Table of contents for issues of International Journal of Quantum Chemistry

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Volume 53, Number 2, January 15, 1995
Volume 90, Number 1, 2002
Volume 108, Number 3, 2008
Volume 108, Number 4, 2008
Volume 108, Number 5, 2008
Volume 109, Number 11, 2009
Volume 110, Number 1, January, 2010
Volume 110, Number 2, February, 2010
Volume 110, Number 3, March 5, 2010
Volume 110, Number 4, March 15, 2010
Volume 110, Number 5, April, 2010
Volume 110, Number 6, May, 2010
Volume 110, Number 7, June, 2010
Volume 110, Number 8, July, 2010
Volume 110, Number 9, August 5, 2010
Volume 110, Number 10, August 15, 2010
Volume 110, Number 11, September, 2010
Volume 110, Number 12, October, 2010
Volume 110, Number 13, November 5, 2010
Volume 110, Number 14, November 15, 2010
Volume 110, Number 15, December, 2010
Volume 111, Number 1, January, 2011
Volume 111, Number 2, February, 2011
Volume 111, Number 3, March 5, 2011
Volume 111, Number 4, March, 2011
Volume 111, Number 5, April, 2011
Volume 111, Number 6, May, 2011
Volume 111, Number 7--8, June / July, 2011
Volume 111, Number 9, August 5, 2011
Volume 111, Number 10, August 15, 2011
Volume 111, Number 11, September, 2011
Volume 111, Number 12, October, 2011
Volume 111, Number 13, November 5, 2011
Volume 111, Number 14, November 15, 2011
Volume 111, Number 15, December, 2011
Volume 112, Number 1, January, 2012
Volume 112, Number 2, January 15, 2012
Volume 112, Number 3, February 5, 2012
Volume 112, Number 4, February 5, 2012
Volume 112, Number 5, March 5, 2012
Volume 112, Number 6, March 15, 2012
Volume 112, Number 7, April 5, 2012
Volume 112, Number 8, April 15, 2012
Volume 112, Number 9, May 5, 2012
Volume 112, Number 10, May 15, 2012
Volume 112, Number 11, June 5, 2012
Volume 112, Number 12, June 15, 2012
Volume 112, Number 13, July 5, 2012
Volume 112, Number 14, July 15, 2012
Volume 112, Number 15, August 5, 2012
Volume 112, Number 16, August 15, 2012
Volume 112, Number 17, September 5, 2012
Volume 112, Number 18, September 15, 2012
Volume 112, Number 19, October 5, 2012
Volume 112, Number 20, October 15, 2012
Volume 112, Number 21, November 5, 2012
Volume 112, Number 22, November 15, 2012
Volume 112, Number 23, December 5, 2012
Volume 112, Number 24, December 15, 2012
Volume 113, Number 1, January 5, 2013
Volume 113, Number 2, January 15, 2013
Volume 113, Number 3, February 5, 2013
Volume 113, Number 4, February 15, 2013
Volume 113, Number 5, March 5, 2013
Volume 113, Number 6, March 15, 2013
Volume 113, Number 7, April 5, 2013
Volume 113, Number 8, April 15, 2013
Volume 113, Number 9, May 5, 2013
Volume 113, Number 10, May 15, 2013
Volume 113, Number 11, June 5, 2013
Volume 113, Number 12, June 15, 2013
Volume 113, Number 13, July 5, 2013
Volume 113, Number 14, July 15, 2013
Volume 113, Number 15, August 5, 2013
Volume 113, Number 16, August 15, 2013
Volume 113, Number 17, September 5, 2013
Volume 113, Number 18, September 15, 2013
Volume 113, Number 19, October 5, 2013
Volume 113, Number 20, October 15, 2013
Volume 113, Number 21, November 5, 2013
Volume 113, Number 22, November 15, 2013
Volume 113, Number 23, December 5, 2013
Volume 113, Number 24, December 15, 2013
Volume 114, Number 1, January 5, 2014
Volume 114, Number 2, January 15, 2014
Volume 114, Number 3, February 5, 2014
Volume 114, Number 4, February 15, 2014
Volume 114, Number 5, March 5, 2014
Volume 114, Number 6, March 15, 2014
Volume 114, Number 7, April 5, 2014
Volume 114, Number 8, April 15, 2014
Volume 114, Number 9, May 5, 2014
Volume 114, Number 10, May 15, 2014
Volume 114, Number 11, June 5, 2014
Volume 114, Number 12, June 15, 2014
Volume 114, Number 13, July 5, 2014
Volume 114, Number 14, July 15, 2014
Volume 114, Number 15, August 5, 2014
Volume 114, Number 16, 2014
Volume 114, Number 17, 2014
Volume 114, Number 18, 2014
Volume 114, Number 19, 2014
Volume 114, Number 20, October 15, 2014
Volume 114, Number 21, November 5, 2014
Volume 114, Number 22, November 15, 2014
Volume 114, Number 23, December 5, 2014
Volume 114, Number 24, December 15, 2014
Volume 115, Number 1, January 5, 2015
Volume 115, Number 2, January 15, 2015
Volume 115, Number 3, February 5, 2015
Volume 115, Number 4, February 15, 2015
Volume 115, Number 5, March 5, 2015
Volume 115, Number 6, March 15, 2015
Volume 115, Number 7, April 5, 2015
Volume 115, Number 8, April 15, 2015
Volume 115, Number 9, May 5, 2015
Volume 115, Number 10, May 15, 2015
Volume 115, Number 11, June 5, 2015
Volume 115, Number 12, June 15, 2015
Volume 115, Number 13, July 5, 2015
Volume 115, Number 14, July 15, 2015
Volume 115, Number 15, August 5, 2015
Volume 115, Number 16, August 15, 2015
Volume 115, Number 17, September 5, 2015
Volume 115, Number 18, September 15, 2015
Volume 115, Number 19, October 5, 2015
Volume 115, Number 20, October 15, 2015
Volume 115, Number 21, November 5, 2015
Volume 115, Number 22, November 15, 2015
Volume 115, Number 23, December 5, 2015
Volume 115, Number 24, December 15, 2015
Volume 116, Number 1, January 5, 2016
Volume 116, Number 2, January 15, 2016
Volume 116, Number 3, February 5, 2016
Volume 116, Number 4, February 15, 2016
Volume 116, Number 5, March 5, 2016
Volume 116, Number 6, March 15, 2016
Volume 116, Number 7, April 5, 2016
Volume 116, Number 8, April 15, 2016
Volume 116, Number 9, May 5, 2016
Volume 116, Number 10, May 15, 2016
Volume 116, Number 11, June 5, 2016
Volume 116, Number 12, June 15, 2016
Volume 116, Number 13, July 5, 2016
Volume 116, Number 14, July 15, 2016
Volume 116, Number 15, August 5, 2016
Volume 116, Number 16, August 15, 2016
Volume 116, Number 17, September 05, 2016
Volume 116, Number 18, September 15, 2016
Volume 116, Number 19, October 5, 2016
Volume 116, Number 20, October 15, 2016
Volume 116, Number 21, November 5, 2016
Volume 116, Number 22, November 15, 2016
Volume 116, Number 23, December 5, 2016
Volume 116, Number 24, December 15, 2016
Volume 117, Number 1, January 5, 2017
Volume 117, Number 2, January 15, 2017
Volume 117, Number 3, February 5, 2017
Volume 117, Number 4, February 15, 2017
Volume 117, Number 5, March 5, 2017
Volume 117, Number 6, March 15, 2017
Volume 117, Number 7, April 5, 2017
Volume 117, Number 8, April 15, 2017
Volume 117, Number 9, May 5, 2017
Volume 117, Number 10, May 15, 2017
Volume 117, Number 11, June 5, 2017
Volume 117, Number 12, June 5, 2017
Volume 117, Number 13, June 5, 2017
Volume 117, Number 14, July 18, 2017
Volume 117, Number 15, August 5, 2017
Volume 117, Number 16, August 15, 2017
Volume 117, Number 17, September 5, 2017
Volume 117, Number 18, September 15, 2017
Volume 117, Number 19, October 5, 2017
Volume 117, Number 20, October 15, 2017
Volume 117, Number 21, November 5, 2017
Volume 117, Number 22, November 15, 2017
Volume 117, Number 23, December 5, 2017
Volume 117, Number 24, December 15, 2017
Volume 118, Number 1, January 5, 2018
Volume 118, Number 2, January 15, 2018
Volume 118, Number 3, February 5, 2018
Volume 118, Number 4, February 15, 2018
Volume 118, Number 5, March 5, 2018
Volume 118, Number 6, March 15, 2018
Volume 118, Number 7, April 5, 2018
Volume 118, Number ??, February, 2018


International Journal of Quantum Chemistry
Volume 53, Number 2, January 15, 1995

            Jens Peder Dahl and   
       Thomas Jòorgensen   On the Dirac--Kepler Problem: The
                                  Johnson--Lippmann Operator,
                                  Supersymmetry, and Normal-Mode
                                  Representations  . . . . . . . . . . . . 161--181


International Journal of Quantum Chemistry
Volume 90, Number 1, 2002

              Richard J. Mathar   Mutual conversion of three flavors of
                                  Gaussian type orbitals . . . . . . . . . 227--243


International Journal of Quantum Chemistry
Volume 108, Number 3, 2008

            Alexander Isaev and   
                  Tapas Kar and   
                 Steve Scheiner   Periodicity in proton conduction along a
                                  H-bonded chain. Application to
                                  biomolecules . . . . . . . . . . . . . . 607--616

International Journal of Quantum Chemistry
Volume 108, Number 4, 2008

            Silvia Curteanu and   
                    Florin Leon   Optimization strategy based on genetic
                                  algorithms and neural networks applied
                                  to a polymerization process  . . . . . . 617--630
               Mitsuo Shoji and   
              Hiroshi Isobe and   
                 Toru Saito and   
         Hirotaka Yabushita and   
            Kenichi Koizumi and   
          Yasutaka Kitagawa and   
           Shusuke Yamanaka and   
           Takashi Kawakami and   
          Mitsutaka Okumura and   
          Masayuki Hagiwara and   
              Kizashi Yamaguchi   Theory of chemical bonds in
                                  metalloenzymes. VII. Hybrid-density
                                  functional theory studies on the
                                  electronic structures of P450  . . . . . 631--650
          Gustavo A. Arteca and   
           Jean Pierre Rank and   
                       O. Tapia   Generalized electronic diabatic approach
                                  to structural similarity in
                                  two-dimensional potential energy
                                  surfaces of various topologies . . . . . 651--666
                   Jozsef Garai   Mathematical formulas describing the
                                  sequences of the periodic table  . . . . 667--670
            Anatoliy V. Luzanov   Matrix-covariant representation of
                                  high-order configuration interaction and
                                  coupled cluster theories . . . . . . . . 671--695
              M. Z. Kassaee and   
                 H. Arefrad and   
                  M. Ghambarian   Novel silicon nanorings:
                                  Persilacyclacenes at DFT . . . . . . . . 696--707
        Sergei F. Vyboishchikov   Partitioning of atomization energy . . . 708--718
           Ram Kuntal Hazra and   
                Manas Ghosh and   
            S. P. Bhattacharyya   Quantum adiabatic switching route to the
                                  impurity modulated states of $2$-D
                                  quantum dots with different switching
                                  functions  . . . . . . . . . . . . . . . 719--730
            Youhei Maruyama and   
                Kenta Hongo and   
         Masanori Tachikawa and   
          Yoshiyuki Kawazoe and   
               Hiroshi Yasuhara   Ab initio interpretation of Hund's rule
                                  for the methylene molecule: Variational
                                  optimization of its molecular geometries
                                  and energy component analysis  . . . . . 731--743
                  E. Charro and   
                  Z. Curiel and   
               I. Martín   Spontaneous radiative decay rates in
                                  Ga-like ions . . . . . . . . . . . . . . 744--753
 Daniel J. V. A. dos Santos and   
              Ana S. Newton and   
            Raul Bernardino and   
                 Rita C. Guedes   Substituent effects on O\bondH and
                                  S\bondH bond dissociation enthalpies of
                                  disubstituted phenols and thiophenols    754--761
               Julien Preat and   
            Denis Jacquemin and   
              Eric A. Perp\`ete   Tayloring standard TDDFT approaches for
                                  computing UV/Vis transitions in
                                  thiocarbonyl chromophores  . . . . . . . 762--773
                      A. Grassi   A relationship between atomic
                                  correlation energy and Tsallis entropy   774--778
       Shabaan A. K. Elroby and   
               Kyu Hwan Lee and   
                  Seung Joo Cho   Significance of charge-dipolar moiety
                                  interaction: Computational study of
                                  cyanospherands . . . . . . . . . . . . . 779--787
                   Yibo Lei and   
               Bingbing Suo and   
                  Anyang Li and   
                Yusheng Dou and   
                 Yubin Wang and   
                     Zhenyi Wen   Involvement of excited triplet state in
                                  the photodissociation of cyclobutane . . 788--796
  Navaratnarajah Kuganathan and   
              Jennifer C. Green   Mercury telluride crystals encapsulated
                                  within single walled carbon nanotubes: a
                                  density functional study . . . . . . . . 797--807
         Abraham F. Jalbout and   
                   Aned de Leon   Charge transfer stabilization of an
                                  excess electron on a molecular surface   808--813
        Nicholas Y. Palermo and   
      József Csontos and   
          Richard F. Murphy and   
            Sándor Lovas   Role of aromatic residues in stabilizing
                                  the secondary and tertiary structure of
                                  avian pancreatic polypeptide . . . . . . 814--819

International Journal of Quantum Chemistry
Volume 108, Number 5, 2008

             Milan Randi\'c and   
           Alexandru T. Balaban   Ring signatures for benzenoids with up
                                  to seven rings, Part 1: Catacondensed
                                  systems  . . . . . . . . . . . . . . . . 865--897
       Alexandru T. Balaban and   
                 Milan Randi\'c   Ring signatures for benzenoids with up
                                  to seven rings, Part 2: Pericondensed
                                  systems  . . . . . . . . . . . . . . . . 898--926


International Journal of Quantum Chemistry
Volume 109, Number 11, 2009

                Jacek Karwowski   Inverse problems in quantum chemistry    2456--2463
        Zoltán Rolik and   
          Ágnes Szabados   Multipartitioning Mòller--Plesset
                                  perturbation theory: Size-extensivity at
                                  third order and symmetry conservation    2554--2563


International Journal of Quantum Chemistry
Volume 110, Number 1, January, 2010

                 Nino Russo and   
     Victor Ya. Antonchenko and   
             Eugene S. Kryachko   Molecular self-organization in micro-,
                                  nano-, and macro-dimensions: From
                                  molecules to water, nanoparticles, DNA
                                  and proteins . . . . . . . . . . . . . . 1--4
                      Anonymous   List of participants . . . . . . . . . . 5--10
            Larissa Brizhik and   
           Alexander Eremko and   
             Bernard Piette and   
              Wojtek Zakrzewski   Davydov's solitons in zigzag carbon
                                  nanotubes  . . . . . . . . . . . . . . . 11--24
            Larissa Brizhik and   
           Alexander Eremko and   
             Bernard Piette and   
              Wojtek Zakrzewski   Ratchet effect of Davydov's solitons in
                                  nonlinear low-dimensional nanosystems    25--37
                 Taras Bryk and   
                   Ihor Mryglod   Nonhydrodynamic collective processes in
                                  molten salts: Theory and ab initio
                                  simulations  . . . . . . . . . . . . . . 38--45
   Alexander P. Chetverikov and   
             Werner Ebeling and   
              Manuel G. Velarde   Thermal solitons and solectrons in
                                  nonlinear conducting chains  . . . . . . 46--61
            L. N. Christophorov   Self-organization effects in reactions
                                  of macromolecules  . . . . . . . . . . . 62--66
         Marina L. Dekhtyar and   
     Taisiya Ye. Korochkova and   
            Viktor M. Rozenbaum   Directed mechanical motion in
                                  nonequilibrium nanosystems: Occurrence
                                  conditions and kinematic controllability 67--76
                S. P. Dolin and   
          T. Yu. Mikhailova and   
                M. V. Solin and   
         N. N. Breslavskaya and   
                    A. A. Levin   Three-dimensional H-bonding and
                                  ferroelectric transition in KDP.
                                  Quantum-chemical study . . . . . . . . . 77--82
              Yuri Gaididei and   
      Volodymyr P. Kravchuk and   
                 Denis D. Sheka   Magnetic vortex dynamics induced by an
                                  electrical current . . . . . . . . . . . 83--97
               Philip E. Hoggan   Four-center Slater-type orbital
                                  molecular integrals without orbital
                                  translations . . . . . . . . . . . . . . 98--103
             Eugene S. Kryachko   Three computational mise-en-sc\`enes of
                                  red- and blue-shifted hydrogen bonding
                                  motifs: Concept of negative
                                  intramolecular coupling --- What else?   104--119
                V. V. Kuvichkin   Lipid--nucleic acids interactions as
                                  base for organization and expression of
                                  cellular genome  . . . . . . . . . . . . 120--126
               Victor D. Lakhno   Davydov's solitons in a homogeneous
                                  nucleotide chain . . . . . . . . . . . . 127--137
             Tiziana Marino and   
          Donatella Mazzuca and   
                 Nino Russo and   
           Marirosa Toscano and   
                    Andre Grand   On the interaction of rubidium and
                                  cesium mono-, strontium and barium
                                  bi-cations with DNA and RNA bases. A
                                  theoretical study  . . . . . . . . . . . 138--147
       Alexandra T. Marques and   
         Pedro A. Fernandes and   
        Maria João Ramos   Structural analysis of ABAD point
                                  mutations causing
                                  2-methyl-3-hydroxylbutyryl-coA
                                  deficiency . . . . . . . . . . . . . . . 148--160
       K. V. Miroshnychenko and   
             A. V. Shestopalova   The effect of drug-DNA interactions on
                                  the intercalation site formation . . . . 161--176
           S. A. Moskalenko and   
             M. A. Liberman and   
              E. V. Dumanov and   
                 I. V. Podlesny   Collective properties and combined
                                  quantum transitions of two-dimensional
                                  magnetoexcitons  . . . . . . . . . . . . 177--194
             O. V. Ogloblya and   
          Yu. I. Prylutskyy and   
            Yu. M. Strzhemechny   Peculiarities of conductance of carbon
                                  nanotube-based quantum dots  . . . . . . 195--201
       Nicolas Panagiotides and   
        Nicolas I. Papanicolaou   Diffusion of platinum adatoms and dimers
                                  on Pt(111) surface by molecular-dynamics
                                  simulation . . . . . . . . . . . . . . . 202--209
            Evgeny A. Pidko and   
           Rutger A. van Santen   Molecular recognition in
                                  cation-exchanged zeolites  . . . . . . . 210--220
             Agata Scordino and   
             Rosaria Grasso and   
              Marisa Gulino and   
             Luca Lanzan\`o and   
         Francesco Musumeci and   
         Giuseppe Privitera and   
           Maurizio Tedesco and   
            Antonio Triglia and   
                Larissa Brizhik   Delayed luminescence from collagen as
                                  arising from soliton and small polaron
                                  states . . . . . . . . . . . . . . . . . 221--229
            M. Y. Tkachenko and   
            O. P. Boryskina and   
         A. V. Shestopalova and   
              M. Y. Tolstorukov   ProtNA-ASA: Protein-nucleic acid
                                  structural database with information on
                                  accessible surface area  . . . . . . . . 230--232
             G. P. Tsironis and   
                  A. Ciudad and   
                   J. M. Sancho   Electrostatic analysis of charge
                                  interactions in proteins . . . . . . . . 233--241
          Sergei I. Voychuk and   
         Elena N. Gromozova and   
           Mikhail G. Sadovskiy   The model of fungal population dynamics
                                  affected by nystatin . . . . . . . . . . 242--251
                Allan Widom and   
        Yogendra Srivastava and   
               Vincenzo Valenzi   The biophysical basis of Benveniste
                                  experiments: Entropy, structure, and
                                  information in water . . . . . . . . . . 252--256
    Alexander V. Yakubovich and   
        Andrey V. Solov'yov and   
                 Walter Greiner   Conformational changes in polypeptides
                                  and proteins . . . . . . . . . . . . . . 257--269
              L. V. Yakushevich   Nonlinear dynamics of DNA: Velocity of
                                  the kinks activated in homogeneous
                                  polynucleotide chains  . . . . . . . . . 270--275

International Journal of Quantum Chemistry
Volume 110, Number 2, February, 2010

           Antonio Lagan\`a and   
              Antonino Polimeno   Introduction . . . . . . . . . . . . . . 277--277
Saravana Prakash Thirumuruganandham and   
            Herbert M. Urbassek   Low-frequency vibrational modes in blue
                                  opsin: a computational study . . . . . . 278--283
      Pedro C. R. Rodrigues and   
 Fernando M. S. Silva Fernandes   Phase behavior of ionic clusters down to
                                  nanoscale. A review of recent work . . . 284--292
         Rui P. S. Fartaria and   
     Filomena F. M. Freitas and   
 Fernando M. S. Silva Fernandes   Models for the adsorption and
                                  self-assembly of ethanol and
                                  1-decanethiol on Au(111) surfaces. A
                                  comparative study by computer simulation 293--306
   Boaz Galdino de Oliveira and   
             Mozart Neves Ramos   Dihydrogen bonds and blue-shifting
                                  hydrogen bonds: a theoretical study of
                                  AH\dottedbondHCF$_3$ and
                                  TH$_2$\dottedbondHCF$_3$ model systems
                                  with A = Li or Na and T = Be or Mg . . . 307--316
         Per E. M. Siegbahn and   
       Margareta R. A. Blomberg   Bond-dissociation using hybrid DFT . . . 317--322
         Rodrigo Casasnovas and   
                  Juan Frau and   
Joaquín Ortega-Castro and   
             Antoni Salv\`a and   
              Josefa Donoso and   
         Francisco Muñoz   Simplification of the CBS-QB3 method for
                                  predicting gas-phase deprotonation free
                                  energies . . . . . . . . . . . . . . . . 323--330
               Alex Domingo and   
    Maria \`Angels Carvajal and   
                  Coen de Graaf   Spin crossover in Fe(II) complexes: An
                                  ab initio study of ligand
                                  $\sigma$-donation  . . . . . . . . . . . 331--337
                   A. Meyer and   
                 F. Pascale and   
      C. M. Zicovich-Wilson and   
                      R. Dovesi   Magnetic interactions and electronic
                                  structure of uvarovite and andradite
                                  garnets. An ab initio all-electron
                                  simulation with the CRYSTAL06 program    338--351
           Costantino Zazza and   
                 Nico Sanna and   
              Simone Tatoli and   
         Massimiliano Aschi and   
                   Amedeo Palma   Compound I in horseradish peroxidase
                                  enzyme: Magnetic state assessment by
                                  quadratric configuration interaction
                                  calculations . . . . . . . . . . . . . . 352--357
             Sergio Rampino and   
         Dimitris Skouteris and   
               Antonio Lagan\`a   Microscopic branching processes: The O +
                                  O$_2$ reaction and its relaxed potential
                                  representations  . . . . . . . . . . . . 358--367
            Silvia Carlotto and   
           Camilla Ferrante and   
          Antonino Polimeno and   
             Caterina Benzi and   
                Vincenzo Barone   Interpretation of the emission
                                  fluorescence spectra of two
                                  fluoroionophores: DMABN-Crown4 and
                                  DMABN-Crown5 . . . . . . . . . . . . . . 368--375
                 Giuseppe Lanza   A theoretical study on the LaF$_3$
                                  molecule embedded in argon matrix  . . . 376--386
             Mirco Zerbetto and   
          Antonino Polimeno and   
                 Eva Meirovitch   C$^{++}$ OPPS, a new software for the
                                  interpretation of protein dynamics from
                                  nuclear magnetic resonance measurements  387--405
       Raffaella Demichelis and   
       Bartolomeo Civalleri and   
           Matteo Ferrabone and   
                 Roberto Dovesi   On the performance of eleven DFT
                                  functionals in the description of the
                                  vibrational properties of
                                  aluminosilicates . . . . . . . . . . . . 406--415
               L. Valenzano and   
                 F. Pascale and   
                 M. Ferrero and   
                      R. Dovesi   Ab initio quantum-mechanical prediction
                                  of the IR and Raman spectra of Ca$_3$
                                  Cr$_2$ Si$_3$ O$_{12}$ Uvarovite garnet  416--421
        Noelia Faginas-Lago and   
      Alessandro Costantini and   
Fermín Huarte-Larrañaga   Direct calculation of the rate
                                  coefficients on the grid: Exact quantum
                                  versus semiclassical results for N +
                                  N$_2$  . . . . . . . . . . . . . . . . . 422--431
      Diogo A. R. S. Latino and   
         Rui P. S. Fartaria and   
     Filomena F. M. Freitas and   
 João Aires-De-Sousa and   
 Fernando M. S. Silva Fernandes   Approach to potential energy surfaces by
                                  neural networks. A review of recent work 432--445
           Antonio Lagan\`a and   
                Osvaldo Gervasi   A priori molecular virtual reality on
                                  EGEE grid  . . . . . . . . . . . . . . . 446--453
   A. L. Tchougréeff and   
     J. G. Ángyán   Classes of admissible
                                  exchange-correlation density functionals
                                  for pure spin and angular momentum
                                  states . . . . . . . . . . . . . . . . . 454--475
           Fabrizio Santoro and   
                Vincenzo Barone   Computational approach to the study of
                                  the lineshape of absorption and
                                  electronic circular dichroism spectra    476--486

International Journal of Quantum Chemistry
Volume 110, Number 3, March 5, 2010

                 Nino Russo and   
             Vincenzo Aquilanti   Preface: Papers collected on the
                                  occasion of the 34th Congress of
                                  Chemists of Latin Expression (XXXIV
                                  CHITEL)  . . . . . . . . . . . . . . . . 487--488
         G. M. A. Junqueira and   
                M. S. Faria and   
        A. M. Da Silva, Jr. and   
               H. F. Dos Santos   Theoretical study of nonlinear optical
                                  properties of oxocarbon derivatives  . . 489--497
            D. Hammout\`ene and   
                 M. Hochlaf and   
                 I. Ciofini and   
                       C. Adamo   Electronic spectrum of 2-pyridone$^+$:
                                  Ab initio and time-dependent density
                                  functional calculations  . . . . . . . . 498--504
              A. M. Velasco and   
            C. Lavín and   
                  I. Martin and   
                 M. V. Vega and   
            J. Pitarch-Ruiz and   
 J. Sánchez-Marín   A theoretical study of the rotational
                                  structure of the $\epsilon$(0,0) band of
                                  NO . . . . . . . . . . . . . . . . . . . 505--512
        Élise Dumont and   
Pierre-François Loos and   
         Ad\`ele D. Laurent and   
                 Xavier Assfeld   Electronic effects and ring strain
                                  influences on the electron uptake by
                                  selenium-containing bonds  . . . . . . . 513--523
           Emilbus A. Uribe and   
             Martha C. Daza and   
  José L. Villaveces and   
              Silvia A. Delgado   On the nature of copper--hydrogen
                                  bonding: AIM and NBO analysis of CuH$_n$
                                  $(1 \leq n \leq 6)$ complexes  . . . . . 524--531
            R. H. Contreras and   
         R. Suardíaz and   
            C. Pérez and   
            R. Crespo-Otero and   
       J. San Fabián and   
 J. M. García de la Vega   NMR spin--spin coupling constants and
                                  hyperconjugative interactions  . . . . . 532--539
           Vincent Tognetti and   
            Guillaume Fayet and   
                    Carlo Adamo   Can molecular quantum descriptors
                                  predict the butene selectivity in
                                  nickel(II) catalyzed ethylene
                                  dimerization? A QSPR study . . . . . . . 540--548
       Juan de Dios Garrido and   
Marco Antonio Chaer Nascimento and   
         Maikel Yusat Ballester   Influence of oxygen vibrational
                                  excitation on HS + O$_2$ reactive
                                  collisions . . . . . . . . . . . . . . . 549--557
           Giampaolo Barone and   
                 Dario Duca and   
         Francesco Ferrante and   
            Gianfranco La Manna   CASSCF/CASPT2 analysis of the
                                  fragmentation of H$_2$ on a Pd$_4$
                                  cluster  . . . . . . . . . . . . . . . . 558--562
          Francisco Torrens and   
              Gloria Castellano   Cluster nature of the solvent features
                                  of single-wall carbon nanohorns  . . . . 563--570
        Beno\^\it Bra\"\ida and   
            Philippe C. Hiberty   Explicit solvation effects on the
                                  conventional resonance model for
                                  protonated imine, carbonyl, and
                                  thiocarbonyl compounds . . . . . . . . . 571--577
       Philippe Carbonniere and   
                 Claude Pouchan   Time-independent and time-dependent
                                  methods for the calculation of the
                                  vibrational spectra: H$_2$ CN as example 578--585
  Yoana Pérez-Badell and   
                Luis A. Montero   Multiple minima hypersurfaces studies of
                                  aluminosilicate hydration  . . . . . . . 586--594
            Liliana Mammino and   
             Mwadham M. Kabanda   A computational study of the carboxylic
                                  acid of phloroglucinol in vacuo and in
                                  water solution . . . . . . . . . . . . . 595--623
            Roberto Improta and   
            Alessandro Lami and   
            Vincenzo Barone and   
               Fabrizio Santoro   Time-dependent and time-independent
                                  approaches for the computation of
                                  absorption spectra of Uracil derivatives
                                  in solution  . . . . . . . . . . . . . . 624--636
         Cristina Puzzarini and   
                Vincenzo Barone   Benchmark calculations for molecules in
                                  the gas phase: State-of-the-art
                                  coupled-cluster computations . . . . . . 637--655
               V. Minicozzi and   
                     S. Morante   Is Cu involved in prion oligopeptide
                                  stability? Experiments and numerical
                                  simulations  . . . . . . . . . . . . . . 656--680
               V. I. Poltev and   
        E. Rodríguez and   
            T. I. Grokhlina and   
               A. Deriabina and   
                    E. Gonzalez   Computational study of the molecular
                                  mechanisms of caffeine action: Caffeine
                                  complexes with adenosine receptors . . . 681--688
  Sergio A. González and   
            Andrés Reyes   Nuclear quantum effects on the He$_2$
                                  H$^+$ complex with the nuclear molecular
                                  orbital approach . . . . . . . . . . . . 689--696
              Cristina Iuga and   
Simón Olguín Uribe and   
            Luis D. Miranda and   
             Annik Vivier-Bunge   Selectivity in radical alkylation of
                                  substituted pyrroles . . . . . . . . . . 697--705
           R. Flores-Moreno and   
                   J. Melin and   
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Three approximations to the nonlocal and
                                  energy-dependent correlation potential
                                  in electron propagator theory  . . . . . 706--715
         Luiz F. Roncaratti and   
             Vincenzo Aquilanti   Whittaker--Hill equation, Ince
                                  polynomials, and molecular torsional
                                  modes  . . . . . . . . . . . . . . . . . 716--730
                Mirco Ragni and   
Ana Carla Peixoto Bitencourt and   
   Cristiane Da S. Ferreira and   
         Vincenzo Aquilanti and   
          Roger W. Anderson and   
           Robert G. Littlejohn   Exact computation and asymptotic
                                  approximations of $6j$ symbols:
                                  Illustration of their semiclassical
                                  limits . . . . . . . . . . . . . . . . . 731--742
            Fernando Ruette and   
     Morella Sánchez and   
            Olga Castellano and   
         Humberto Soscún   Methodologies to analyze surface bonding
                                  properties using parametric and density
                                  functional methods . . . . . . . . . . . 743--754
          M. Sánchez and   
                M. Oldenhof and   
              J. A. Freitez and   
               K. C. Mundim and   
                      F. Ruette   An improvement of quantum parametric
                                  methods by using SGSA parameterization
                                  technique and new elementary parametric
                                  functionals  . . . . . . . . . . . . . . 755--764
           Giuliano Alagona and   
                  Caterina Ghio   Dependence of the Wittig reaction
                                  mechanism on the environment and on the
                                  substituents at the aldehyde group and
                                  at the phosphonium ylide . . . . . . . . 765--776
Patrícia R. P. Barreto and   
              F. Palazzetti and   
                  G. Grossi and   
                A. Lombardi and   
               G. S. Maciel and   
                A. F. A. Vilela   Range and strength of intermolecular
                                  forces for van der Waals complexes of
                                  the type H$_2$X$_n$-Rg, with X $=$ O, S
                                  and $n = 1, 2$ . . . . . . . . . . . . . 777--786

International Journal of Quantum Chemistry
Volume 110, Number 4, March 15, 2010

                   M. Korek and   
                 S. Hammoud and   
                        T. Harb   Theoretical calculation of the low
                                  laying electronic states of the
                                  molecular ion RbH$^+$  . . . . . . . . . 787--797
             Kousik Samanta and   
                Danny L. Yeager   Obtaining positions and widths of
                                  scattering resonances from a complex
                                  multiconfigurational self-consistent
                                  field state using the M$_1$ method . . . 798--812
              Min-Hsien Liu and   
               Ken-Fa Cheng and   
                 Cheng Chen and   
                   Yaw-Sun Hong   Computational study on the comparative
                                  synthesis of energetic FOX-7 derivatives 813--820
                  H. Raissi and   
              A. F. Jalbout and   
               M. Yoosefian and   
             Mustapha Fazli and   
                A. Nowroozi and   
                M. Shahinin and   
                     A. De Leon   Intramolecular hydrogen bonding in
                                  structural conformers of 2-amino
                                  methylene malonaldehyde: AIM and NBO
                                  studies  . . . . . . . . . . . . . . . . 821--830
             Abraham F. Jalbout   Endo[metallo] SWNT-amino acid
                                  interactions: a theoretical study  . . . 831--837
             F. J. Melendez and   
          Omar Urzúa and   
          M. Judith Percino and   
              Victor M. Chapela   A theoretical study on three
                                  conformational structures of
                                  2,6-distyrylpyridine . . . . . . . . . . 838--849
                   Fen Wang and   
                Qingxi Meng and   
                        Ming Li   Mechanism of rhodium-catalyzed
                                  hydroacylation of propylene using
                                  formaldehyde: a computational study  . . 850--859
                  Wen-Wu Xu and   
                Xin-Guo Liu and   
               Shi-Xia Luan and   
                Qing-Gang Zhang   Quasi-classical trajectory study on He+H
                                  /D /T reactions  . . . . . . . . . . . . 860--864
               Shi-Ling Sun and   
              Guo-Chun Yang and   
             Chun-Sheng Qin and   
              Yong-Qing Qiu and   
                 Li-Kai Yan and   
               Zhong-Min Su and   
                 Rong-Shun Wang   The influence of M\ldotsM attraction on
                                  nonlinear optical properties of
                                  (XMPH$_3$)$_2$ (X $=$ F, Cl; and M = Au,
                                  Ag and Cu): a theoretical study  . . . . 865--873
             Antonio Monari and   
          Jose Pitarch-Ruiz and   
      Gian Luigi Bendazzoli and   
        Stefano Evangelisti and   
             Jose Sanchez-Marin   High-spin states in tetrahedral X$_4$
                                  clusters (X $=$ H, Li, Na, K)  . . . . . 874--884
               Ronaldo Giro and   
       Liliana Y. A. Davila and   
        Angelita M. Machado and   
          Marilia J. Caldas and   
                  Leni Akcelrud   Theoretical analysis of aggregation in
                                  block-copolymer films: The optical
                                  signature  . . . . . . . . . . . . . . . 885--892
                  H. Raissi and   
         Abraham F. Jalbout and   
                  B. Abbasi and   
                   F. Fazli and   
                  F. Farzad and   
                   E. Nadim and   
                   Aned de Leon   Intramolecular hydrogen bond in
                                  3-imino-propenylamine isomers: AIM and
                                  NBO studies  . . . . . . . . . . . . . . 893--901
              A. V. Luzanov and   
                   O. A. Zhikol   Electron invariants and excited state
                                  structural analysis for electronic
                                  transitions within CIS, RPA, and TDDFT
                                  models . . . . . . . . . . . . . . . . . 902--924
                   Yang Gao and   
              Xiaohong Shen and   
                  Haoping Zheng   Equivalent potential of water for
                                  electronic structure of asparagine . . . 925--938
             Elisey Mazilov and   
         Evgeniya Ogurtsova and   
           Alexander Shamov and   
          Grigorii Khrapkovskii   The monomolecular mechanism of the
                                  gas-phase thermal decomposition of
                                  primary $N$-nitramines . . . . . . . . . 939--945
                Tsz-Yan Soo and   
                  Changyong Qin   Adsorption and dissociation of carbon
                                  trioxide on Ag(100)  . . . . . . . . . . 946--952
               Aned De Leon and   
         Abraham F. Jalbout and   
             Vladimir A. Basiuk   [80]Fullerene--amino acid interactions:
                                  Theoretical insights . . . . . . . . . . 953--959
              John R. Sabin and   
          Frederick Gregory and   
                  Naja Jeppesen   Book reviews . . . . . . . . . . . . . . 960--961
              Richard J. Mathar   Erratum: Mutual conversion of three
                                  flavors of Gaussian type orbitals  . . . 962--962

International Journal of Quantum Chemistry
Volume 110, Number 5, April, 2010

           A. L. Frapiccini and   
             J. M. Randazzo and   
                 G. Gasaneo and   
              F. D. Colavecchia   A general method to obtain Sturmian
                                  functions for continuum and bound state
                                  problems with Coulomb interactions . . . 963--974
                    Zhi Cao and   
                   Renfa Li and   
                   Weiyang Chen   A 3D graphical representation of DNA
                                  sequence based on numerical coding
                                  method . . . . . . . . . . . . . . . . . 975--980
                 Zoheir Ezziane   Quantum computing measurement and
                                  intelligence . . . . . . . . . . . . . . 981--992
             Sabyasachi Kar and   
                       Y. K. Ho   Calculations of D-wave bound states and
                                  resonance states of the screened helium
                                  atom using correlated exponential wave
                                  functions  . . . . . . . . . . . . . . . 993--1002
              Eno E. Ebenso and   
               Taner Arslan and   
           Fatma Kandemirli and   
            Necmettin Caner and   
                       Ian Love   Quantum chemical studies of some
                                  rhodanine azosulpha drugs as corrosion
                                  inhibitors for mild steel in acidic
                                  medium . . . . . . . . . . . . . . . . . 1003--1018
        Vithaya Ruangpornvisuti   A DFT investigation of dissociation of
                                  nitrous acid, transformation of its
                                  monomeric isomers, their dimeric
                                  isomers, and dimerization  . . . . . . . 1019--1029
                  Y. Hamade and   
                   F. Taher and   
                     Y. Monteil   Theoretical electronic studies of
                                  aluminum monobromide and aluminum
                                  monoiodide . . . . . . . . . . . . . . . 1030--1040
        Mehmet Ferdi Fellah and   
                      Isik Onal   A density functional study of
                                  1,1,5-tris(4-dimethylaminophenyl)-3-methyl-divinylene  1041--1047
       Dalva E. C. Ferreira and   
       Wagner B. De Almeida and   
               Ademir Neves and   
               Willian R. Rocha   Broken symmetry density functional study
                                  of a mixed-valence unsymmetrical
                                  dinuclear iron complex . . . . . . . . . 1048--1055
               Xiaofeng Wei and   
               Dongju Zhang and   
            Changqiao Zhang and   
                    Chengbu Liu   Theoretical study of the Michael
                                  addition of acetylacetone to methyl
                                  vinyl ketone catalyzed by the ionic
                                  liquid 1-butyl-3-methylimidazolium
                                  hydroxide  . . . . . . . . . . . . . . . 1056--1062
      Alexander V. Nikolaev and   
              Bart Verberck and   
               Galina V. Ionova   Molecular interaction energies and
                                  optimal configuration of a cubane dimer  1063--1069
      Adoniel W. S. Antunes and   
   Wiliam Ferreira Da Cunha and   
     Geraldo Magela E Silva and   
  João B. L. Martins and   
                Ricardo Gargano   Dynamical properties and thermal rate
                                  coefficients for the Na + HF reaction
                                  using genetic algorithm  . . . . . . . . 1070--1079
                   Lili Sun and   
              Yingfei Chang and   
                Shuwei Tang and   
                  Rongshun Wang   Orientation of endohedral H$_2$, CO, and
                                  LiH inside heptagon-containing C$_{58}$
                                  and C$_{58}$ H$_{18}$  . . . . . . . . . 1080--1085
               Wataru Yamaguchi   $\delta$ and $\sigma$ vs. $\pi$
                                  conflicting aromatic pentagonal ring of
                                  tungsten with a planar pentacoordinate
                                  carbon at the ring center  . . . . . . . 1086--1091
                 Ajay Chaudhari   Hydrogen bonding interaction between
                                  1,4-dioxane and water  . . . . . . . . . 1092--1099
                Jeanet Conradie   Bonding in titanocenyl complexes
                                  containing O,O$^\prime$-cyclic ligands   1100--1107
                   Lin Zhuo and   
                  Feng Chen and   
                  Bing Cong Gou   High-lying core-excited quartet states
                                  in Li-like N$^{4+}$ and F$^{6+}$ ions    1108--1116
                   Sven Larsson   Superconductivity in cuprates: Details
                                  of electron phonon coupling  . . . . . . 1117--1126
              Chaoyong Mang and   
                Caiping Liu and   
                      Kechen Wu   Theoretical determination of lowest
                                  structures of all-metal aromatic
                                  clusters M$_4$L$_2$ (M $=$ Al, Ga, In,
                                  Tl; L = Li, Na, K, Rb, Cs) . . . . . . . 1127--1135
            Alexander Isaev and   
                  Tapas Kar and   
                 Steve Scheiner   Erratum: Periodicity in proton
                                  conduction along a H-bonded chain.
                                  Application to biomolecules  . . . . . . 1136--1136

International Journal of Quantum Chemistry
Volume 110, Number 6, May, 2010

Jaime Fernández Rico and   
        Rafael López and   
                Ignacio Ema and   
       Guillermo Ramírez   Additivity and transferability of
                                  exchange energy  . . . . . . . . . . . . 1137--1141
                  Min Zhang and   
                     Yan Li and   
                Ze-Sheng Li and   
                  Jia-Zhong Sun   Theoretical study on the influence of
                                  ancillary ligand on the spectroscopic
                                  properties and electronic structures of
                                  phosphorescent Pt(II) complexes  . . . . 1142--1151
                  V. Bertin and   
     R. Lopez-Rendón and   
               G. del Angel and   
                 E. Poulain and   
           R. Avilés and   
                    V. Uc-Rosas   Comparative theoretical study of small
                                  Rh$_n$ nanoparticles $(2 \leq n \leq 8)$
                                  using DFT methods  . . . . . . . . . . . 1152--1164
           I. Bhattacharyya and   
                  B. Mondal and   
                 N. C. Bera and   
                      A. K. Das   Structure and dissociation of cyanogen
                                  halides BrCN and ICN . . . . . . . . . . 1165--1171
             Katsuhisa Ohta and   
                Toshikazu Sakai   Intuitive local picture for spin
                                  polarization of chemical bonds . . . . . 1172--1187
          Payam Nasertayoob and   
               Shant Shahbazian   Revisiting the foundations of the
                                  quantum theory of atoms in molecules:
                                  The subsystem variational procedure and
                                  the finite nuclear models  . . . . . . . 1188--1196
                 Xinyu Peng and   
                 Xueye Wang and   
                 Liming Liu and   
               Yanling Wang and   
                  Yuanqiang Tan   Mechanisms for H$_2$ O decomposition on
                                  the Si(111)-7 $\times$ 7 surface: A DFT
                                  cluster model study  . . . . . . . . . . 1197--1205
             Dulal C. Ghosh and   
                   Nazmul Islam   Semiempirical evaluation of the global
                                  hardness of the atoms of 103 elements of
                                  the periodic table using the most
                                  probable radii as their size descriptors 1206--1213
              Xiao-Xia Zhao and   
                  Feng-Ling Liu   Mechanism for the gas-phase hydrogen
                                  fluoride-mediated decomposition of
                                  peroxyacetyl nitrate (PAN) studied by
                                  DFT method . . . . . . . . . . . . . . . 1214--1223
                 Wen-Hui Hu and   
               Kai-Jun Yuan and   
             Yong-Chang Han and   
              Chuan-Cun Shu and   
                   Shu-Lin Cong   Three-peak Autler--Townes splitting in
                                  the photoelectron spectrum of Li$_2$
                                  molecules caused by femtosecond laser
                                  pulses . . . . . . . . . . . . . . . . . 1224--1234
                      Yu Xu and   
              Fengjuan Zhao and   
                  Yan Zhang and   
                  Yulong Gu and   
              Tongxiang Liu and   
                       Jian Cui   Potential high-energy pentazolides:
                                  HB(N$_5$)$_3$M$_{1{\sim}2}$(N$_5$)$_3$BH
                                  (M $=$ Be, Mg, Ca, Zn, and Cd) . . . . . 1235--1244
                     Lin Xu and   
               Jian-Wei Zou and   
                Qing-Sen Yu and   
                      Peng Sang   Computational insights into halogen
                                  bonding between P Cl contact and several
                                  electron donors  . . . . . . . . . . . . 1245--1251
               Jin Can Chen and   
               Lan Mei Chen and   
                Si Yan Liao and   
           Kang Cheng Zheng and   
                  Liang Nian Ji   A DFT study on the hydrolysis mechanism
                                  of NH-tautomeric antitumors of
                                  [HL][trans-RuCl$_4$L(dmso-S)]  . . . . . 1252--1263
                  Yong Yang and   
                       Ying Liu   Hydrogen bond of radicals: Interaction
                                  of HNO with HCO, HNO, and HOO  . . . . . 1264--1272
                 Xiu Hui Lu and   
                Wei Rong Wu and   
                    Xin Che and   
               Jun Feng Han and   
                      Le Yi Shi   Theoretical study of mechanism of
                                  cycloaddition reaction between
                                  dimethylmethylene carbene and
                                  formaldehyde . . . . . . . . . . . . . . 1273--1278
            Fernando Mendizabal   Theoretical study of Au$_3$ (CH$_3$ N
                                  COCH$_3$)$_3$$_n$ $\cdot$
                                  2,4,7-trinitro-9-fluorenone $(n = 1, 2)$
                                  complexes  . . . . . . . . . . . . . . . 1279--1286
                 Shuhong Xu and   
               Chunlei Wang and   
                     Yiping Cui   Aromaticity of ionic structures:
                                  Investigation and application of NICS
                                  value and 4 n + 2 rule . . . . . . . . . 1287--1294
          Liliana Pacureanu and   
                     Zeno Simon   DFT plus PCM calculation for pairing
                                  specificity of Watson--Crick-type bases
                                  in aqueous solutions . . . . . . . . . . 1295--1305

International Journal of Quantum Chemistry
Volume 110, Number 7, June, 2010

      José Luis Palacios   On the Kirchhoff index of regular graphs 1307--1309
                K. Ramasami and   
              M. Ramalingam and   
          P. Venuvanalingam and   
                      M. Jaccob   Singlet methylene insertion into polar
                                  O\bondH and N\bondH bonds of water and
                                  ammonia --- Ab initio and DFT study  . . 1310--1316
         Adelio R. Matamala and   
          Cristian A. Salas and   
 José F. Cariñena   Degeneracy in one-dimensional quantum
                                  mechanics: a case study  . . . . . . . . 1317--1321
                   Paul Bracken   Hamiltonian for the spin quantum Hall
                                  effect solution and derivation based on
                                  an ${rm SU}(2)$ gauge field  . . . . . . 1322--1326
            Viktorija Gineityte   Terms representing the reorganization of
                                  bonding within charge-bond order
                                  matrices of reacting molecules . . . . . 1327--1343
            Chun Liang Tian and   
                 Hai Bin Yu and   
                     Xiu Hui Lu   Theoretical study of mechanism of
                                  forming a silapolycyclic compound
                                  between methylenesilylene and acetone    1344--1353
            N. Sadlej-Sosnowska   Transfer of electron density as a result
                                  of hydrogen bond formation --- A case of
                                  charged complexes  . . . . . . . . . . . 1354--1359
                  Anjie Liu and   
                Dongling Wu and   
               Dianzeng Jia and   
                       Lang Liu   Theoretical studies on geometry, solvent
                                  effect, and photochromic mechanism of
                                  two bis-heterocyclic compounds
                                  containing pyrazolone ring . . . . . . . 1360--1367
               Jun-Qing Wen and   
              Zhen-Yi Jiang and   
                Jun-Qian Li and   
                  Li-Ke Cao and   
                    San-Yan Chu   Geometrical structures, electronic
                                  states, and stability of Ni$_n$ Al
                                  clusters . . . . . . . . . . . . . . . . 1368--1375
   William H. Stevenson III and   
             Michael J. McQuaid   Dissociation constants of
                                  2-azidoethanamines in aqueous solution   1376--1393
                Dezhan Chen and   
                Qingli Wang and   
             Honghong Zhang and   
                 Shizhen Mi and   
               Juliang Wang and   
                 Qiang Zeng and   
                   Guiqiu Zhang   Theoretical mechanisms of the superoxide
                                  radical anion catalyzed by the
                                  copper-zinc superoxide dismutase . . . . 1394--1401
         Pavel N. D'Yachkov and   
     Nina V. Kharchevnikova and   
         Zoya I. Zholdakova and   
         Nathalia Fjodorova and   
             Mariana Novich and   
                 Marian Vrachko   Quantum chemical metabolism-based
                                  simulation of carcinogenic potency of
                                  benzene derivatives  . . . . . . . . . . 1402--1411
                   Henk M. Buck   A linear three-center four electron
                                  bonding identity nucleophilic
                                  substitution at carbon, boron, and
                                  phosphorus. A theoretical study in
                                  combination with van't Hoff modeling . . 1412--1424
                Ke-Sheng Ma and   
                Jin-Mao You and   
              Zheng-Yu Zhou and   
               Chun-Fang Su and   
               Xiang-Xiang Wang   Interaction between RNA segment
                                  (adenine-uracil) and model of protein
                                  unit (formamide): a density-functional
                                  theory study . . . . . . . . . . . . . . 1425--1431
      Nicolás A. Rey and   
               Ademir Neves and   
       Wagner B. de Almeida and   
 Hélio F. Dos Santos and   
    Luiz Antônio S. Costa   A promiscuous dicopper(II) system
                                  promoting the hydrolysis of
                                  bis(2,4-dinitrophenyl)phosphate: Gaining
                                  mechanistic insight by means of
                                  structural and spectroscopic DFT studies 1432--1442
              Werner Kutzelnigg   The periodic table. Its story and its
                                  significance . . . . . . . . . . . . . . 1443--1444

International Journal of Quantum Chemistry
Volume 110, Number 8, July, 2010

             Tarek M. El-Gogary   Interaction of angelicin with DNA-bases
                                  (III) DFT and ab initio second-order
                                  Moeller--Plesset study . . . . . . . . . 1445--1454
        W. H. Eugen Schwarz and   
                 Shu-Guang Wang   Some solved problems of the periodic
                                  system of chemical elements  . . . . . . 1455--1465
             Elena F. Sheka and   
      Leonid A. Chernozatonskii   Broken symmetry approach and chemical
                                  susceptibility of carbon nanotubes . . . 1466--1480
                De-Heng Shi and   
             Jin-Ping Zhang and   
               Jin-Feng Sun and   
                    Hui Liu and   
                Yu-Fang Liu and   
                Zun-Lue Zhu and   
                   Zheng-He Zhu   Spectroscopic investigations on the
                                  HCl(X\,$^2\Pi$) ion using
                                  coupled-cluster theory in combination
                                  with the correlation-consistent
                                  quintuple basis set augmented with
                                  diffuse functions  . . . . . . . . . . . 1481--1488
              Hossein Roohi and   
          Ali-Reza Nowroozi and   
                 Fazlola Eshghi   The gas phase hydrogen-bonded dimers of
                                  HOCl: a high-level quantum chemical
                                  study  . . . . . . . . . . . . . . . . . 1489--1499
            Travis E. Jones and   
               Mark E. Eberhart   The bond bundle in open systems  . . . . 1500--1505
        Sean A. C. McDowell and   
                Ajit J. Thakkar   A simple model of hydrogen bonding with
                                  particular application to trends in
                                  hydrogen-bonded dimers . . . . . . . . . 1506--1513
              Fariba Nazari and   
                 Zohreh Doroodi   The substitution effect on heavy
                                  versions of cyclobutadiene . . . . . . . 1514--1528
               J. S. Dehesa and   
       S. López-Rosa and   
A. Martínez-Finkelshtein and   
      R. J. Yáñez   Information theory of D-dimensional
                                  hydrogenic systems: Application to
                                  circular and Rydberg states  . . . . . . 1529--1548
              Xiaowen Zhang and   
                 Weihua Zhu and   
                    Heming Xiao   Theoretical studies on heats of
                                  formation, detonation properties, and
                                  bond dissociation energies of
                                  monofurazan derivatives  . . . . . . . . 1549--1558
              Yuexing Zhang and   
                Dongdong Qi and   
                    Xue Cai and   
               Jianzhuang Jiang   Nature of the near-IR band in the
                                  electronic absorption spectra of neutral
                                  bis(tetrapyrrole) rare earth(III)
                                  complexes: Time-dependent density
                                  functional theory calculations . . . . . 1559--1564
               Li Xiao-Hong and   
             Tang Zheng-Xin and   
                Zhang Xian-Zhou   Natural bond orbital analysis of some
                                  S-nitrosothiols biological molecules . . 1565--1572
               Fu-Yang Tian and   
                   Yuan-Xu Wang   Adjusting magnetic moments of Sc$_{13}$
                                  and Y$_{13}$ clusters by doping
                                  different X atom (X = Na, Mg, Al, Si, P) 1573--1582

International Journal of Quantum Chemistry
Volume 110, Number 9, August 5, 2010

                   Peng Liu and   
              Jianqiang Liu and   
               Dongju Zhang and   
                Changqiao Zhang   A comparative theoretical study of the
                                  reactivities of the Al$^+$ and Cu$^+$
                                  ions toward methylamine and
                                  dimethylamine  . . . . . . . . . . . . . 1583--1593
                   Yan Wang and   
                   Wenwen Zhang   Kirchhoff index of linear pentagonal
                                  chains . . . . . . . . . . . . . . . . . 1594--1604
               Bao-Zhu Yang and   
                   Xin Zhou and   
                    Tao Liu and   
                Fu-Quan Bai and   
                Hong-Xing Zhang   Theoretical studies on the electronic
                                  structures and spectroscopic properties
                                  of a series of novel N C N-coordinating
                                  Pt(II) complexes . . . . . . . . . . . . 1605--1614
                   Jerzy Stanek   The Wigner function of the rotating
                                  Kratzer oscillator mapped onto the Morse
                                  oscillator . . . . . . . . . . . . . . . 1615--1621
Francisco Núñez-Zarur and   
           Eduardo Arguello and   
            Ricardo Vivas-Reyes   Density functional study on electronic
                                  structures and reactivity in
                                  methyl-substituted chelates used in
                                  organic light-emitting diodes  . . . . . 1622--1636
  José Luis Palacios and   
       José Miguel Renom   Bounds for the Kirchhoff index of
                                  regular graphs via the spectra of their
                                  random walks . . . . . . . . . . . . . . 1637--1641
                  Rahul Kar and   
                     Sourav Pal   Effect of solvents having different
                                  dielectric constants on reactivity: a
                                  conceptual DFT approach  . . . . . . . . 1642--1647
                  Wenwen Qu and   
                Hongwei Tan and   
               Guangju Chen and   
                  Ruozhuang Liu   The self-assembled of cyclic D,
                                  L-$\alpha$-peptide systems: Insights
                                  into the structure and energetics  . . . 1648--1659
                 R. Shankar and   
             P. Kolandaivel and   
                K. Senthilkumar   Reaction mechanism of cysteine proteases
                                  model compound HSH with diketone
                                  inhibitor PhCOCOCH$_{3 - n}$X$_n$, (X =
                                  F, Cl, $n = 0, 1, 2$)  . . . . . . . . . 1660--1674
            Chun Liang Tian and   
                 Yue Hua Xu and   
                     Xiu Hui Lu   Theoretical studies on the mechanism of
                                  formation of a heteropolycyclic germanic
                                  compound between dimethyl-germylidene
                                  and ethylene . . . . . . . . . . . . . . 1675--1681
                   H. Z. Hu and   
                       S. Y. Ma   Theoretical study on the structures and
                                  aromaticity of N-confused porphyrazine
                                  isomers  . . . . . . . . . . . . . . . . 1682--1690
              Guixiang Wang and   
               Xuedong Gong and   
                    Yan Liu and   
                    Heming Xiao   A theoretical investigation on the
                                  structures, densities, detonation
                                  properties, and pyrolysis mechanism of
                                  the nitro derivatives of phenols . . . . 1691--1701
            Matthew J. Amme and   
               Abul B. Kazi and   
              Thomas R. Cundari   Copper-catalyzed phosphinidene transfer
                                  to ethylene, acetylene, and carbon
                                  monoxide: a computational study  . . . . 1702--1711
               Ondrej Kysel and   
      \vSimon Budzák and   
                 Pavel Mach and   
              Miroslav Medve\vd   MP2 and DFT study of IR spectra of
                                  TCNE-methylsubstituted benzene
                                  complexes: Is charge transfer important? 1712--1728
      Daniel T. I. Nakazato and   
    Eduardo L. De Sá and   
          Roberto L. A. Haiduke   An atomic charge study of highly ionic
                                  diatomic molecular systems . . . . . . . 1729--1737
               J. C. Angulo and   
       S. López-Rosa and   
              J. Antolín   Effect of the interelectronic repulsion
                                  on the information content of position
                                  and momentum atomic densities  . . . . . 1738--1747
               Laibin Zhang and   
              Hongming Wang and   
               Meishan Wang and   
                   Chuanlu Yang   Functionalization of diamond (001)-2
                                  $\times$ 1 surface by cycloaddition of
                                  1,3-cyclohexadiene: a theoretical study  1748--1755
                 Shen-Zhuang Lu   Theoretical study of electron transfer
                                  in uranyl(VI)--uranyl(V) complexes in
                                  solution . . . . . . . . . . . . . . . . 1756--1763
             Pablo A. Denis and   
              Federico Iribarne   The 1,3 dipolar cycloaddition of
                                  azomethine ylides to graphene, single
                                  wall carbon nanotubes, and C60 . . . . . 1764--1771
                  Da-Zhi Li and   
              Shi-Guo Zhang and   
                        He Bian   Theoretical study of the inhibitive
                                  properties of a group of benzimidazoles  1772--1777
 Rebeca D. Gonçalves and   
      Sérgio Azevedo and   
            Fernando Moraes and   
                     M. Machado   Energetic stability of boron nitride
                                  nanostructures doped with one carbon
                                  atom . . . . . . . . . . . . . . . . . . 1778--1783
             Daniela Dogaru and   
               Stefan Motiu and   
               Valentin Gogonea   Residue mutations in [Fe Fe]-hydrogenase
                                  impedes O$_2$ binding: A QM/MM
                                  investigation  . . . . . . . . . . . . . 1784--1792

International Journal of Quantum Chemistry
Volume 110, Number 10, August 15, 2010

            Zbigniew Romanowski   Application of Lobatto polynomials in
                                  atomic physics . . . . . . . . . . . . . 1793--1802
        Israfil I. Guseinov and   
                    Ercan Sahin   Evaluation of one-electron molecular
                                  integrals over complete orthonormal sets
                                  of $\Psi^\alpha$-ETO using auxiliary
                                  functions  . . . . . . . . . . . . . . . 1803--1808
       Nikolai D. Chuvylkin and   
      Evgenii A. Smolenskii and   
       Marina S. Molchanova and   
             Nikolai S. Zefirov   Geometrical properties of nodal surfaces
                                  of many-electron wave functions  . . . . 1809--1819
            K. V. Rodriguez and   
             L. U. Ancarani and   
                 G. Gasaneo and   
                   D. M. Mitnik   Ground state for two-electron and
                                  electron-muon three-body atomic systems  1820--1832
                 Kevin E. Riley   Ab initio studies of the characteristics
                                  of hydrogen bonds involving aromatically
                                  bound hydroxyl and amino groups and the
                                  effects of aromatic fluorine
                                  substitution on these interactions . . . 1833--1841
               Ming-Hu Yuan and   
                   Guo-Jun Zhao   Quasi-classical trajectory
                                  stereodynamics study of the Li $+$ HF($v
                                  = 0, j = 0$) $\rightarrow$ LiF $+$ H
                                  reaction . . . . . . . . . . . . . . . . 1842--1847
          Zoltán Kis and   
        Radu Silaghi-Dumitrescu   The electronic structure of biologically
                                  relevant Fe(0) systems . . . . . . . . . 1848--1856
                 Wen-Zuo Li and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                Bao-An Gong and   
                  Jia-Zhong Sun   Theoretical prediction on HBeN$^-$ and
                                  HNBe$^-$ anions using multiconfiguration
                                  second-order perturbation theory . . . . 1857--1862
                Hai-Bo Zhao and   
               Shi-Ling Sun and   
              Yong-Qing Qiu and   
             Chun-Guang Liu and   
                   Zhong-Min Su   Theoretical study on second-order
                                  nonlinear optical properties of spin
                                  crossover Fe(III) phenolate-pyridyl
                                  Schiff base complexes  . . . . . . . . . 1863--1870
                A. Ebrahimi and   
     S. M. Habibi Khorasani and   
                  R. S. Neyband   The O\dottedbondH intramolecular
                                  hydrogen bond in
                                  4-X-2-hydroxybenzaldehydes: The
                                  relationships between geometrical
                                  parameters, estimated binding energies,
                                  and NMR data . . . . . . . . . . . . . . 1871--1879
                    Xiang Zhang   Theoretical study on electronic
                                  structure of (CNC)Fe$_2$N$_2$ and its
                                  N$_2$ elimination mechanism  . . . . . . 1880--1889
           S\lawomir Berski and   
              Zdzis\law Latajka   Quantum chemical topology: The
                                  electronic structure of the alkaline
                                  nitrites MONO (M $=$ Li, Na, K) studied
                                  by means of topological analysis of the
                                  electron localization function . . . . . 1890--1900
             Raman K. Singh and   
                J. V. Ortiz and   
                Manoj K. Mishra   Tautomeric forms of adenine: Vertical
                                  ionization energies and Dyson orbitals   1901--1915
                   W. F. Perger   First-principles calculation of
                                  second-order elastic constants and
                                  equations of state for lithium azide,
                                  LiN$_3$, and lead azide, Pb(N$_3$)$_2$   1916--1922
                  Ping Qian and   
                   Wei Song and   
                   Linan Lu and   
                  Zhongzhi Yang   Ab initio investigation of water
                                  clusters (H$_2$ O)$_n$ $(n = 2{\rm
                                  --}34)$  . . . . . . . . . . . . . . . . 1923--1937
             Elena F. Sheka and   
      Leonid A. Chernozatonskii   Chemical reactivity and magnetism of
                                  graphene . . . . . . . . . . . . . . . . 1938--1946
         Vijayanand Kalamse and   
            Nitin Wadnerkar and   
                 Ajay Chaudhari   Quantum chemical study of dissociation
                                  of H$_2$ on C$_3$ H$_3$ V organometallic
                                  compound . . . . . . . . . . . . . . . . 1947--1952
              Yin-Feng Wang and   
                   Wei Chen and   
               Guang-Tao Yu and   
                  Zhi-Ru Li and   
                 Chia-Chung Sun   Novel metal-[metal oxide]-nonmetal
                                  sandwich-like superalkali compounds
                                  Li$_3$OMC$_5$H$_5$ (M $=$ Be, Mg, and
                                  Ca): How to increase the aromaticity of
                                  Li ring? . . . . . . . . . . . . . . . . 1953--1963
               Huiling Wang and   
                    Yusen Zhang   A new approach to molecular phylogeny of
                                  H5N1 avian influenza viruses in Asia . . 1964--1971
              Hossein Roohi and   
           Alireza Nowroozi and   
              Sadegh Bavafa and   
             Fahemeh Akbary and   
                 Fazlola Eshghi   Interaction between NH$_2$ NO and H$_2$
                                  O$_2$: a quantum chemistry study . . . . 1972--1981
                Yuzhong Niu and   
               Shengyu Feng and   
               Yunqiao Ding and   
                 Rongjun Qu and   
                Dengxu Wang and   
                    Jianjun Han   Theoretical investigation on
                                  sulfur-containing chelating
                                  resin-divalent metal complexes . . . . . 1982--1993
                M. Nagaraju and   
             G. Narahari Sastry   Comparative study on formamide--water
                                  complex  . . . . . . . . . . . . . . . . 1994--2003
                Jacek Karwowski   Erratum: Inverse problems in quantum
                                  chemistry  . . . . . . . . . . . . . . . 2004--2004

International Journal of Quantum Chemistry
Volume 110, Number 11, September, 2010

  Léo Degréve and   
                  Sylvio Canuto   Preface: Proceedings of the XV Brazilian
                                  Symposium of Theoretical Chemistry . . . 2005--2005
       Lucas Colucci Ducati and   
    Rogério Custodio and   
                Roberto Rittner   Exploring the G3 method in the study of
                                  rotational barrier of some simple
                                  molecules  . . . . . . . . . . . . . . . 2006--2014
         Felipe A. La Porta and   
          Regis T. Santiago and   
       Teodorico C. Ramalho and   
         Matheus P. Freitas and   
          Elaine F. F. Da Cunha   The role of the Frontier orbitals in
                                  acid--base chemistry of organic amines
                                  probed by ab initio and chemometric
                                  techniques . . . . . . . . . . . . . . . 2015--2023
   Wiliam Ferreira Da Cunha and   
     Patricia R. P. Barreto and   
    Geraldo Magela E. Silva and   
  João B. L. Martins and   
                Ricardo Gargano   Thermal rate coefficients calculation
                                  for the H$^+$ + LiH reaction . . . . . . 2024--2028
João Viçozo da Silva, Jr. and   
           Luciano N. Vidal and   
        Pedro A. M. Vazquez and   
                   Roy E. Bruns   Coupled cluster and configuration
                                  interaction quantum calculations of
                                  infrared fundamental intensities . . . . 2029--2036
            Marcel M. Alves and   
       Edson F. V. Carvalho and   
    Francisco B. C. Machado and   
           Orlando Roberto-Neto   Theoretical calculations of structures,
                                  energetics, and kinetics of O($^3$P) +
                                  CH$_3$OH reactions . . . . . . . . . . . 2037--2046
      Alberto D. S. Marques and   
               Chhiu T. Lin and   
           Luiza G. Pereira and   
                  Yuji Takahata   Experimental and theoretical studies of
                                  2-amino-3-methylimidazo[4,5-f]quinoline
                                  derivatives: Cooked-food mutagens  . . . 2047--2056
   Franco Henrique A. Leite and   
            Alex G. Taranto and   
Manoelito C. dos Santos Junior and   
          Alexsandro Branco and   
        Martha T. de Araujo and   
José Walkimar de M. Carneiro   Search for new antimalarial compounds
                                  obtained from natural sources by
                                  molecular modeling . . . . . . . . . . . 2057--2066
José Rogério Araújo Silva and   
     Jerônimo Lameira and   
     Priscila P. B. Santana and   
                Artur Silva and   
 Maria Paula Cruz Schneider and   
     Cláudio Nahum Alves   Homology modeling and molecular dynamics
                                  simulation of an alpha methyl coenzyme M
                                  reductase from methanogenic archea . . . 2067--2075
Alejandro López-Castillo and   
           Antonio Carlos Borin   Solvatochromic shift of the $\pi$
                                  $\rightarrow$ $\pi$* transition in
                                  all-trans, cis-13, cis-11, cis-9,
                                  and cis-7 retinal isomers induced by
                                  water and methanol . . . . . . . . . . . 2076--2087
        Cristiano C. Bastos and   
        Marconi B. S. Costa and   
        Antonio C. Pavão   Resonating valence-bond mechanism for
                                  the superconductivity in K$_3$ C$_{60}$  2088--2093
   Teobaldo R. Cuya Guizado and   
          Sonia R. W. Louro and   
          Pedro G. Pascutti and   
                Celia Anteneodo   Solvation of anionic water-soluble
                                  porphyrins: a computational study  . . . 2094--2100

International Journal of Quantum Chemistry
Volume 110, Number 12, October, 2010

                Carlo Adamo and   
            Henry Chermette and   
                 David Loffreda   Preface  . . . . . . . . . . . . . . . . 2101--2101
                      Anonymous   List of participants . . . . . . . . . . 2102--2116
                 Á. Nagy   The Pauli potential from the
                                  differential virial theorem  . . . . . . 2117--2120
            Denis Jacquemin and   
               Julien Preat and   
          Eric A. Perp\`ete and   
                    Carlo Adamo   Absorption spectra of recently
                                  synthesised organic dyes: A TD--DFT
                                  study  . . . . . . . . . . . . . . . . . 2121--2129
           Jacek Korchowiec and   
             Piotr de Silva and   
            Marcin Makowski and   
               Feng Long Gu and   
                    Yuriko Aoki   Elongation cutoff technique at
                                  Kohn--Sham level of theory . . . . . . . 2130--2139
       Habíbe Tezcan and   
            Nesrín Tokay   A computational study of the absorption
                                  spectra of 1-substituted
                                  phenyl-3,5-diphenylformazans . . . . . . 2140--2146
               Julien Preat and   
            Denis Jacquemin and   
              Eric A. Perp\`ete   A UV/VIS spectra investigation of
                                  pH-sensitive dyes using time-dependent
                                  density functional theory  . . . . . . . 2147--2154
           Blandine Courcot and   
              Adam J. Bridgeman   Which atomic charges are best adapted to
                                  describe polyoxometalates? . . . . . . . 2155--2161
           Fabio Della Sala and   
            Eduardo Fabiano and   
            Savio Laricchia and   
        Stefania D'Agostino and   
                Manuel Piacenza   The role of exact-exchange in the
                                  theoretical description of organic-metal
                                  interfaces . . . . . . . . . . . . . . . 2162--2171
          Gabriel U. Gamboa and   
José M. Vásquez-Pérez and   
        Patrizia Calaminici and   
         Andreas M. Köster   Influence of thermostats on the
                                  calculations of heat capacities from
                                  Born--Oppenheimer molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 2172--2178
             Miquel Adrover and   
                  Juan Frau and   
     Catalina Caldés and   
  Bartolomé Vilanova and   
              Josefa Donoso and   
         Francisco Muñoz   Impact of the ionic forms on the UV--Vis
                                  spectra 2-hydroxybenzylamine. A TD--DFT
                                  study  . . . . . . . . . . . . . . . . . 2179--2191
                   A. Meyer and   
               W. F. Perger and   
              R. Demichelis and   
               B. Civalleri and   
                      R. Dovesi   Magnetic interactions in Ca$_3$ Fe$_2$
                                  Ge$_3$ O$_{12}$ and Ca$_3$ Cr$_2$ Ge$_3$
                                  O$_{12}$ garnets. An ab initio
                                  all-electron quantum mechanical
                                  simulation . . . . . . . . . . . . . . . 2192--2201
              Andrey Ipatov and   
    Andreas Heßelmann and   
           Andreas Görling   Molecular excitation spectra by TDDFT
                                  with the nonadiabatic exact exchange
                                  kernel . . . . . . . . . . . . . . . . . 2202--2220
         Yasuyuki Nakanishi and   
                Toru Matsui and   
           Yasuteru Shigeta and   
          Yasutaka Kitagawa and   
                 Toru Saito and   
             Yusuke Kataoka and   
           Takashi Kawakami and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Sequence-dependent proton-transfer
                                  reaction in stacked GC pair III: The
                                  influence of proton transfer to
                                  conductivity . . . . . . . . . . . . . . 2221--2230
           D. Teillet-Billy and   
                 N. Rougeau and   
          V. V. Ivanovskaya and   
                       V. Sidis   Interaction of atoms with graphenic-type
                                  surfaces for the chemistry of the
                                  interstellar medium: New properties of H
                                  dimers on the surface  . . . . . . . . . 2231--2236
                C.-G. Zhang and   
              G. Periyasamy and   
                     F. Remacle   Bonding patterns of
                                  [Ag$_2$-alanine]$^{0,\pm}$ hybrid
                                  complexes and the implementation of
                                  molecular logic gates  . . . . . . . . . 2237--2246
             Kiet A. Nguyen and   
                Paul N. Day and   
                   Ruth Pachter   Analytical energy gradients of
                                  Coulomb-attenuated time-dependent
                                  density functional methods for excited
                                  states . . . . . . . . . . . . . . . . . 2247--2255
        Rémi Marchal and   
     Philippe Carbonni\`ere and   
                 Claude Pouchan   A global search algorithm of minima
                                  exploration for the investigation of low
                                  lying isomers of clusters from DFT-based
                                  potential energy surface. A theoretical
                                  study of Si$_n$ and Si$_{n - 1}$ Al
                                  clusters . . . . . . . . . . . . . . . . 2256--2259
       Raffaella Demichelis and   
       Bartolomeo Civalleri and   
            Philippe D'Arco and   
                 Roberto Dovesi   Performance of 12 DFT functionals in the
                                  study of crystal systems: Al$_2$ SiO$_5$
                                  orthosilicates and Al hydroxides as a
                                  case study . . . . . . . . . . . . . . . 2260--2273
            Ann E. Mattsson and   
               Rickard Armiento   The subsystem functional scheme: The
                                  Armiento-Mattsson 2005 (AM05) functional
                                  and beyond . . . . . . . . . . . . . . . 2274--2282
                 M. Higuchi and   
                M. Miyasita and   
                     K. Higuchi   A restrictive condition on approximate
                                  forms of the kinetic energy functional
                                  of the pair density functional theory    2283--2285
          Katsuhiko Higuchi and   
          Mitiyasu Miyasita and   
               Masahiko Higuchi   Checking the validity of the vorticity
                                  expansion approximation of the
                                  current-density functional theory  . . . 2286--2289
                   Yun Hee Jang   A DFT study on molecular junction
                                  devices with cyclic disulfide anchors:
                                  Effect of anchor oxidation on electron
                                  transport  . . . . . . . . . . . . . . . 2290--2298
               Rosa E. Bulo and   
            Hans Van Schoot and   
                Daniel Rohr and   
                  Carine Michel   Bias-exchange metadynamics applied to
                                  the study of chemical reactivity . . . . 2299--2307
       E. Räsänen and   
                S. Pittalis and   
              J. G. Vilhena and   
               M. A. L. Marques   Semi-local density functional for the
                                  exchange-correlation energy of electrons
                                  in two dimensions  . . . . . . . . . . . 2308--2314
              Pawe\l Szarek and   
          Ludwik Komorowski and   
        Józef Lipi\'nski   Fukui functions for atoms and ions:
                                  Polarizability justified approach  . . . 2315--2319
           Vincent Tognetti and   
             Pietro Cortona and   
                    Carlo Adamo   Assessing the performances of some
                                  recently proposed density functionals
                                  for the description of bond
                                  dissociations involving organic radicals 2320--2329

International Journal of Quantum Chemistry
Volume 110, Number 13, November 5, 2010

        Andrés Reyes and   
  José Luis Sanz-Vicario   Preface  . . . . . . . . . . . . . . . . 2331--2331
                      Anonymous   List of participants . . . . . . . . . . 2332--2341
             Wen-Chao Qiang and   
                   Shi-Hai Dong   The rotation-vibration spectrum for
                                  Scarf II potential . . . . . . . . . . . 2342--2346
                  Florent Calvo   Efficiency of nested Markov chain Monte
                                  Carlo for polarizable potentials and
                                  perturbed Hamiltonians . . . . . . . . . 2347--2354
                  L. Bonnet and   
                    J.-C. Rayez   Dynamical derivation of Eyring equation
                                  and the second-order kinetic law . . . . 2355--2359
             Lorena Meneses and   
               Andrea Araya and   
        Fernanda Pilaquinga and   
      Michelle Espín and   
            Pamela Carrillo and   
          Freddy Sánchez   Theoretical studies of reactivity and
                                  selectivity in some organic reactions    2360--2370
            Paula Jaramillo and   
            Kaline Coutinho and   
                  Sylvio Canuto   Continuum, discrete, and explicit
                                  solvation models for describing the
                                  low-lying absorption spectrum of the
                                  pterin acid in aqueous environment . . . 2371--2377
            Liliana Mammino and   
             Mwadham M. Kabanda   Adducts of acylphloroglucinols with
                                  explicit water molecules: Similarities
                                  and differences across a sufficiently
                                  representative number of structures  . . 2378--2390
     Krzysztof K. Zborowski and   
               Ibon Alkorta and   
            José Elguero   A theoretical study of the
                                  sulfenate--sulfoxide rearrangement.
                                  Effect of the hydrogen bond complexation 2391--2397
    Catalina Soriano-correa and   
Carolina Barrientos-salcedo and   
       Angélica Raya and   
  Consuelo Rubio Póo and   
            Rodolfo O. Esquivel   The influence of electron donor and
                                  electron acceptor groups on the
                                  electronic structure of the
                                  anti-inflammatory tripeptide Cys-Asn-Ser 2398--2410
                   E. Ortiz and   
             A. Cuán and   
                 C. Badillo and   
 C. M. Cortés-Romero and   
                    Q. Wang and   
               L. Noreña   DFT study of ferroelectric properties of
                                  the copolymers:
                                  Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) 2411--2417
   Hugo J. Bohórquez and   
     Chérif F. Matta and   
                Russell J. Boyd   The localized electrons detector as an
                                  ab initio representation of molecular
                                  structures . . . . . . . . . . . . . . . 2418--2425
  Tomá\vs Zimmermann and   
              Julien Ruppen and   
                 Baiqing Li and   
 Ji\vrí Vaní\vcek   Efficient evaluation of the accuracy of
                                  molecular quantum dynamics on an
                                  approximate analytical or interpolated
                                  ab initio potential energy surface . . . 2426--2435
               Celestino Angeli   An analysis of the dynamic $\sigma$
                                  polarization in the V state of ethene    2436--2447
                 A. Miranda and   
              F. A. Serrano and   
   R. Vázquez-Medina and   
                M. Cruz-Irisson   Hydrogen surface passivation of Si and
                                  Ge nanowires: a semiempirical approach   2448--2454
                   A. Trejo and   
                 M. Calvino and   
                M. Cruz-Irisson   Chemical surface passivation of 3C-SiC
                                  nanocrystals: A first-principle study    2455--2461
         J. L. Sanz-Vicario and   
  J. F. Pérez-Torres and   
                 F. Morales and   
          E. Plésiat and   
               F. Martín   Molecular frame photoelectron angular
                                  distributions for H$_2$ ionization by
                                  single and trains of attosecond XUV
                                  laser pulses . . . . . . . . . . . . . . 2462--2471
     David A. Rincón and   
M. Natália D. S. Cordeiro and   
            Ricardo A. Mosquera   Theoretical study of morphine and
                                  heroin: Conformational study in gas
                                  phase and aqueous solution and electron
                                  distribution analysis  . . . . . . . . . 2472--2482
             Cristina Puzzarini   A theoretical study of the CH$_2$ N
                                  isomers: Molecular structure and
                                  energetics . . . . . . . . . . . . . . . 2483--2494
             A. Cruz-Torres and   
 F. De L. Castillo-Alvarado and   
J. Ortíz-López and   
                 J. S. Arellano   Hydrogen storage inside a toroidal
                                  carbon nanostructure C$_{120}$: Density
                                  functional theory computer simulation    2495--2508
           Giuliano Alagona and   
                  Caterina Ghio   Free energy landscapes in THF for the
                                  Wittig reaction of acetaldehyde and
                                  triphenylphosphonium ylide . . . . . . . 2509--2521
          Hernan Gil-bernal and   
         Martha L. Zambrano and   
                  Julio C. Arce   Quantum-chemical-aided design of
                                  copolymers with tailored bandgaps and
                                  effective masses: The role of
                                  composition  . . . . . . . . . . . . . . 2522--2531
C. A. Mujica-Martínez and   
                     J. C. Arce   Mini-bandstructure tailoring in
                                  $\pi$-conjugated periodic block
                                  copolymers using the envelope
                                  crystalline-orbital method . . . . . . . 2532--2540
                 M. A. Mora and   
  M. A. Mora-Ramírez and   
         Manuel F. Rubio-Arroyo   Structural and electronic study of
                                  neutral, positive, and negative small
                                  rhodium clusters [Rh$_n$, Rh$_n$$^+$,
                                  and Rh$_n$$^-$]  . . . . . . . . . . . . 2541--2547
           Valeri I. Poltev and   
         Victor M. Anisimov and   
          Victor I. Danilov and   
           Tanja van Mourik and   
        Alexandra Deriabina and   
    Eduardo González and   
                Maria Padua and   
             Dolores Garcia and   
            Francisco Rivas and   
                   Nina Polteva   DFT study of polymorphism of the DNA
                                  double helix at the level of
                                  dinucleoside monophosphates  . . . . . . 2548--2559
          Yenner Bentarcurt and   
            Fernando Ruette and   
         Morella Sánchez   Modeling formation of molecules in the
                                  interstellar medium by radical reactions
                                  with polycyclic aromatic hydrocarbons    2560--2572
              Beulah Griffe and   
          Anibal Sierraalta and   
        Joaquín L. Brito   Theoretical study of the CO catalytic
                                  oxidation on Au/SAPO-11 zeolite  . . . . 2573--2582

International Journal of Quantum Chemistry
Volume 110, Number 14, November 15, 2010

         Noureddine Issaoui and   
                Najeh Rekik and   
               Brahim Oujia and   
         Marek J. Wójcik   Theoretical infrared line shapes of
                                  H-bonds within the strong anharmonic
                                  coupling theory and Fermi resonances
                                  effects  . . . . . . . . . . . . . . . . 2583--2602
                     Liguo Kong   Orbital invariance issue in
                                  multireference methods . . . . . . . . . 2603--2613
              Eno E. Ebenso and   
               Taner Arslan and   
Fatma Kandemiìrlì and   
                   Ian Love and   
Cemiìl Ö\ugretìr and   
          Murat Saraco\uglu and   
       Savìour A. Umoren   Theoretical studies of some
                                  sulphonamides as corrosion inhibitors
                                  for mild steel in acidic medium  . . . . 2614--2636
                   S. Ghosh and   
            S. P. Bhattacharyya   Localization in some discontinuously and
                                  randomly driven quantum systems  . . . . 2637--2644
           Mohamed F. Shibl and   
            Salem A. Hameed and   
           Shabaan A. K. Elroby   A DFT study of the complexation behavior
                                  of hemispherands toward alkali metal
                                  cations  . . . . . . . . . . . . . . . . 2645--2652
             Ngoc Ha Nguyen and   
             Thanh Hue Tran and   
            Minh Tho Nguyen and   
                    Minh Cam Le   Density functional theory study of the
                                  oxidative dehydrogenation of propane on
                                  the (001) surface of V$_2$ O$_5$ . . . . 2653--2670
                 Sichuan Xu and   
             Shengrong Deng and   
                  Liying Ma and   
                  Qiang Shi and   
                   Maofa Ge and   
                 Xingkang Zhang   The proton-coupled proton transfer
                                  mechanism, H$_2$ O catalysis, and
                                  hydrogen tunneling effects in the
                                  reaction of HNCH$_2$ with HCOOH in the
                                  interstellar medium  . . . . . . . . . . 2671--2682
                 Wen-Zuo Li and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                Bao-An Gong and   
                  Jia-Zhong Sun   Assignment on the X, A, B, C, and D
                                  states of the C$_6$ H$_5$ Br$^+$ cation
                                  based on high-level calculations . . . . 2683--2688
                Wen-Zhi Yao and   
              Jin-Chang Guo and   
                Hai-Gang Lu and   
                     Si-Dian Li   D$_{\infty h}$ B$_2$ (BS)$_2^{-/2-}$ and
                                  T$_d$ B(BS)$_4^-$: Boron sulfide
                                  clusters containing BB multiple bonds
                                  and B$^-$ tetrahedral centers  . . . . . 2689--2696
              M. V. Ryzhkov and   
             A. Yu. Teterin and   
                 Yu. A. Teterin   Fully relativistic calculations of
                                  ThF$_4$  . . . . . . . . . . . . . . . . 2697--2704
               Stefan Motiu and   
               Valentin Gogonea   [Fe--Fe]-hydrogenase reactivated by
                                  residue mutations as bridging carbonyl
                                  rearranges: A QM/MM study  . . . . . . . 2705--2718
                 Steve Scheiner   Book review  . . . . . . . . . . . . . . 2719--2720

International Journal of Quantum Chemistry
Volume 110, Number 15, December, 2010

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 2721--2721
                      Anonymous   List of participants . . . . . . . . . . 2722--2724
                  A. Ayuela and   
                    N. H. March   The magnetic moments and their
                                  long-range ordering for Fe atoms in a
                                  wide variety of metallic environments    2725--2733
                Xiangzhu Li and   
                   Josef Paldus   Multireference coupled-cluster methods
                                  for ground and low-lying excited states.
                                  A benchmark illustration on CH$^+$
                                  potentials . . . . . . . . . . . . . . . 2734--2743
                Sangwook Wu and   
                 Shubin Liu and   
           Charles H. Davis and   
         Darrel W. Stafford and   
                Lee G. Pedersen   Quantum chemical study of the mechanism
                                  of action of vitamin K carboxylase in
                                  solvent  . . . . . . . . . . . . . . . . 2744--2751
                C. J. Nelin and   
                P. S. Bagus and   
                E. S. Ilton and   
             S. A. Chambers and   
              H. Kuhlenbeck and   
                   H.-J. Freund   Relationships between complex core level
                                  spectra and materials properties . . . . 2752--2764
   R. Méndez-Fragoso and   
                     E. Ley-Koo   Lamé spheroconal harmonics in atoms and
                                  molecules  . . . . . . . . . . . . . . . 2765--2774
                 Steve Scheiner   Effect of CH\dottedbondO hydrogen bond
                                  length on the geometric and
                                  spectroscopic features of the peptide
                                  unit of proteins . . . . . . . . . . . . 2775--2783
                D. J. Klein and   
                    J. M. Oliva   Composite-system models  . . . . . . . . 2784--2800
             John P. Perdew and   
             Adrienn Ruzsinszky   Fourteen easy lessons in density
                                  functional theory  . . . . . . . . . . . 2801--2807
          Richard H. Squire and   
                Norman H. March   Microscopic model of cuprate
                                  superconductivity  . . . . . . . . . . . 2808--2822
         Zenaida P. Shields and   
             Jane S. Murray and   
                 Peter Politzer   Directional tendencies of halogen and
                                  hydrogen bonds . . . . . . . . . . . . . 2823--2832
               Xiao-Yin Pan and   
                   Viraht Sahni   Density and physical current density
                                  functional theory  . . . . . . . . . . . 2833--2843
                P. S. Bagus and   
              A. Wieckowski and   
                  Ch. Wöll   Ionic adsorbates on metal surfaces . . . 2844--2859
        Edward A. Boudreaux and   
                 Eric C. Baxter   QR-SCMEH-MO calculations on
                                  inner-transition metal diatomic
                                  molecules having 12 valence
                                  electrons-Nd$_2$ and U$_2$ . . . . . . . 2860--2864
             Mahmoud Moradi and   
               Jung-Goo Lee and   
            Volodymyr Babin and   
         Christopher Roland and   
                  Celeste Sagui   Free energy and structure of polyproline
                                  peptides: An ab initio and classical
                                  molecular dynamics investigation . . . . 2865--2879
   C. Pacheco-García and   
    J. García-Ravelo and   
                 J. Morales and   
              J. J. Peña   Exactly solvable effective mass
                                  Schrödinger equation with Coulomb-like
                                  potential  . . . . . . . . . . . . . . . 2880--2885
                 Lulu Huang and   
                      Lou Massa   Kernel energy method: Drug--target
                                  interaction energies for drug design . . 2886--2893
               Jung-Goo Lee and   
              Celeste Sagui and   
             Christopher Roland   Dimerization free energy of
                                  vancomycin-group antibiotics and the
                                  cooperative effect: a density functional
                                  approach . . . . . . . . . . . . . . . . 2894--2902
          Mitsutaka Okumura and   
          Yasutaka Kitagawa and   
               Takashi Kawakami   DFT calculations for the heterojunction
                                  effect between metal clusters and the
                                  stabilizer molecules . . . . . . . . . . 2903--2911
                    Taku Onishi   The effects of counter cation on oxide
                                  ion conductivity: In the case of
                                  Sr-doped LaAlO$_3$ perovskite  . . . . . 2912--2917
  Viatcheslav G. Zakrzewski and   
        Olga Dolgounitcheva and   
    Alexander V. Zakjevskii and   
                    J. V. Ortiz   Ab initio electron propagator methods:
                                  Applications to nucleic acids fragments
                                  and metallophthalocyanines . . . . . . . 2918--2930
                Rory Korzan and   
                Brian Upton and   
           Kenneth Turnbull and   
                Paul G. Seybold   Quantum chemical study of the energetics
                                  and directionality of acid-catalyzed
                                  aromatic epoxide ring openings . . . . . 2931--2937
                Ron Shepard and   
          Gergely Gidofalvi and   
                Paul D. Hovland   An efficient recursive algorithm to
                                  compute wave function optimization
                                  gradients for the graphically contracted
                                  function method  . . . . . . . . . . . . 2938--2948
           Carlos Quintanar and   
            Reyna Caballero and   
              Jorge Barreto and   
          Elizabeth Chavira and   
            Ernesto E. Marinero   Structural and electronic properties of
                                  cubic CeO$_2$: Unpaired electrons in
                                  CeO$_2$  . . . . . . . . . . . . . . . . 2949--2954
                 Toru Saito and   
               Mitsuo Shoji and   
              Hiroshi Isobe and   
           Shusuke Yamanaka and   
          Yasutaka Kitagawa and   
              Satoru Yamada and   
           Takashi Kawakami and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Theory of chemical bonds in
                                  metalloenzymes. XIV. Correspondence
                                  between magnetic coupling mode and
                                  radical coupling mechanism in
                                  hydroxylations with methane
                                  monooxygenase and related species  . . . 2955--2981
César X. Almora-Díaz and   
                Carlos F. Bunge   Nonrelativistic CI calculations for
                                  B$^+$, B, and B$^-$ ground states  . . . 2982--2988
          Kimikazu Sugimori and   
                Hiroyuki Kawabe   Theoretical study of NMR chemical shift
                                  induced by H/D isotope effect  . . . . . 2989--2995
                   J. K. Percus   The role of inequalities in the analysis
                                  of many-body systems . . . . . . . . . . 2996--3004
           Travis W. Lajoie and   
         Jessica J. Ramirez and   
            Dmitri S. Kilin and   
                 David A. Micha   Optical properties of amorphous and
                                  crystalline silicon surfaces
                                  functionalized with Ag$_n$ adsorbates    3005--3014
         Satomich Nishihara and   
           Shusuke Yamanaka and   
                Tohru Saito and   
          Yasutaka Kitagawa and   
           Takashi Kawakami and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD
                                  approaches to diradical systems  . . . . 3015--3026
            Manoj K. Shukla and   
              Jerzy Leszczynski   Guanine in water solution: Comprehensive
                                  study of hydration cage versus continuum
                                  solvation model  . . . . . . . . . . . . 3027--3039
                       R. Cammi   Coupled-cluster theories for the
                                  polarizable continuum model. II.
                                  Analytical gradients for excited states
                                  of molecular solutes by the equation of
                                  motion coupled-cluster method  . . . . . 3040--3052
                Y. Kitagawa and   
                   T. Saito and   
               Y. Nakanishi and   
                 Y. Kataoka and   
                  T. Matsui and   
                T. Kawakami and   
                 M. Okumura and   
                  K. Yamaguchis   Development of approximately spin
                                  projected energy derivatives for
                                  biradical systems  . . . . . . . . . . . 3053--3060
              Luke A. Burke and   
               Fenton Heirtzler   Spectroscopic and photophysical
                                  properties of dicopper(I)
                                  metallocyclophanes . . . . . . . . . . . 3061--3071
             Brian N. Papas and   
               Jerry L. Whitten   Dissociation of water on a palladium
                                  nanoparticle . . . . . . . . . . . . . . 3072--3079
            S. Malinovskaya and   
                   V. Patel and   
                     T. Collins   Internal state cooling with a
                                  femtosecond optical frequency comb . . . 3080--3085
               David Arlund and   
             David A. Micha and   
                Dmitri S. Kilin   Computational studies of the optical
                                  properties of silicon compounds bonding
                                  to silver atoms and with group III and V
                                  substituents . . . . . . . . . . . . . . 3086--3094
          Artëm E. Masunov   Theoretical spectroscopy of carbocyanine
                                  dyes made accurate by frozen density
                                  correction to excitation energies
                                  obtained by TD--DFT  . . . . . . . . . . 3095--3100
          Kizashi Yamaguchi and   
               Mitsuo Shoji and   
                 Toru Saito and   
              Hiroshi Isobe and   
        Satomichi Nishihara and   
            Kenichi Koizumi and   
              Satoru Yamada and   
           Takashi Kawakami and   
          Yasutaka Kitagawa and   
           Shusuke Yamanaka and   
              Mitsutaka Okumura   Theory of chemical bonds in
                                  metalloenzymes. XV. Local singlet and
                                  triplet diradical mechanisms for radical
                                  coupling reactions in the oxygen
                                  evolution complex  . . . . . . . . . . . 3101--3128
                  Peter Winkler   Legendre expansion of the Debye
                                  interaction  . . . . . . . . . . . . . . 3129--3135
                   R. K. Nesbet   Six decades of interacting electrons . . 3136--3139
                       Mel Levy   On the simple constrained-search
                                  reformulation of the Hohenberg--Kohn
                                  theorem to include degeneracies and more
                                  (1964--1979) . . . . . . . . . . . . . . 3140--3144


International Journal of Quantum Chemistry
Volume 111, Number 1, January, 2011

                  Burke Ritchie   Quantum molecular dynamics . . . . . . . 1--7
       Yovani Marrero-Ponce and   
 Eugenio R. Martínez and   
Gerardo M. Casañola-Martín and   
Facundo Pérez-Giménez and   
Yunaimy Echevería Díaz and   
      Ramon Garcia-Domenech and   
José E. Rodriguez Brogues   Bond-extended stochastic and
                                  nonstochastic bilinear indices. I.
                                  QSPR/QSAR applications to the
                                  description of properties/activities of
                                  small-medium size organic compounds  . . 8--34
  José Luis Palacios and   
           José M. Renom   Broder and Karlin's formula for hitting
                                  times and the Kirchhoff Index  . . . . . 35--39
             Dulal C. Ghosh and   
                   Nazmul Islam   Whether electronegativity and hardness
                                  are manifest two different descriptors
                                  of the one and the same fundamental
                                  property of atoms --- a quest  . . . . . 40--51
                De-Heng Shi and   
                    Hui Liu and   
               Jin-Feng Sun and   
                Yu-Fang Liu and   
                    Zun-Lue Zhu   Spectroscopic investigations on HBr$^+$
                                  (X\,$^2\Pi$) ion using CCSD(T) theory in
                                  combination with cc-pV5Z basis set . . . 52--59
            Brad A. Rowland and   
                Robert E. Wyatt   Computational investigation of wave
                                  packet scattering in the complex plane:
                                  Numerical analytic continuation
                                  techniques . . . . . . . . . . . . . . . 60--75
                    D. J. Klein   Spin-free quantum electronic structure:
                                  Its second quantization and
                                  para-Fermionics  . . . . . . . . . . . . 76--95
                    Yun Yue and   
                    Xiao-Jun Li   Density functional investigations of
                                  endohedral metallofullerenes TM@C$_{24}$
                                  (TM $=$ Mn, Fe, Co, Ni, Cu, and Zn)  . . 96--102
C. C. Díaz-Torrejón and   
  F. Espinosa-Magaña and   
                 Ilya G. Kaplan   Comparative theoretical study of the
                                  electron affinities of the
                                  alkaline-earth clusters: Be$_n$, Mg$_n$,
                                  and Ca$_n$ $(n = 2, 3)$  . . . . . . . . 103--110
   Boaz Galdino de Oliveira and   
Regiane de Cássia Maritan Ugulino de Araújo and   
         Elisa Soares Leite and   
             Mozart Neves Ramos   A theoretical analysis of topography and
                                  molecular parameters of the
                                  CFCl$_3$\dottedbondO$_3$ complex: Linear
                                  and bifurcate halogen-oxygen bonding
                                  interactions . . . . . . . . . . . . . . 111--116
                     Lihua Kang   A comparison of the stereodynamics
                                  between C($^1$ D) H$_2$ and C($^1$ D) HD
                                  reactions  . . . . . . . . . . . . . . . 117--122
                 Wen-Zuo Li and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                Bao-An Gong and   
                  Jia-Zhong Sun   CASPT2 study on low-lying states of HBN
                                  and HNB radicals . . . . . . . . . . . . 123--129
                 Davut Avci and   
   Adiìl Ba\cso\uglu and   
                   Yusuf Atalay   Effects of different basis sets and
                                  donor-acceptor groups on linear and
                                  second-order nonlinear optical
                                  properties and molecular frontier
                                  orbital energies . . . . . . . . . . . . 130--147
                 M. Yaghobi and   
                       A. Koohi   Nonlinear optical properties of the M @
                                  C$_{60}$ endohedrals (M $=$ Cs, Li, and
                                  Na)  . . . . . . . . . . . . . . . . . . 148--155
                 Shuhong Xu and   
               Chunlei Wang and   
                     Yiping Cui   Theoretical study on influence of ligand
                                  and solvent to CdS clusters  . . . . . . 156--164
                     Dan Mu and   
               Wei-Xin Kong and   
                      Song Wang   A density functional investigation of
                                  the reaction mechanism of H$_2$ O + HCNO 165--173
              Rezan Erdogan and   
        Mehmet Ferdi Fellah and   
                      Isik Onal   An ONIOM and DFT study of water
                                  adsorption on rutile TiO$_2$ (110)
                                  cluster  . . . . . . . . . . . . . . . . 174--181
             Xiao-Qing Wang and   
              Zhen-Yi Jiang and   
                Jun-Qian Li and   
                 Qing-Li He and   
                    San-Yan Chu   Density functional theory study of
                                  geometry and stability of small Zr$_n$
                                  $(n = 2{\rm --}10)$ clusters . . . . . . 182--190
 Martín Félix and   
           Alexander A. Voityuk   DFT performance for the hole transfer
                                  parameters in DNA $\pi$ stacks . . . . . 191--201

International Journal of Quantum Chemistry
Volume 111, Number 2, February, 2011

     Gerardo Delgado-Barrio and   
               Jean Maruani and   
              Piotr Piecuch and   
             Erkki Brändas   Preface  . . . . . . . . . . . . . . . . 203--204
                      Anonymous   List of participants . . . . . . . . . . 205--212
      Mireille Defranceschi and   
              Yves Ellinger and   
            Olivier Parisel and   
        Françoise Pauzat   Obituary . . . . . . . . . . . . . . . . 213--214
          Erkki J. Brändas   Some comments on the problem of
                                  decoherence  . . . . . . . . . . . . . . 215--224
            Philippe Durand and   
         Ivana Paidarová   Towards a unified formulation of
                                  dynamics and thermodynamics. I. From
                                  microscopic to macroscopic time scales   225--236
     Ivana Paidarová and   
                Philippe Durand   Towards a unified formulation of
                                  dynamics and thermodynamics II.
                                  Dissipative processes and entropy
                                  production . . . . . . . . . . . . . . . 237--244
               C. Valdemoro and   
               D. R. Alcoba and   
                  L. M. Tel and   
         E. Pérez-Romero   Some theoretical questions about the
                                  $G$-particle-hole hypervirial equation   245--255
            Diego R. Alcoba and   
      Roberto C. Bochicchio and   
                  Luis Lain and   
                   Alicia Torre   Domain-averaged Fermi hole and
                                  domain-restricted reduced density
                                  matrices: a critical comparison  . . . . 256--262
                  R. Crespo and   
             M.-C. Piqueras and   
         J. M. Aulló and   
                       O. Tapia   A theoretical study of semiclassic
                                  models: Toward a quantum mechanical
                                  representation of chemical processes . . 263--271
            Roland Lefebvre and   
                   Osman Atabek   Zero-width resonances and exceptional
                                  points in molecular photodissociation    272--278
           Svetoslav Rashev and   
             David C. Moule and   
               Richard H. Judge   The role of rotational relaxation in the
                                  intersystem crossing between a triplet
                                  and a singlet electronic state . . . . . 279--287
   Svetlana V. Malinovskaya and   
      Alexander V. Glushkov and   
        Olga Yu. Khetselius and   
           Yury M. Lopatkin and   
           Andrey V. Loboda and   
          Ludmila V. Nikola and   
       Andrey A. Svinarenko and   
         Tat'Yana B. Perelygina   Generalized energy approach for
                                  calculating electron collision
                                  cross-sections for multicharged ions in
                                  a plasma: Debye shielding model  . . . . 288--296
               J. C. Angulo and   
       S. López-Rosa and   
          J. Antolín and   
                 R. O. Esquivel   Generalized Jensen divergence analysis
                                  of atomic electron densities in
                                  conjugated spaces  . . . . . . . . . . . 297--306
       Iván Scivetti and   
             Jorge Kohanoff and   
          Nikitas I. Gidopoulos   On the treatment of singularities of the
                                  Watson Hamiltonian for nonlinear
                                  molecules  . . . . . . . . . . . . . . . 307--317
        Federico Palazzetti and   
            Elango Munusamy and   
            Andrea Lombardi and   
                Gaia Grossi and   
             Vincenzo Aquilanti   Spherical and hyperspherical
                                  representation of potential energy
                                  surfaces for intermolecular interactions 318--332
     Estela Carmona-Novillo and   
    Massimiliano Bartolomei and   
Jesús Pérez-Ríos and   
José Campos-Martínez and   
      Marta I. Hernández   Diatom--diatom interactions: Building
                                  potential energy surfaces and effect of
                                  intramolecular vibrations  . . . . . . . 333--341
        G. J. Halász and   
         Á. Vibók   Numerical evidence of two aligned
                                  conical intersections induced by the
                                  Renner effect in bent C$_2$ H cation . . 342--348
Javier López Cacheiro and   
      Thomas Bondo Pedersen and   
     Berta Fernández and   
Alfredo Sánchez De Merás and   
                    Henrik Koch   The CCSD(T) model with Cholesky
                                  decomposition of orbital energy
                                  denominators . . . . . . . . . . . . . . 349--355
            Stefano Pelloni and   
               Paolo Lazzeretti   Stagnation graphs and topological models
                                  of magnetic-field induced electron
                                  current density for some small molecules
                                  in connection with their magnetic
                                  symmetry . . . . . . . . . . . . . . . . 356--367
   Patricia Barragán and   
              Rita Prosmiti and   
           Pablo Villarreal and   
         Gerardo Delgado-Barrio   Global potential energy surface for the
                                  ground electronic state of H : A DFT
                                  approach . . . . . . . . . . . . . . . . 368--374
               J. S. Medina and   
                R. Prosmiti and   
              P. Villarreal and   
          G. Delgado-Barrio and   
        J. V. Alemán and   
         B. González and   
                      G. Winter   Filtered stress autocorrelation
                                  functions of liquid water models . . . . 375--386
               Luis Velilla and   
            Miguel Paniagua and   
                 Alfredo Aguado   Basis set convergence of potential
                                  energy surfaces: Ground electronic state
                                  of H$_2$ and H . . . . . . . . . . . . . 387--399
           Alberto Hernando and   
              Ricardo Mayol and   
            Martí Pi and   
            Manuel Barranco and   
     Ioannis S. K. Kerkines and   
             Aristides Mavridis   Li atoms attached to helium nanodroplets 400--405
María Pilar De Lara Castells and   
           Pablo Villarreal and   
     Gerardo Delgado-Barrio and   
    Alexander O. Mitrushchenkov   Microscopic description of small doped
                                  $^3$He clusters through the
                                  full-configuration-interaction nuclear
                                  orbital approach: The
                                  ($^3$He)$_N$-Br$_2$(X) case revisited    406--415
              A. J. C. Varandas   Helium-fullerene pair interactions: An
                                  ab initio study by perturbation theory
                                  and coupled cluster methods  . . . . . . 416--429
      Pedro Bargueño and   
Ricardo Pérez de Tudela and   
                 Isabel Gonzalo   Mikheev--Smirnov--Wolfenstein effect in
                                  chiral molecules . . . . . . . . . . . . 430--434
             Julia Romanova and   
            Galia Madjarova and   
                Alia Tadjer and   
            Natalia Gospodinova   Solvent polarity and dopant effect on
                                  the electronic structure of the
                                  emeraldine salt  . . . . . . . . . . . . 435--443
               M. B. Torres and   
     E. M. Fernández and   
            L. C. Balbás   Theoretical study of the structural and
                                  electronic properties of aggregates,
                                  wires, and bulk phases formed from
                                  M@Si$_{16}$ superatoms (M $=$ Sc$^-$,
                                  Ti, V$^+$) . . . . . . . . . . . . . . . 444--462
       Jesús Navarro and   
               Rafael Guardiola   Thermal effects on small para-hydrogen
                                  clusters . . . . . . . . . . . . . . . . 463--471
  R. Pérez De Tudela and   
  M. Márquez-Mijares and   
  T. González-Lezana and   
                 O. Roncero and   
      S. Miret-Artés and   
          G. Delgado-Barrio and   
                  P. Villarreal   Temperature dependence of the energetics
                                  and structure for the Ar dimer and
                                  trimer . . . . . . . . . . . . . . . . . 472--479
              Zhi-Ping Wang and   
            Phuong Mai Dinh and   
      Paul Gerhard Reinhard and   
                Eric Suraud and   
                Feng Shou Zhang   Nonadiabatic effects in the irradiation
                                  of ethylene  . . . . . . . . . . . . . . 480--486
                    E. Bene and   
        G. J. Halász and   
     Á. Vibók and   
                L. F. Errea and   
           L. Méndez and   
          I. Rabadán and   
       M. C. Bacchus-Montabonel   Ab initio treatment of charge exchange
                                  in H$^+$ + CH collisions . . . . . . . . 487--492
           Jose Maria Lucas and   
     Jaime de Andrés and   
   Margarita Albertí and   
         Josep Maria Bofill and   
        Antonio Aguilar-Navarro   An ab initio theoretical approach to the
                                  gas phase decomposition of C$_3$ H$_7^+$
                                  produced in ground state Li$^+$ + i
                                  -C$_3$ H$_7$ Cl collisions . . . . . . . 493--504
                        M. Nest   Can electron equilibration in excited
                                  Na$_8$ clusters be interpreted as
                                  thermalization?  . . . . . . . . . . . . 505--509
    Eva M. Fernández and   
            Maria B. Torres and   
          Luis C. Balbás   First principles study of CO
                                  adsorption--CO$_2$ desorption mechanisms
                                  on oxidized doped-gold cationic clusters
                                  MAu$_n$O (M $=$ Ti, Fe; $n = 1, 4{\rm
                                  --}7$; $m = 1{\rm --}2$) . . . . . . . . 510--519
   M. C. Bacchus-Montabonel and   
             Y. S. Tergiman and   
                       D. Talbi   Anisotropic effect in collisions of ions
                                  with biomolecules  . . . . . . . . . . . 520--527

International Journal of Quantum Chemistry
Volume 111, Number 3, March 5, 2011

              Guo-Liang Dai and   
            Chuan-Feng Wang and   
               Yan-Xian Jin and   
                   Ai-Guo Zhong   A density functional theory study on the
                                  reactions of Y atom and Y$^+$ cation
                                  with carbonyl sulfide  . . . . . . . . . 529--538
             Renata Furtuna and   
            Silvia Curteanu and   
                   Maria Cazacu   Optimization methodology applied to
                                  feed-forward artificial neural network
                                  parameters . . . . . . . . . . . . . . . 539--553
                De-Heng Shi and   
                    Hui Liu and   
             Xiao-Niu Zhang and   
               Jin-Feng Sun and   
                Yu-Fang Liu and   
                    Zun-Lue Zhu   Spectroscopic investigations on
                                  AlH(X$^1\Sigma^+$) radical using
                                  multireference configuration interaction
                                  theory in combination with
                                  correlation-consistent quintuple basis
                                  set augmented with diffuse functions . . 554--562
        Michael J. G. Peach and   
             David J. Tozer and   
              Nicholas C. Handy   Exchange and correlation in density
                                  functional theory and quantum chemistry  563--569
                Zhi-Feng Li and   
             Yuan-Cheng Zhu and   
               Guo-Fang Zuo and   
                Hui-An Tang and   
                Hong-Yü Li   A novel single-electron sodium bond
                                  system of H$_3$C\dottedbondNaY (Y $=$ H,
                                  OH, F, CCH, CN, and NC)  . . . . . . . . 570--577
           Alireza Nowroozi and   
              Hossain Roohi and   
Mohammad Sadegh Sadeghi Ghoogheri and   
           Mohseneh Sheibaninia   The competition between the
                                  intramolecular hydrogen bond and
                                  $\pi$-electron delocalization in
                                  trifluoroacetylacetone --- a theoretical
                                  study  . . . . . . . . . . . . . . . . . 578--585
           Alireza Nowroozi and   
              Hossein Roohi and   
       Mohseneh Sheibaninia and   
Mohammad Sadegh Sadeghi Ghoogheri and   
                  Heidar Raissi   Conformational and tautomeric
                                  preferences in 3-aminoacrylaldehyde: a
                                  theoretical study  . . . . . . . . . . . 586--595
                Donghui Wei and   
             Mingsheng Tang and   
              Wenjing Zhang and   
                  Jing Zhao and   
                   Ling Sun and   
               Chufeng Zhao and   
                  Homgming Wang   A density functional theory study of the
                                  enantioselective reduction of prochiral
                                  ketones promoted by chiral spiroborate
                                  esters . . . . . . . . . . . . . . . . . 596--605
             Bhaskar Mondal and   
           Deepanwita Ghosh and   
                 Abhijit K. Das   Theoretical study of [Si,O,C,O] species:
                                  Prediction of new species on triplet
                                  potential energy surface . . . . . . . . 606--615
                 Piotr Cysewski   Nonadditive nature of nucleobases
                                  interactions in model d(GpG)
                                  dinucleotide steps . . . . . . . . . . . 616--623
       Aristophanes Metropoulos   Can methylene amidogene and its isomers
                                  be formed by a concerted reaction? . . . 624--630
                Zhimei Tian and   
               Chongfu Song and   
                     Quanxin Li   Ab initio study of the potential energy
                                  surface and product branching ratios for
                                  the reaction of O($^1$ D) with CH$_3$
                                  CH$_2$ Br  . . . . . . . . . . . . . . . 631--643
              Wenliang Wang and   
                Jingfan Xin and   
                  Yue Zhang and   
                 Weina Wang and   
                      Yanxia Lu   Computational study on the mechanism for
                                  the gas-phase reaction of dimethyl
                                  disulfide with OH  . . . . . . . . . . . 644--651
                   W. Gaied and   
          M. Ben El Hadj Rhouma   Many-body effects on structures of small
                                  Ca$^{2+}$ Ar$_n$ clusters  . . . . . . . 652--660
           N. Radhakrishnan and   
                  A. John Peter   Laser effects in excitons in a quantum
                                  wire . . . . . . . . . . . . . . . . . . 661--668
                    Hua Hao and   
               Han-Xing Liu and   
                Xin-Min Min and   
                  Shi-Xi Ouyang   Theoretical analysis on the structure of
                                  Nb-doped SrBi$_4$ Ti$_4$ O$_{15}$  . . . 669--674
                Wenjun Wang and   
                 Wenjing Li and   
                   Qingzhong Li   Theoretical study of the interaction
                                  between LiNH$_2$ and HMgH  . . . . . . . 675--681
              D. J. Branken and   
                G. Lachmann and   
                H. M. Krieg and   
              O. S. L. Bruinsma   A density-functional theory approach to
                                  the separation of K$_2$ ZrF$_6$ and
                                  K$_2$ HfF$_6$ via fractional
                                  crystallization  . . . . . . . . . . . . 682--693
         Maria F. C. Gurgel and   
    Mário L. Moreira and   
            Elaine C. Paris and   
 José W. M. Espinosa and   
            Paulo S. Pizani and   
      José A. Varela and   
                    Elson Longo   BaZrO$_3$ photoluminescence property: An
                                  ab initio analysis of structural
                                  deformation and symmetry changes . . . . 694--701
            Kenichi Koizumi and   
               Mitsuo Shoji and   
          Kizashi Yamaguchi and   
            Haruki Nakamura and   
                      Yu Takano   Theoretical studies on electronic
                                  structure and magnetic properties of
                                  mixed-valence uteroferrin active site    702--710
            V. V. Kostjukov and   
            N. M. Khomytova and   
   A. A. Hernandez Santiago and   
           R. Licona Ibarra and   
               D. B. Davies and   
               M. P. Evstigneev   Calculation of the electrostatic charges
                                  and energies for intercalation of
                                  aromatic drug molecules with DNA . . . . 711--721

International Journal of Quantum Chemistry
Volume 111, Number 4, March, 2011

            Stephan P. A. Sauer   David M. Bishop: Esteemed colleague and
                                  dear friend  . . . . . . . . . . . . . . 723--724
                      Anonymous   David M. Bishop Curriculum Vitae . . . . 725--725
                      Anonymous   David M. Bishop  . . . . . . . . . . . . 726--735
             S. P. A. Sauer and   
        I. Paidarová and   
              J. Oddershede and   
                  K. L. Bak and   
                  J. F. Ogilvie   Calculated rotational and vibrational
                                  $g$ factors of LiH X\,$^1\Sigma^+$ and
                                  evaluation of parameters in radial
                                  functions from rotational and
                                  vibration-rotational spectra . . . . . . 736--752
          Shane P. McCarthy and   
                Ajit J. Thakkar   Electron-pair extracule densities for
                                  low-lying excited states of He and
                                  Li$^+$ . . . . . . . . . . . . . . . . . 753--759
              Antonio Rizzo and   
                Chiara Cappelli   David Bishop's approach to vibrational
                                  dynamic contributions to molecular
                                  properties: Application to Jones and
                                  magnetoelectric birefringences in
                                  diatomic molecules . . . . . . . . . . . 760--771
               M. C. Caputo and   
                  P. Lazzeretti   Geometry distortion of the benzene
                                  molecule in a strong magnetic field  . . 772--779
         Talgat M. Inerbaev and   
               Feng Long Gu and   
           Hiroshi Mizuseki and   
              Yoshiyuki Kawazoe   Theoretical study of solvent effect on
                                  the structure, first electronic excited
                                  state, and nonlinear optical properties
                                  of substituted stilbazolium cations  . . 780--787
      Panaghiotis Karamanis and   
                 Claude Pouchan   On the shape dependence of cluster
                                  (hyper)polarizabilities. A combined ab
                                  initio and DFT study on large
                                  fullerene--like gallium arsenide
                                  semiconductor clusters . . . . . . . . . 788--796
              Daniel Ehinon and   
          Isabelle Baraille and   
            Michel Rérat   Polarizabilities of carbon nanotubes:
                                  Importance of the crystalline orbitals
                                  relaxation in presence of an electric
                                  field  . . . . . . . . . . . . . . . . . 797--806
                George Maroulis   Bond length dependence of the
                                  polarizability and hyperpolarizability
                                  of boron hydride . . . . . . . . . . . . 807--818
             Grzegorz Mazur and   
            Marcin Makowski and   
      Rados\law W\lodarczyk and   
                    Yuriko Aoki   Dressed TDDFT study of low-lying
                                  electronic excited states in selected
                                  linear polyenes and diphenylopolyenes    819--825
              Silvio Pipolo and   
              Roberto Cammi and   
              Antonio Rizzo and   
            Chiara Cappelli and   
         Benedetta Mennucci and   
                  Jacopo Tomasi   Cavity field effects within a
                                  polarizable continuum model of
                                  solvation: Application to the
                                  calculation of electronic circular
                                  dichroism spectra of
                                  R-(+)-3-methyl-cyclopentanone  . . . . . 826--838
            Bernard Kirtman and   
                  Josep M. Luis   On the contribution of mixed terms in
                                  response function treatment of
                                  vibrational nonlinear optical properties 839--847
             Stefan Taubert and   
          Ville R. I. Kaila and   
                  Dage Sundholm   Aromatic pathways in conjugated rings
                                  connected by single bonds  . . . . . . . 848--857
                    Bin Gao and   
     Andreas J. Thorvaldsen and   
                   Kenneth Ruud   G EN 1I NT : a unified procedure for the
                                  evaluation of one-electron integrals
                                  over Gaussian basis functions and their
                                  geometric derivatives  . . . . . . . . . 858--872
          S\lawomir M. Cybulski   Vibrational corrections to geometry and
                                  nuclear shielding constants of cytosine  873--879
     Mohammed Benali Kanoun and   
            Beno\^\it Champagne   Calculating the second-order nonlinear
                                  optical susceptibilities of
                                  3-methyl-4-nitropyridine $N$-oxide,
                                  2-carboxylic
                                  acid-4-nitropyridine-1-oxide,
                                  2-methyl-4-nitroaniline, and
                                  $m$-nitroaniline crystals  . . . . . . . 880--890
                Volker Koch and   
                    Dirk Andrae   Static electric dipole polarizabilities
                                  for isoelectronic sequences  . . . . . . 891--903
 Kristian O. Sylvester-Hvid and   
          Kurt V. Mikkelsen and   
                 Mark A. Ratner   The iterative self-consistent
                                  reaction-field method: The refractive
                                  index of pure water  . . . . . . . . . . 904--913

International Journal of Quantum Chemistry
Volume 111, Number 5, April, 2011

               Xiu-Juan Zou and   
              Kai Ning Ding and   
             Yong Fan Zhang and   
                    Jun Qian Li   A DFT study of acetonitrile adsorption
                                  and decomposition on the TiO$_2$ (110)
                                  surface  . . . . . . . . . . . . . . . . 915--922
           M. A. R. Patoary and   
             M. Alfaz Uddin and   
             A. K. F. Haque and   
               M. Shahjahan and   
                A. K. Basak and   
                     B. C. Saha   Electron impact ionization in K-, L-,
                                  and M-shells of atomic targets . . . . . 923--936
               D. R. Alcoba and   
                  L. M. Tel and   
     E. Pérez-Romero and   
                   C. Valdemoro   Convergence and computational efficiency
                                  enhancements in the iterative solution
                                  of the $G$-particle-hole hypervirial
                                  equation . . . . . . . . . . . . . . . . 937--949
             Hiroshi Hirate and   
                 Yuki Saito and   
               Ippei Nakaya and   
              Hiroshi Sawai and   
             Hiroshi Yukawa and   
          Masahiko Morinaga and   
                   Hiromi Nakai   Quantitative evaluation of catalytic
                                  effect of metal chlorides on the
                                  decomposition reaction of NaAlH$_4$  . . 950--960
              Hossein Roohi and   
               Sotoodeh Bagheri   Influence of substitution on the
                                  strength and nature of CH\dottedbondN
                                  hydrogen bond in XCCH \dottedbondNH$_3$
                                  complexes  . . . . . . . . . . . . . . . 961--969
          Juan L. G. Guirao and   
                   Juan A. Vera   Stability of the Rydberg atom in the
                                  crossed magnetic and electric fields . . 970--977
                    Zhi Cao and   
                    Bo Liao and   
                   Renfa Li and   
                 Jiawei Luo and   
                        Wen Zhu   RNA secondary structure alignment based
                                  on an extended binary coding method  . . 978--982
                     Rui Li and   
                 Li-Hua Gan and   
                    Qun Hui and   
                        Qian Li   The effects of atom pyramidalization and
                                  square distribution on the stability of
                                  F$_4$F$_6$-(BN)$_n$ polyhedrons  . . . . 983--990
                Yuzhong Niu and   
               Shengyu Feng and   
                 Rongjun Qu and   
               Yunqiao Ding and   
                Dengxu Wang and   
                      Yike Wang   Theoretical study on the interaction of
                                  sulfur- and aminopyridine-containing
                                  chelating resins with Hg(II) and Pb(II)  991--1001
                Thomas E. Exner   Critical investigation on the pseudobond
                                  approach for QM/MM and fragment-based QM
                                  methods  . . . . . . . . . . . . . . . . 1002--1012
                A. Ebrahimi and   
    S. M. Habibi-Khorassani and   
                      M. Doosti   Substituent effects on S$_N$ 2 reaction
                                  between substituted benzyl chloride and
                                  chloride ion in gas phase  . . . . . . . 1013--1024
Torbjörn Björkman and   
        Oscar Grånäs   Adaptive smearing for Brillouin zone
                                  integration  . . . . . . . . . . . . . . 1025--1030
             Hong-Jian Wang and   
        Paul v. R. Schleyer and   
                 Judy I. Wu and   
                   Yan Wang and   
                   Hai-Jun Wang   A study of aromatic three membered rings 1031--1038
                    Min Fan and   
               Shi-Ling Sun and   
              Yong-Qing Qiu and   
              Xiao-Dong Liu and   
                   Zhong-Min Su   DFT study on the second-order nonlinear
                                  optical property of 12-vertex
                                  close-carborane derivatives  . . . . . . 1039--1047
               Yinling Yang and   
                Dongling Wu and   
               Dianzeng Jia and   
                   Lang Liu and   
                      Anjie Liu   New insight into the photochromic
                                  mechanism of
                                  1,3-diphenyl-4-(4-fluoro)benzal-5-pyrazolone N (4)-phenyl semicarbazone  1048--1054
                 Xiu Hui Lu and   
                    Xin Che and   
                  Le Yi Shi and   
               Jun Feng Han and   
                  Zhen Xia Lian   Theoretical study of mechanism of
                                  cycloaddition reaction between
                                  dichloro-germylene carbene (Cl$_2$ Ge
                                  C:) and aldehyde . . . . . . . . . . . . 1055--1063
                  Ruifa Jin and   
                  Hongzheng Bao   A DFT study on the radical scavenging
                                  activity of hydroxyanthraquinone
                                  derivatives in rhubarb . . . . . . . . . 1064--1071
               Qingzhong Li and   
                Lixia Jiang and   
                 Xilin Wang and   
                  Wenzuo Li and   
               Jianbo Cheng and   
                   Jiazhong Sun   Ab initio study of the structure,
                                  cooperativity, and vibrational
                                  properties in the mixed hydrogen-bonded
                                  trimers of hydrogen isocyanide and water 1072--1080
             Zhengcheng Wen and   
                Zhihua Wang and   
               Jiangrong Xu and   
                 Junhu Zhou and   
                       Kefa Cen   Quantum chemistry study on the mechanism
                                  of the reaction between ozone and
                                  2,3,7,8-TCDD . . . . . . . . . . . . . . 1081--1091
              M. S. Sulatha and   
                   U. Natarajan   Ab initio calculations of the geometry
                                  and polarizabilities of bisphenyls
                                  having aliphatic substituents  . . . . . 1092--1100
           N. Radhakrishnan and   
                  A. John Peter   Effect of magnetic field on diamagnetic
                                  susceptibility of two interacting
                                  electrons in a quantum dot . . . . . . . 1101--1107
            L. M. Burileanu and   
                E. C. Niculescu   Laser field dependence of intersubband
                                  transition in inverse V-shaped quantum
                                  wells  . . . . . . . . . . . . . . . . . 1108--1114
                    Yan Liu and   
                Hongchen Du and   
              Guixiang Wang and   
               Xuedong Gong and   
               Lianjun Wang and   
                    Heming Xiao   Theoretical investigation of solvent
                                  effects on tautomeric equilibrium of
                                  2-diazo-4,6-dinitrophenol  . . . . . . . 1115--1126

International Journal of Quantum Chemistry
Volume 111, Number 6, May, 2011

                   B. Silvi and   
                 L. A. Eriksson   Introduction . . . . . . . . . . . . . . 1127--1127
                      Anonymous   List of participants . . . . . . . . . . 1128--1130
Pavlína Ko\vsinová and   
             Florent Di Meo and   
          El Hassane Anouar and   
            Jean-Luc Duroux and   
              Patrick Trouillas   H-atom acceptor capacity of free
                                  radicals used in antioxidant
                                  measurements . . . . . . . . . . . . . . 1131--1142
          Patrick Trouillas and   
        Jacqueline Berg\`es and   
Chantal Houée-Lévin   Toward understanding the protein
                                  oxidation processes: $\cdot$OH addition
                                  on tyrosine, phenylalanine, or
                                  methionine?  . . . . . . . . . . . . . . 1143--1151
             Tiziana Marino and   
                 Nino Russo and   
               Marirosa Toscano   Interaction of the Mn$^{2+}$, Co$^{2+}$,
                                  Ni$^{2+}$, and Zn$^{2+}$ with prion
                                  protein HGGGW pentapeptide model . . . . 1152--1162
               M. Lattelais and   
                  O. Risset and   
                   J. Pilme and   
                  F. Pauzat and   
                Y. Ellinger and   
                 F. Sirotti and   
                   M. Silly and   
                 Ph. Parent and   
                      C. Laffon   The survival of glycine in interstellar
                                  ices: a coupled investigation using
                                  NEXAFS experiments and theoretical
                                  calculations . . . . . . . . . . . . . . 1163--1171
      Thomas Mavromoustakos and   
      Petros Chatzigeorgiou and   
      Catherine Koukoulitsa and   
                 Serdar Durdagi   Partial interdigitation of lipid
                                  bilayers . . . . . . . . . . . . . . . . 1172--1183
          Klefah A. K. Musa and   
           Viraja R. Palwai and   
               Leif A. Eriksson   New nonsteroidal anti-inflammatory
                                  molecules with reduced photodegradation
                                  side effects and enhanced COX-2
                                  selectivity  . . . . . . . . . . . . . . 1184--1195
            Tiago Rodrigues and   
 Daniel J. V. A. Dos Santos and   
                Rui Moreira and   
            Francisca Lopes and   
                 Rita C. Guedes   A quantum mechanical study of novel
                                  potential inhibitors of cytochrome
                                  bc$_1$ as antimalarial compounds . . . . 1196--1207
   N. M. F. S. A. Cerqueira and   
                 J. Ribeiro and   
            P. A. Fernandes and   
                    M. J. Ramos   vsLab --- An implementation for virtual
                                  high-throughput screening using AutoDock
                                  and VMD  . . . . . . . . . . . . . . . . 1208--1212
        Beno\^\it de Courcy and   
         Jean-Pierre Dognon and   
   Carine Clavaguéra and   
                Nohad Gresh and   
           Jean-Philip Piquemal   Interactions within the alcohol
                                  dehydrogenase Zn(II)-metalloenzyme
                                  active site: Interplay between
                                  subvalence, electron
                                  correlation/dispersion, and charge
                                  transfer/induction effects . . . . . . . 1213--1221
              Dan A. Lerner and   
 Dorothée Berthomieu and   
                 Elaine R. Maia   Modeling of the conformational
                                  flexibility and E /Z isomerism of
                                  thiazoximic acid and cefotaxime  . . . . 1222--1238
          Gilles Ohanessian and   
             Delphine Picot and   
                  Gilles Frison   Reactivity of polynuclear zinc-thiolate
                                  sites  . . . . . . . . . . . . . . . . . 1239--1247

International Journal of Quantum Chemistry
Volume 111, Number 7--8, June / July, 2011

            Kaline Coutinho and   
   Benedito J. Costa Cabral and   
        Rogério Custodio   Introduction . . . . . . . . . . . . . . 1249--1250
                      Anonymous   Brief Curriculum Vitae [Sylvio Canuto]   1251--1251
André A. S. T. Ribeiro and   
       Ricardo B. de Alencastro   Solvent effects in Spectroscopy and
                                  Reactivity of Molecular Liquids:
                                  Contributions from Sylvio Canuto . . . . 1252--1255
               Roberto Rivelino   Theoretical studies on hydrogen bonding
                                  interactions: From small clusters to the
                                  liquid phase . . . . . . . . . . . . . . 1256--1269
                 V. Manzoni and   
                 M. L. Lyra and   
               B. S. Cavada and   
              N. Saker Neto and   
                   V. N. Freire   Density functional theory study of the
                                  electronic properties of
                                  naphthofuranquinone compounds with
                                  antitrypanocidal activity  . . . . . . . 1270--1279
            Roberta P. Dias and   
     Mauro S. L. Prates Jr. and   
       Wagner B. De Almeida and   
               Willian R. Rocha   DFT study of the ligand effects on the
                                  regioselectivity of the insertion
                                  reaction of olefins in the complexes
                                  [HRh(CO)$_2$(PR$_3$)(L)] (R $=$ H, F,
                                  Et, Ph, OEt, OPh, and L = propene,
                                  styrene) . . . . . . . . . . . . . . . . 1280--1292
         Massimiliano Aschi and   
          Romina Zappacosta and   
             Paolo De Maria and   
            Gabriella Siani and   
          Antonella Fontana and   
                  Andrea Amadei   Entropy--energy balance in base
                                  catalyzed keto-enol interconversion: a
                                  joint theoretical and experimental
                                  investigation  . . . . . . . . . . . . . 1293--1305
       Antonio Carlos Borin and   
        João Paulo Gobbo   Electronic structure and chemical
                                  bonding in the ground and low-lying
                                  electronic states of Ta$_2$  . . . . . . 1306--1315
     Alessandra S. Kiametis and   
       Thiago A. M. Matheus and   
           A. L. A. Fonseca and   
    Geraldo Magela E. Silva and   
                Ricardo Gargano   H$_2$$^+$ dynamical properties in the
                                  electronic states $7 j \sigma$, $8 j
                                  \sigma$, $8 k \sigma$, $7 i \pi$, and $8
                                  j p$ . . . . . . . . . . . . . . . . . . 1316--1320
          Erkki J. Brändas   Gödelian structures and self-organization
                                  in biological systems  . . . . . . . . . 1321--1332
              P. K. Debnath and   
        Barnali Chakrabarti and   
                Tapan Kumar Das   Beyond mean-field effects in attractive
                                  Bose--Einstein condensate  . . . . . . . 1333--1338
     Érica T. Prates and   
          Paulo C. T. Souza and   
     Mónica Pickholz and   
                  Munir S. Skaf   CHARMM-based parameterization of neutral
                                  articaine---A widely used local
                                  anesthetic . . . . . . . . . . . . . . . 1339--1345
             Anders Hansson and   
          Paulo C. T. Souza and   
        Rodrigo L. Silveira and   
    Leandro Martínez and   
                  Munir S. Skaf   CHARMM force field parameterization of
                                  rosiglitazone  . . . . . . . . . . . . . 1346--1354
   Alexandre R. F. Carvalho and   
             Joana Oliveira and   
          Victor de Freitas and   
                Nuno Mateus and   
              André Melo   On the contribution of intramolecular
                                  kinetics properties of an important
                                  rotamer of vinylpyranoanthocyanin-phenol
                                  pigment (portisin) . . . . . . . . . . . 1355--1360
           D. L. Nascimento and   
               A. L. A. Fonseca   A $2$D spinless version of Dirac's
                                  equation written in a noninertial frame
                                  of reference . . . . . . . . . . . . . . 1361--1369
          Syed Tarique Moin and   
          Andreas B. Pribil and   
          Len Herald V. Lim and   
            Thomas S. Hofer and   
        Bernhard R. Randolf and   
                  Bernd M. Rode   Carbon dioxide in aqueous
                                  environment---A quantum mechanical
                                  charge field molecular dynamics study    1370--1378
     José E. Padilha and   
           Renato B. Pontes and   
Antônio J. R. Da Silva and   
               Adalberto Fazzio   IxV curves of boron and nitrogen doping
                                  zigzag graphene nanoribbons  . . . . . . 1379--1386
 NatháLia B. de Lima and   
             Victor H. Rusu and   
                Mozart N. Ramos   Hydrogen bonds between phthalimide and
                                  hydrogen fluoride: a theoretical study   1387--1394
Guilherme Dos Santos Rodrigues and   
        Ivan da Silva Cunha and   
      Guilherme Gomes Silva and   
Antonio Luiz Oliveira de Noronha and   
    Heitor Avelino de Abreu and   
   Hélio Anderson Duarte   DFT study of vanadyl (IV) complexes with
                                  low molecular mass ligands: Picolinate,
                                  oxalate, malonate, and maltolate . . . . 1395--1402
      Thomas J. Müller and   
     Florian Müller-Plathe   Heat transport through a biological
                                  membrane---An asymmetric property?
                                  Technical issues of nonequilibrium
                                  molecular dynamics methods . . . . . . . 1403--1418
              Jesus Centeno and   
            Patricio Fuentealba   Big bang methodology applied to atomic
                                  clusters . . . . . . . . . . . . . . . . 1419--1435
           Daniela Nadvorny and   
  João Bosco P. Da Silva   Hydrogen bond complexes of hydantoin: a
                                  theoretical study  . . . . . . . . . . . 1436--1443
          Tatiana F. Moraes and   
               Itamar Borges Jr   Nuclear Fukui functions and the deformed
                                  atoms in molecules representation of the
                                  electron density: Application to
                                  gas-Phase RDX
                                  (hexahydro-1,3,5-trinitro-1,3,5-
                                  triazine) electronic structure and
                                  decomposition  . . . . . . . . . . . . . 1444--1452
Marcos Herrerias de Oliveira and   
 Harley Paiva Martins Filho and   
 Joaquim Delphino Da Motta Neto   Ab initio multireference singles and
                                  doubles configuration interaction study
                                  of the low-energy states of iron
                                  mononitride  . . . . . . . . . . . . . . 1453--1457
                 A. Delfino and   
       V. S. Timóteo and   
               T. Frederico and   
                Lauro Tomio and   
                 C. E. Cordeiro   Dimensional compactification and
                                  two-particle binding . . . . . . . . . . 1458--1465
           A. Ferreira Da Silva   Impurity cluster effects in high- and
                                  low-doping semiconductor materials . . . 1466--1471
             Pedro J. Silva and   
        Maria João Ramos   Computational insights into the
                                  photochemical step of the reaction
                                  catalyzed by protochlorophylide
                                  oxidoreductase . . . . . . . . . . . . . 1472--1479
              Shinji Hamada and   
                   Hideo Sekino   Time-dependent solution of molecular
                                  quantum systems using multiwavelet . . . 1480--1492
   Josée R. Mohallem and   
              Leonardo G. Diniz   Isotopic dipole moments in water
                                  clusters . . . . . . . . . . . . . . . . 1493--1497
Natércia F. Brás and   
           Luís Cruz and   
         Pedro A. Fernandes and   
          Victor De Freitas and   
        Maria João Ramos   Conformational study of two
                                  diasteroisomers of vinylcatechin dimers
                                  in a methanol solution . . . . . . . . . 1498--1510
           K\kestutis Aidas and   
          Kurt V. Mikkelsen and   
         Benedetta Mennucci and   
                 Jacob Kongsted   Fluorescence and phosphorescence of
                                  acetone in neat liquid and aqueous
                                  solution studied by QM/MM and PCM
                                  approaches . . . . . . . . . . . . . . . 1511--1520
     Natarajan Arul Murugan and   
       Zilvinas Rinkevicius and   
               Hans Ågren   Modeling solvatochromism of Nile red in
                                  water  . . . . . . . . . . . . . . . . . 1521--1530
 Adélia J. A. Aquino and   
              Daniel Tunega and   
      Gabriele E. Schaumann and   
           Georg Haberhauer and   
         Martin H. Gerzabek and   
                   Hans Lischka   The functionality of cation bridges for
                                  binding polar groups in soil aggregates  1531--1542
      Marilia Martins-Costa and   
           Josep M. Anglada and   
    Manuel F. Ruiz-López   Structure, stability, and dynamics of
                                  hydrogen polyoxides  . . . . . . . . . . 1543--1554
               Nelson H. Morgon   Theoretical study of the anthropogenic
                                  greenhouse gas (SF$_5$CF$_3$) and
                                  analysis of the reaction of SF$_6$ with
                                  CF . . . . . . . . . . . . . . . . . . . 1555--1561
           Leonardo T. Ueno and   
  Valéria O. Kiohara and   
   Luiz F. A. Ferrão and   
              Luiz R. Marim and   
       Orlando Roberto-Neto and   
        Francisco B. C. Machado   Theoretical study of the Ge$_m$Si$_n$
                                  $(m + n = 3)$ clusters . . . . . . . . . 1562--1569
Gloria I. Cárdenas-Jirón and   
     Mireya Santander-Nelli and   
  Ramón López and   
María Isabel Menéndez   Quantitative structure property
                                  relationships to evaluate the
                                  photosensitizing capability in
                                  porphyrins and chlorins  . . . . . . . . 1570--1582
       Sofiane Nouar Labidi and   
     Mohammed Benali Kanoun and   
         Marc De Wergifosse and   
            Beno\^\it Champagne   Theoretical assessment of new molecules
                                  for second-order nonlinear optics  . . . 1583--1595
            Eudes E. Fileti and   
     Anselmo E. De Oliveira and   
           Nelson H. Morgon and   
         José M. Riveros   Gas-phase acylium ion transfer reactions
                                  mediated by a proton shuttle mechanism   1596--1606
         Thaciana Malaspina and   
        Eudes Eterno Fileti and   
             Erick Leite Bastos   Effect of solute flexibility and
                                  polarization on the solvatochromic shift
                                  of a brominated merocyanine dye in
                                  water: a sequential MD/QM study  . . . . 1607--1615
             G. Colherinhas and   
              T. L. Fonseca and   
                H. C. Georg and   
                   M. A. Castro   Isomerization effects on chemical shifts
                                  and spin-spin coupling constants of
                                  polyacetylene chains: A GIAO-DFT study   1616--1625
      Renaldo T. Moura, Jr. and   
             Oscar L. Malta and   
               Ricardo L. Longo   The chemical bond overlap plasmon as a
                                  tool for quantifying covalency in solid
                                  state materials and its applications to
                                  spectroscopy . . . . . . . . . . . . . . 1626--1638
        Christopher P. Nold and   
                   John D. Head   Theoretical exploration of hydrogen loss
                                  from AlH$_3$ and Al$_2$H$_6$ . . . . . . 1639--1645
                   A. Palma and   
                   M. Villa and   
                    L. Sandoval   On the time-dependent solutions of the
                                  Schrödinger equation. I. The linear
                                  time-dependent potential . . . . . . . . 1646--1650
                A. Lombardi and   
              F. Palazzetti and   
               G. S. Maciel and   
               V. Aquilanti and   
                  M. B. Sevryuk   Simulation of oriented collision
                                  dynamics of simple chiral molecules  . . 1651--1658
    Pilarisetty Tarakeshwar and   
 Daniel Finkelstein-Shapiro and   
                Tijana Rajh and   
               Vladimiro Mujica   Quantum confinement effects on the
                                  surface enhanced Raman spectra of hybrid
                                  systems molecule-TiO$_2$ nanoparticles   1659--1670
          Leandro C. Santos and   
M. Graças R. Martins and   
             J. David M. Vianna   Analytical solutions for Yukawa
                                  potential applied to atomic systems
                                  embedded in Debye plasmas  . . . . . . . 1671--1679
               D. H. Ziella and   
               M. C. Caputo and   
                  P. F. Provasi   Study of geometries and electronic
                                  properties of AgSi$_n$ clusters using
                                  DFT/TB . . . . . . . . . . . . . . . . . 1680--1693
Antonio G. S. De Oliveira-Filho and   
             Tiago V. Alves and   
            Vladir W. Ribas and   
   Luiz F. A. Ferrão and   
       Orlando Roberto-Neto and   
    Francisco B. C. Machado and   
           Fernando R. Ornellas   A CASSCF/MRCI study of the low-lying
                                  electronic states of the BeS molecule    1694--1700
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Delocalization of Dyson orbitals in
                                  F$^-$(H$_2$O) and Cl$^-$(H$_2$O) . . . . 1701--1708
         Bruna C. M. Maciel and   
        Puspitapallab Chaudhuri   An ab initio quantum chemical
                                  characterization of structure and
                                  vibrational spectra of anthranilic acid  1709--1718
                Mirco Ragni and   
      Frederico V. Prudente and   
       Ana C. P. Bitencourt and   
         Patricia R. P. Barreto   Analysis of vibrational modes of the
                                  P$_4$ molecule through hyperspherical
                                  variants of the local orthogonal
                                  coordinates: The limit of dissociation
                                  in dimers  . . . . . . . . . . . . . . . 1719--1733
          Ricardo O. Freire and   
               Alfredo M. Simas   The lanthanide contraction within the
                                  sparkle model  . . . . . . . . . . . . . 1734--1739
      Marianne Sloth Madsen and   
                Allan Gross and   
              Kurt V. Mikkelsen   Determining molecule--particle reaction
                                  parameters . . . . . . . . . . . . . . . 1740--1747
          Hideaki Takahashi and   
               Yuichi Iwata and   
               Ryohei Kishi and   
               Masayoshi Nakano   The QM/MM-ER studies for the origin of
                                  the antioxidative properties of MCI-186
                                  in aqueous solutions . . . . . . . . . . 1748--1762
               Marcel Swart and   
           Piet Th. Van Duijnen   Atomic radii in molecules for use in a
                                  polarizable force field  . . . . . . . . 1763--1772
            Esteban Clavero and   
                  Juliana Palma   Direct mixed-quantum/classical
                                  computations of $k({T})$. An analysis of
                                  the use of different coordinate systems  1773--1783
            Munusamy Elango and   
        Glauciete S. Maciel and   
            Andrea Lombardi and   
          Simonetta Cavalli and   
             Vincenzo Aquilanti   Quantum chemical and dynamical
                                  approaches to intra and intermolecular
                                  kinetics: The C$_n$H$_{2n}$O $(n = 1, 2,
                                  3)$ molecules  . . . . . . . . . . . . . 1784--1791
             Eugene S. Kryachko   Stability and protonation of
                                  multielectron systems: The concept of
                                  proton affinity. I. Vague limits . . . . 1792--1807
        E. V. Ludeña and   
       L. Echevarría and   
               J. M. Ugalde and   
                   X. Lopez and   
      A. Corella-Madueño   Model for a biexciton in a lateral
                                  quantum dot based on exact solutions for
                                  the Hookean H$_2$ molecule. I.
                                  Theoretical aspects  . . . . . . . . . . 1808--1818
            Jayanta K. Saha and   
           S. Bhattacharyya and   
            T. K. Mukherjee and   
                P. K. Mukherjee   $^1$S$^e$ resonance states of two
                                  electron atoms by stabilization method   1819--1823
         Cristiane Ferreira and   
   Hugo F. M. C. Martiniano and   
   Benedito J. Costa Cabral and   
             Vincenzo Aquilanti   Electronic excitation and ionization of
                                  hydrogen peroxide--water clusters:
                                  Comparison with water clusters . . . . . 1824--1835
      N. V. De Castro Faria and   
            M. M. Sant'Anna and   
                C. Carvalho and   
            Ginette Jalbert and   
            L. F. S. Coelho and   
              B. F. Magnani and   
                       F. Zappa   Negative ions and their behavior in
                                  collisions . . . . . . . . . . . . . . . 1836--1842
          Martina Kieninger and   
               Oscar N. Ventura   Calculations of the infrared and Raman
                                  spectra of simple thiols and
                                  thiol--water complexes . . . . . . . . . 1843--1857

International Journal of Quantum Chemistry
Volume 111, Number 9, August 5, 2011

              Min-Hsien Liu and   
               Ken-Fa Cheng and   
                 Cheng Chen and   
                   Yaw-Sun Hong   Computational study of FOX-7 synthesis
                                  in a solvated reaction system  . . . . . 1859--1869
              Lie-Hui Zhang and   
               Xiao-Ping Li and   
                 Chun-Sheng Jia   Approximate solutions of the Schrödinger
                                  equation with the generalized Morse
                                  potential model including the
                                  centrifugal term . . . . . . . . . . . . 1870--1878
       Enrique Julio Vasini and   
María Virginia Mirífico and   
      José Alberto Caram   On experimental versus theoretically
                                  calculated properties of thiadiazole
                                  derivatives  . . . . . . . . . . . . . . 1879--1884
              Mohamad Toutounji   A new approach to the exact and
                                  approximate anharmonic vibrational
                                  partition function of diatomic and
                                  polyatomic molecules utilizing Morse and
                                  Rosen--Morse oscillators . . . . . . . . 1885--1892
                Dolly Vijay and   
           Hidehiro Sakurai and   
             G. Narahari Sastry   The impact of basis set superposition
                                  error on the structure of $\pi$ $\pi$
                                  dimers . . . . . . . . . . . . . . . . . 1893--1901
                 David Fuks and   
               Dina Shapiro and   
                 Arnold Kiv and   
       Vyacheslav Golovanov and   
                Chung-Chiun Liu   Ab initio calculations of surface
                                  electronic states in indium oxide  . . . 1902--1906
                 Zhijuan Xu and   
                     Lixin Zhou   A DFT study of a novel oxime anticancer
                                  trans platinum complex: Monofunctional
                                  and bifunctional binding to purine bases 1907--1920
       M. Belén Ruiz and   
               Miguel Rojas and   
    Guillermo Chicón and   
                     Peter Otto   Configuration interaction calculations
                                  on the $^2$P ground state of boron atom
                                  and C$^+$ using Slater orbitals  . . . . 1921--1930
             Dulal C. Ghosh and   
                   Nazmul Islam   A quest for the algorithm for evaluating
                                  the molecular hardness . . . . . . . . . 1931--1941
             Dulal C. Ghosh and   
                   Nazmul Islam   Determination of some descriptors of the
                                  real world working on the fundamental
                                  identity of the basic concept and the
                                  origin of the electronegativity and the
                                  global hardness of atoms, part 1:
                                  Evaluation of internuclear bond distance
                                  of some heteronuclear diatomics  . . . . 1942--1949
                   S. Dhatt and   
               K. Bhattacharyya   A perturbation theory without energy
                                  corrections  . . . . . . . . . . . . . . 1950--1960
             Dulal C. Ghosh and   
                   Nazmul Islam   Whether there is a hardness equalization
                                  principle analogous to the
                                  electronegativity equalization principle
                                  --- a quest  . . . . . . . . . . . . . . 1961--1969
          Payam Nasertayoob and   
              Mohammad Goli and   
               Shant Shahbazian   Toward a regional quantum description of
                                  the positronic systems: Primary
                                  considerations . . . . . . . . . . . . . 1970--1981
              Mohammad Goli and   
               Shant Shahbazian   The quantum theory of atoms in
                                  positronic molecules: A case study on
                                  diatomic species . . . . . . . . . . . . 1982--1998
        Farnaz Heidar Zadeh and   
               Shant Shahbazian   The quantum theory of atoms in
                                  positronic molecules: The subsystem
                                  variational procedure  . . . . . . . . . 1999--2013
         Vijayanand Kalamse and   
            Nitin Wadnerkar and   
                 Ajay Chaudhari   Theoretical study of third-row
                                  transition metal monofluorides . . . . . 2014--2020
            Yong-Cheng Wang and   
                Hui-Wen Liu and   
              Zhi-Yuan Geng and   
               Ling-Ling Lv and   
                 Yu-Bing Si and   
              Qing-Yun Wang and   
                 Qiang Wang and   
                    Dan-Dan Cui   Theoretical study of the reactions of
                                  lanthanide ions (Ce$^+$, Pr$^+$) with
                                  CO$_2$ in the gas phase  . . . . . . . . 2021--2030
                     Nan Lu and   
                Dezhan Chen and   
               Guiqiu Zhang and   
                   Qingjian Liu   Theoretical investigation on
                                  enantioselective Biginelli reaction
                                  catalyzed by natural tartaric acid . . . 2031--2038
                 Shizhen Mi and   
                Dezhan Chen and   
                         Nan Lu   DFT study of the structure and property
                                  of small organic hole-transporting
                                  molecules  . . . . . . . . . . . . . . . 2039--2044
            Olga Zakharieva and   
             Alena Kremleva and   
           Sven Krüger and   
              Notker Rösch   Uranyl complexation by monodentate
                                  nitrogen donor ligands. A relativistic
                                  density functional study . . . . . . . . 2045--2053
            O. Olvera-Neria and   
                  V. Bertin and   
                     E. Poulain   The nitric oxide adsorption on gold
                                  neutral, cation, and anion atoms: a
                                  comparative ab initio MRCI--MRPT2
                                  studies  . . . . . . . . . . . . . . . . 2054--2063
   Mahadevappa Naganathappa and   
                 Ajay Chaudhari   Spectroscopic characterization of
                                  aminoacetonitrile, its ions and
                                  protonated aminoacetonitrile using
                                  quantum chemical methods . . . . . . . . 2064--2071
             Sture Nordholm and   
                    William Eek   Ergodicity and rapid electron
                                  delocalization --- The dynamical
                                  mechanism of atomic reactivity and
                                  covalent bonding . . . . . . . . . . . . 2072--2088
              Shanshan Tang and   
                 Jingping Zhang   First principles investigation on the
                                  key factors of broad absorption spectra
                                  and electronic properties for
                                  oligothiophene and its derivatives for
                                  solar cells  . . . . . . . . . . . . . . 2089--2098
                     Wei Li and   
                  Feng Yang and   
                 Zhengdong Wang   Structure and optical spectra of
                                  bis(pyrrol-2-ylmethyleneamine)
                                  complexes: A DFT and TDDFT study of the
                                  self-assembly complexes of
                                  bis(pyrrol-2-ylmethyleneamine) ligands
                                  linked by alkyl spacers with Cu(II)  . . 2099--2108
                Xiudan Song and   
              Yongfang Zhao and   
              Pingxia Zhang and   
                   Guohua Zhang   Theoretical study on structures and
                                  vibrational spectra of M$^+$(H$_2$O)Ar
                                  (M $=$ Cu, Ag, Au) . . . . . . . . . . . 2109--2116
                Ying-Yu Niu and   
                  Rong Wang and   
               Ming-Hui Qiu and   
                   Jun-Ling Xiu   Multiphoton association reaction He +
                                  H$^+$ $\rightarrow$ HeH$^+$ steered by
                                  ultra-short laser pulse  . . . . . . . . 2117--2122
                Hasan Tanak and   
             Ay\csen A\ugar and   
                    Metin Yavuz   Combined experimental and computational
                                  modeling studies on
                                  4-[(2-hydroxy-3-methylbenzylidene)
                                  amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one  2123--2136
        Renan Borsoi Campos and   
            Fernando Wypych and   
     Harley Paiva Martins Filho   Theoretical estimates of the IR spectrum
                                  of formamide intercalated into kaolinite 2137--2148
              Rezan Erdogan and   
                      Isik Onal   An ONIOM and DFT study of water and
                                  ammonia adsorption on anatase TiO$_2$
                                  (001) cluster  . . . . . . . . . . . . . 2149--2159
               P. K. Shukla and   
                   N. Kumar and   
                   P. C. Mishra   Hydrogen atom abstraction reactions of
                                  the sugar moiety of
                                  2$^\prime$-deoxyguanosine with an OH
                                  radical: a quantum chemical study  . . . 2160--2169

International Journal of Quantum Chemistry
Volume 111, Number 10, August 15, 2011

                De-Heng Shi and   
                    Hui Liu and   
             Jin-Ping Zhang and   
               Jin-Feng Sun and   
                Yu-Fang Liu and   
                    Zun-Lue Zhu   Spectroscopic investigations on
                                  BH$^+$(X$^2\Sigma^+$) ion using MRCI
                                  method and correlation-consistent
                                  sextuple basis set augmented with
                                  diffuse functions  . . . . . . . . . . . 2171--2179
                 Lulu Huang and   
                      Lou Massa   Kernel energy method applied to an
                                  energetic nitrate ester  . . . . . . . . 2180--2186
               Jing-Bo Wang and   
                 Jian-Yi Ma and   
                  Xiang-Yuan Li   Molecular orientations at interfaces by
                                  extended polarizable continuum model . . 2187--2195
            Anatoliy V. Luzanov   Quantum fidelity for analyzing atoms and
                                  fragments in molecule: Application to
                                  similarity, chirality, and aromaticity   2196--2220
                James D. Talman   Multipole expansions of orbital products
                                  about an intermediate center . . . . . . 2221--2227
                 Zubeyir Cinkir   Generalized Foster's identities  . . . . 2228--2233
                      Qi Qi and   
                Yongquan Ha and   
                    Yueming Sun   Structural and solvent effects on the
                                  spectroscopic properties of 1,
                                  8-naphthalimide derivatives: a density
                                  functional study . . . . . . . . . . . . 2234--2241
                   Henk M. Buck   A model investigation of ab initio
                                  geometries for identity and nonidentity
                                  substitution with three-center four- and
                                  three-electron transition states . . . . 2242--2250
                  H. Hirate and   
                   H. Sawai and   
                  H. Yukawa and   
                    M. Morinaga   Role of O H bonding in catalytic
                                  activity of Nb$_2$ O$_5$ during the
                                  course of dehydrogenation of MgH$_2$ . . 2251--2257
               Bao-Zhu Yang and   
                   Xin Zhou and   
                    Tao Liu and   
                Fu-Quan Bai and   
                Hong-Xing Zhang   Ab initio and DFT study of the
                                  electronic structures and spectroscopic
                                  properties of pyrene ligands and their
                                  cyclometalated complexes . . . . . . . . 2258--2267
              Pranab Sarkar and   
                   Basir Ahamed   The Fourier grid Hamiltonian method for
                                  calculating vibrational energy levels of
                                  triatomic molecules  . . . . . . . . . . 2268--2274
     Siriporn Jungsuttiwong and   
           Jarun Lomratsiri and   
               Jumras Limtrakul   Characterization of acidity in [B],
                                  [Al], and [Ga] isomorphously substituted
                                  ZSM-5: Embedded DFT/UFF approach . . . . 2275--2282
   P. Sánchez-Moreno and   
               J. J. Omiste and   
                   J. S. Dehesa   Entropic functionals of Laguerre
                                  polynomials and complexity properties of
                                  the half-line Coulomb potential  . . . . 2283--2294
                  Yafei Dai and   
           Sugata Chowdhury and   
        Estela Blaisten-Barojas   Density functional theory study of the
                                  structure and energetics of negatively
                                  charged oligopyrroles  . . . . . . . . . 2295--2305
                 Xiu Hui Lu and   
                    Xin Che and   
               Jun Feng Han and   
                  Le Yi Shi and   
                  Zhen Xia Lian   Theoretical study of mechanism of
                                  extraction reaction between silylene
                                  carbene and its derivatives and ethylene
                                  oxide  . . . . . . . . . . . . . . . . . 2306--2310
             Huisheng Huang and   
              Tonglai Zhang and   
              Jianguo Zhang and   
                   Liqiong Wang   A screened hybrid density functional
                                  study on energetic complexes: Metal
                                  carbohydrazide nitrates  . . . . . . . . 2311--2316
      Anbarasan Kalaiselvan and   
       Kaliappan Muthukumar and   
  Dhurairajan Senthilnathan and   
            Pascale Maldivi and   
     Ponnambalam Venuvanalingam   Half rotations leading to retention of
                                  stereochemistry in epoxide ring opening
                                  by selenocyanate ion: Insights from DFT
                                  modeling . . . . . . . . . . . . . . . . 2317--2323
                          Vikas   Attosecond quantum fluid dynamics of
                                  H$_2$ molecule in a strong
                                  time-dependent magnetic field  . . . . . 2324--2331
                  Peng Lian and   
               Wei-Peng Lai and   
               Bo-Zhou Wang and   
               Zhong-Xue Ge and   
                 Yong-Qiang Xue   A density functional theory study on
                                  diazotization and nitration of
                                  3,5-diamino-1,2,4-triazole . . . . . . . 2332--2339
Natarajan Sathiyamoorthy Venkataramanan and   
        Ambigapathy Suvitha and   
               Hitoshi Nejo and   
           Hiroshi Mizuseki and   
              Yoshiyuki Kawazoe   Electronic structures and spectra of
                                  symmetric meso-substituted porphyrin:
                                  DFT and TDDFT--PCM investigations  . . . 2340--2351
                 Junming Lu and   
                   Bo Zhang and   
              Qingming Deng and   
                 Jinan Wang and   
                Yunxiang Lu and   
                   Weiliang Zhu   The nature and magnitude of specific
                                  halogen bonds between
                                  iodo-perfluorobenzene and heterocyclic
                                  systems  . . . . . . . . . . . . . . . . 2352--2358
                  Ning Ding and   
                  Shi-Guo Zhang   Gas-phase reaction mechanism of Pd$^+$
                                  with CH$_3$ CHO: a density functional
                                  theoretical study  . . . . . . . . . . . 2359--2365
                 Yue-Jie Ai and   
              Gang-Long Cui and   
                   Qiu Fang and   
               Wei-Hai Fang and   
                         Yi Luo   Exploring concerted effects of base
                                  pairing and stacking on the
                                  excited-state nature of DNA
                                  oligonucleotides by DFT and TD--DFT
                                  studies  . . . . . . . . . . . . . . . . 2366--2377
            Slawomir Berski and   
               Zdzislaw Latajka   A mechanism of the 1,3-dipolar
                                  cycloaddition between the hydrogen
                                  nitryl HNO$_2$ and acetylene HCCH: The
                                  electron localization function study on
                                  evolution of the chemical bonds  . . . . 2378--2389
                      A. Grassi   A relationship between atomic
                                  correlation energy of neutral atoms and
                                  generalized entropy  . . . . . . . . . . 2390--2397
      Aleksander P. Mazurek and   
          Nina Sadlej-Sosnowska   Is fullerene C$_{60}$ large enough to
                                  host an aromatic molecule? . . . . . . . 2398--2405
              Yin-Feng Wang and   
                    Yi Wang and   
                  Zhi-Ru Li and   
                    Zhuo Li and   
              Hong-Liang Xu and   
                 Chia-Chung Sun   The lithium-orientation effect on the
                                  hyperpolarizability in the short
                                  zigzag-edged monolithiated aza-Möbius
                                  graphene ribbon $[2,7]$ isomers  . . . . 2406--2415
                 Lu-Jie Cao and   
                 Hong-Qi Ai and   
              Li-Ming Zheng and   
                 Su-Na Wang and   
              Mei-Juan Zhou and   
                Ji-Feng Liu and   
                    Chong Zhang   Theoretical study on the interaction of
                                  neutral and charged Ti$_n$ $(n = 1{\rm
                                  --}7)$ clusters with one oxygen molecule 2416--2427
                Shuang Zhao and   
                 Yunlai Ren and   
                  Yunli Ren and   
                Jianji Wang and   
                    Weiping Yin   Density functional study of Ag$_n$ Pd
                                  and Ag$_n$ PdH clusters  . . . . . . . . 2428--2435
            Arvids Stashans and   
                  Gaston Chamba   A new insight on the role of Mg in
                                  calcite  . . . . . . . . . . . . . . . . 2436--2443
              A. S. Shalabi and   
               S. Abdel Aal and   
          W. S. Abdel Halim and   
                  M. S. Ghonaim   Spin quenching of transition metals
                                  deposited on MgO insulator and CdO
                                  semiconductor density functional
                                  calculations . . . . . . . . . . . . . . 2444--2453
              Jun-Hua Zheng and   
               Hong-Wei Tan and   
                  Guang-Ju Chen   Theoretical study on the mechanism of
                                  the DNA repair protein Fpg . . . . . . . 2454--2463
     Goncagül Serdaro\uglu   A DFT study of determination of the
                                  reactive sites of the acetylcholine and
                                  its agonists: In the gas phase and
                                  dielectric medium  . . . . . . . . . . . 2464--2475

International Journal of Quantum Chemistry
Volume 111, Number 11, September, 2011

   Andrei L. Tchougréeff   Introduction . . . . . . . . . . . . . . 2477--2477
                 A. V. Nikolaev   Expansion of the $\pi$-molecular
                                  orbitals of the C$_{60}$ fullerene in
                                  spherical harmonics  . . . . . . . . . . 2478--2481
              L. V. Yakushevich   DNA structure and dynamics: Potential of
                                  interactions between two complementary
                                  DNA bases  . . . . . . . . . . . . . . . 2482--2489
Andrei L. Tchougréeff and   
            Richard Dronskowski   Crystal and electronic structure of the
                                  room temperature organometallic
                                  ferrimagnet V(TCNE)$_2$. Analysis of
                                  numerical DoS and magnetic properties as
                                  related to orbital and spin-Hamiltonian
                                  models . . . . . . . . . . . . . . . . . 2490--2509
           Vladimir I. Pupyshev   Electronic states of hydrogen atom in
                                  tetrahedral and similar polyhedral
                                  cavities . . . . . . . . . . . . . . . . 2510--2518
    Nadezhda M. Vitkovskaya and   
        Elena Yu. Larionova and   
       Vladimir B. Kobychev and   
          Natalia V. Kaempf and   
              Boris A. Trofimov   Methanol vinylation mechanism in the
                                  KOH/DMSO/CH$_3$ OH/C$_2$ H$_2$ system    2519--2524
            Olga Makshakova and   
             Denis Chachkov and   
                 Elena Ermakova   Geometry and vibrational frequencies of
                                  the helical polypeptide complexes with
                                  ligand molecules . . . . . . . . . . . . 2525--2539
  Irina Smailovna Irgibaeva and   
          Nikolay Barashkov and   
           Anuar Aldongarov and   
               Artur Mantel and   
               Irina Barashkova   Modeling of plastic scintillation
                                  composition of poly(methyl
                                  methacrylate)--naphthalene--POPOP  . . . 2540--2544
             Alexander V. Mitin   Lagrange-type iterative methods for
                                  calculation of extreme eigenvalues of
                                  generalized eigenvalue problem with
                                  large symmetric matrices . . . . . . . . 2545--2554
             Alexander V. Mitin   Effect of amino acid polarization in
                                  force field biomolecular calculations    2555--2559
             Alexander V. Mitin   Ab initio calculations of weakly bonded
                                  He$_2$ and Be$_2$ molecules by MRCI
                                  method with pseudo-natural molecular
                                  orbitals . . . . . . . . . . . . . . . . 2560--2567
                 V. D. Ignatiev   How to solve the problem of dynamical
                                  correlation of electrons in the ground
                                  state helium atom? . . . . . . . . . . . 2568--2574
              A. A. Ysupova and   
               A. G. Shamov and   
             R. T. Ahmetova and   
            V. A. Pervushin and   
                A. I. Hatsrinov   Titanium tetrachloride as electrophilic
                                  activator in the technology of inorganic
                                  polysulfides . . . . . . . . . . . . . . 2575--2578
             Serge N. Zagoulaev   Magnetic neutron scattering anti-Bragg
                                  solution . . . . . . . . . . . . . . . . 2579--2591
             Mikhail Pavlov and   
              Alexander Ermilov   The electronic terms of the
                                  finite-length nanotubes, generated by
                                  edge states: A CASSCF study  . . . . . . 2592--2601
            I. V. Abarenkov and   
                M. A. Boyko and   
                   P. V. Sushko   Embedding and atomic orbitals
                                  hybridization  . . . . . . . . . . . . . 2602--2619
        Nicolai Khokhriakov and   
               Vladimir Kodolov   Influence of hydroxyfullerene on the
                                  structure of water . . . . . . . . . . . 2620--2624
       Alexei V. Arbuznikov and   
                   Martin Kaupp   Advances in local hybrid
                                  exchange-correlation functionals: from
                                  thermochemistry to magnetic-resonance
                                  parameters and hyperpolarizabilities . . 2625--2638
               V. N. Solkan and   
               G. M. Zhidomirov   Post-Hartree--Fock (MP2 and MP4) study
                                  on decomposition of nitrous oxide on the
                                  nonframework AlO(+) site in ZSM-5
                                  zeolite  . . . . . . . . . . . . . . . . 2639--2648
      Alexandra Y. Freidzon and   
 Alexander A. Bagatur'yants and   
          Evgeny N. Ushakov and   
           Sergey P. Gromov and   
             Michael V. Alfimov   Ab initio study of the structure,
                                  spectral, ionochromic, and fluorochromic
                                  properties of benzoazacrown-containing
                                  dyes as potential optical molecular
                                  sensors  . . . . . . . . . . . . . . . . 2649--2662
        Roman V. Tsyshevsky and   
      Guzel G. Garifzianova and   
            Ilia V. Aristov and   
        Alexander G. Shamov and   
       Grigorii M. Khrapkovskii   Theoretical study of ethene
                                  hydrogenation reaction on Ir$_4$
                                  tetrahedral cluster  . . . . . . . . . . 2663--2670
                S. P. Dolin and   
                A. A. Levin and   
          T. Yu. Mikhailova and   
                M. V. Solin and   
                   N. V. Zinova   Quantum-chemical modeling of squaric
                                  acid ferroelectric behavior  . . . . . . 2671--2676
        Marina Yu. Balakina and   
               Olga D. Fominykh   The quantum-chemical study of organic
                                  octupolar chromophore
                                  triaminotrinitrobenzene and the dimer:
                                  Topological analysis and nonlinear
                                  optical characteristics  . . . . . . . . 2677--2687
           Yu. V. Fedoseeva and   
            L. G. Bulusheva and   
              A. V. Okotrub and   
               I. P. Asanov and   
             S. I. Troyanov and   
                  D. V. Vyalikh   Electronic structure of the chlorinated
                                  fullerene C$_{60}$ Cl$_{30}$ studied by
                                  quantum chemical modeling of X-ray
                                  absorption spectra . . . . . . . . . . . 2688--2695
        Lyubov G. Bulusheva and   
        Olga V. Sedelnikova and   
           Alexander V. Okotrub   Substitutional sites of nitrogen atoms
                                  in carbon nanotubes and their influence
                                  on field-emission characteristics  . . . 2696--2704
             Vladimir Buzko and   
                Igor Sukhno and   
            Alexey Polushin and   
                  Denis Kashaev   DFT study of ceric subgroup Ln(H$_2$
                                  O)$_9^{3+}$ aqua ions  . . . . . . . . . 2705--2711
           Zden\vek Slanina and   
         Filip Uhlík and   
              Shyi-Long Lee and   
           Ludwik Adamowicz and   
            Takeshi Akasaka and   
                 Shigeru Nagase   Computed stabilities in metallofullerene
                                  series: Al@C$_{82}$, Sc@C$_{82}$,
                                  Y@C$_{82}$, and La@C$_{82}$  . . . . . . 2712--2718
           Vladimir I. Pupyshev   Nikolai F. Stepanov: Half-a-century
                                  passion for quantum chemistry  . . . . . 2719--2725

International Journal of Quantum Chemistry
Volume 111, Number 12, October, 2011

               Ralph G. Pearson   A new property of atom energies  . . . . 2727--2731
                 C. Caetano and   
            J. L. Reis, Jr. and   
                  J. Amorim and   
               M. Ruv Lemes and   
               A. Dal Pino, Jr.   Using neural networks to solve nonlinear
                                  differential equations in atomic and
                                  molecular physics  . . . . . . . . . . . 2732--2740
           Subhankar Sardar and   
            Amit Kumar Paul and   
               Rahul Sharma and   
              Satrajit Adhikari   A ``classical'' trajectory driven
                                  nuclear dynamics by a parallelized
                                  quantum-classical approach to a
                                  realistic model Hamiltonian of benzene
                                  radical cation . . . . . . . . . . . . . 2741--2759
                  Zhibin Du and   
                        Bo Zhou   On Randi\'c indices of trees, unicyclic
                                  graphs, and bicyclic graphs  . . . . . . 2760--2770
               M. Monajjemi and   
                M. Khosravi and   
             B. Honarparvar and   
                   F. Mollaamin   Substituent and solvent effects on the
                                  structural bioactivity and anticancer
                                  characteristic of catechin as a
                                  bioactive constituent of green tea . . . 2771--2777
                Yan-Li Ding and   
                 Ji-Rong Mu and   
              Chun-Hui Wang and   
                 Zhong-Zhi Yang   Insight into Markovnikov
                                  regioselectivity rule via molecular face
                                  and ABEEM-$\sigma \pi$ theory  . . . . . 2778--2787
         Farnaz Heidarzadeh and   
               Shant Shahbazian   The quantum divided basins: a new class
                                  of quantum subsystems  . . . . . . . . . 2788--2801
             Dulal C. Ghosh and   
                   Nazmul Islam   Determination of some descriptors of the
                                  real world working on the fundamental
                                  identity of the basic concept and the
                                  origin of the electronegativity and the
                                  global hardness of atoms. Part 2:
                                  Computation of the dipole moments of
                                  some heteronuclear diatomics . . . . . . 2802--2810
             Dulal C. Ghosh and   
                   Nazmul Islam   Charge transfer associated with the
                                  physical process of hardness
                                  equalization and the chemical event of
                                  the molecule formation and the dipole
                                  moments  . . . . . . . . . . . . . . . . 2811--2819
            S. A. Alexander and   
                 R. L. Coldwell   Decay rates of select magnetic
                                  quadrupole transitions in helium . . . . 2820--2824
                De-Heng Shi and   
                    Hui Liu and   
             Xiao-Niu Zhang and   
               Jin-Feng Sun and   
                Yu-Fang Liu and   
                    Zun-Lue Zhu   MRCI investigations on dissociation
                                  energy and molecular constants of
                                  BCl(X$^1\Sigma^+$) radical . . . . . . . 2825--2834
                Jia-Feng Yu and   
                   Xiao Sun and   
                    Ji-Hua Wang   A novel $2$D graphical representation of
                                  protein sequence based on individual
                                  amino acid . . . . . . . . . . . . . . . 2835--2843
                  John A. Olson   Atomic term symbols via partitioning
                                  techniques . . . . . . . . . . . . . . . 2844--2850
              Dimitri N. Laikov   Intrinsic minimal atomic basis
                                  representation of molecular electronic
                                  wavefunctions  . . . . . . . . . . . . . 2851--2867
                 Raluca Pop and   
            Mihai Medeleanu and   
               Carol Csunderlik   Theoretical considerations on the
                                  hydrolysis of
                                  2-dichloromethylbenzimidazole  . . . . . 2868--2873
                     Nan Lu and   
                 Shizhen Mi and   
                Dezhan Chen and   
                   Guiqiu Zhang   Theoretical investigation on chiral
                                  cinchona alkaloid salts-catalyzed
                                  asymmetric epoxidation of cyclic enones  2874--2881
   R. Méndez-Fragoso and   
                     E. Ley-Koo   The hydrogen atom in a semi-infinite
                                  space with an elliptical cone boundary   2882--2897
                 De-Man Han and   
              Guo-Liang Dai and   
                   Hao Chen and   
                  Yong Wang and   
               Ai-Guo Zhong and   
               Cai-Ping Lin and   
                       Dan Chen   Theoretical study on the reactions of Nb
                                  and Nb$^+$ with CO$_2$ in gas phase  . . 2898--2909
                Hong-Yi Fan and   
             Hong-Chun Yuan and   
                   Jun-hua Chen   Calculating electron binding energies
                                  for quadratic fermion Hamiltonian by
                                  virtue of the IEO method . . . . . . . . 2910--2913
     Larissa Tunes da Silva and   
José Roberto dos Santos Politi and   
                Ricardo Gargano   Theoretical study of tetrahydrofuran:
                                  Comparative investigation of
                                  spectroscopic and structural properties
                                  between gas and liquid phases  . . . . . 2914--2921
                  Ya-Ru Pan and   
               Yi-Zhen Tang and   
                Jing-Yu Sun and   
                    Hao Sun and   
                 Rong-Shun Wang   The DFT study on mechanisms for NCO with
                                  C$_2$ H$_5$ reaction . . . . . . . . . . 2922--2930
              Damanjit Kaur and   
                    Ruchi Kohli   Hydrogen bond cooperativity in dimers of
                                  hydroxamic acids . . . . . . . . . . . . 2931--2943
           \cSenay Yurdakul and   
               Serdar Bado\uglu   Quantum chemical studies on
                                  prototautomerism of
                                  1H-imidazo[4,5-c]pyridine  . . . . . . . 2944--2959
                  A. Hamdan and   
                       M. Korek   Theoretical study with
                                  vibration--rotation and dipole moment
                                  calculations of quartet states of the
                                  CrCl molecule  . . . . . . . . . . . . . 2960--2965
     Ayrat R. Khamatgalimov and   
            Valeri I. Kovalenko   Electronic structure and stability of
                                  C$_{86}$ fullerene
                                  Isolated-Pentagon-Rule isomers . . . . . 2966--2971
             Ajay Chaudhari and   
   Mahadevappa Naganathappa and   
               M. N. Shinde and   
             A. C. Kumbharkhane   Theoretical investigation of molecular
                                  interactions in dioxane and water using
                                  hydrogen bonding model and density
                                  functional method  . . . . . . . . . . . 2972--2979
            Ciann-Dong Yang and   
                  Hung-Jen Weng   Electronic quantum motions in hydrogen
                                  molecule ion . . . . . . . . . . . . . . 2980--2999
                   Safa Bouazza   Semiempirical hyperfine structure and ab
                                  initio isotope shift predictions in Zr
                                  II . . . . . . . . . . . . . . . . . . . 3000--3007
                A. Nowroozi and   
                   H. Roohi and   
              M. Poorsargol and   
    P. Mohammadzadeh Jahani and   
               H. Hajiabadi and   
                      H. Raissi   NH\dottedbondS and SH\dottedbondN
                                  intramolecular hydrogen bond in
                                  $\beta$-thioaminoacrolein: a quantum
                                  chemical study . . . . . . . . . . . . . 3008--3016
                Dongling Wu and   
                   Dianzeng Jia   Theoretical analysis on the hydrogen
                                  bonding and reactivity that associated
                                  with the proton transfer reaction of
                                  carboxylic acid dimers and their
                                  monosulfur derivatives . . . . . . . . . 3017--3023
                 Xiu Hui Lu and   
                    Xin Che and   
                  Le Yi Shi and   
               Jun Feng Han and   
                  Zhen Xia Lian   Theoretical study of mechanism of
                                  extraction reaction between germylene
                                  carbene and its derivatives and thiirane 3024--3028
                  Yue Zhang and   
              Tianlei Zhang and   
                  Wenliang Wang   Direct dynamics study on mechanism and
                                  kinetics of the biradical self-reaction
                                  of HOO . . . . . . . . . . . . . . . . . 3029--3039
                A. Nowroozi and   
                  H. Raissi and   
               H. Hajiabadi and   
        P. Mohammadzadeh Jahani   Reinvestigation of intramolecular
                                  hydrogen bond in malonaldehyde
                                  derivatives: An ab initio, AIM and NBO
                                  study  . . . . . . . . . . . . . . . . . 3040--3047
               Jun-Xi Liang and   
              Zhi-Yuan Geng and   
                Yong-Cheng Wang   The gas-phase H-abstraction reactions of
                                  CCl$_3$ H with CX$^1$ X$^{2\cdot-}$
                                  (X$^1$ X$^2$ = HF, HCl, HBr, HI, FF,
                                  ClCl, BrBr, and II), a DFT study . . . . 3048--3056
      Mohammad Solimannejad and   
           Shokofeh Massahi and   
                   Ibon Alkorta   Glyoxal oligomers: a computational study 3057--3069
                 Xiaoyan Li and   
              Lingpeng Meng and   
                 Yanli Zeng and   
              Xueying Zhang and   
                   Shijun Zheng   Theoretical study on two types of weak
                                  interactions between
                                  methylenecyclopropane and XY (X, Y $=$
                                  H, F, Cl, and Br)  . . . . . . . . . . . 3070--3079
        Sol M. Mejía and   
             Juan F. Orrego and   
            Juan F. Espinal and   
        Patricio Fuentealba and   
         Fanor Mondragón   Exploration of the (ethanol)$_4$--water
                                  heteropentamers potential energy surface
                                  by simulated annealing and Ab initio
                                  molecular dynamics . . . . . . . . . . . 3080--3096
               Mauricio Barrera   Study of the orbital hardness and the
                                  Kohn--Sham radius on single monoatomic
                                  anions . . . . . . . . . . . . . . . . . 3097--3111
 Namik Özdemiìr and   
         Biìlge Eren and   
Muharrem Diìnçer and   
         Yunus Bekdemiìr   Quantum-chemical, IR, NMR, and X-ray
                                  diffraction studies on
                                  2-(4-chlorophenyl)-1-methyl-1H-benzo[d]imidazole 3112--3124
            Mingqiang Huang and   
                Zhenya Wang and   
                 Liqing Hao and   
                   Weijun Zhang   Theoretical investigation on the
                                  mechanism and kinetics of OH radical
                                  with ethylbenzene  . . . . . . . . . . . 3125--3134
                          Vikas   Effective potential energy curves of
                                  H$_2$ molecule evolving in a strong
                                  time-dependent magnetic field  . . . . . 3135--3150
             Ngoc Ha Nguyen and   
                    Minh Cam Le   Theoretical study of the interaction
                                  between C$_2$ H$_5$ OH and mordenite
                                  zeolite by periodic density functional
                                  theory method  . . . . . . . . . . . . . 3151--3166
                 Shuhong Xu and   
               Chunlei Wang and   
                     Yiping Cui   Bonding characters of M-Cd$_4$Te$_4$ and
                                  M-Cd$_3$Te$_3$ (M $=$ Cr, Cu, Ag, Al,
                                  Cd, and Zn) clusters . . . . . . . . . . 3167--3173
              Hong-Liang Xu and   
             Fang-Fang Wang and   
                   Wei Chen and   
                   Guang-Tao Yu   The complexant shape effect on first
                                  (hyper)polarizability of alkalides
                                  Li$^+$ (NH$_2$ CH$_3$)$_4$ M$^-$ (M $=$
                                  Li, Na, and K) . . . . . . . . . . . . . 3174--3183
          Mehdi D. Esrafili and   
           Javad Beheshtian and   
             Nasser L. Hadipour   Computational study on the
                                  characteristics of the interaction in
                                  linear urea clusters . . . . . . . . . . 3184--3195
      Mohammad Solimannejad and   
                 Steve Scheiner   Unconventional H-bonds: SH\dottedbondN
                                  interaction  . . . . . . . . . . . . . . 3196--3200
   Faustino Aguilera Granja and   
              Reinaldo Pis Diez   A density functional study of the
                                  interaction of dihydrogen with Mo$_N$
                                  clusters $(N = 2{\rm }8)$. Adsorption
                                  and dissociation of H$_2$ and cluster
                                  reconstruction after desorption  . . . . 3201--3211
                    Shuo Li and   
                J. R. Fried and   
               Jeremy Sauer and   
             John Colebrook and   
               Douglas S. Dudis   Computational chemistry and molecular
                                  simulations of phosphoric acid . . . . . 3212--3229
               Yoichi Yamaguchi   Transport properties of
                                  two-dimensionally fused zinc porphyrins
                                  from linear-response approach  . . . . . 3230--3238
                   P. Deepa and   
             P. Kolandaivel and   
                K. Senthilkumar   Structural properties and the effect of
                                  2,6-diaminoanthraquinone on $G$-tetrad,
                                  non-$G$-tetrads, and mixed tetrads --- a
                                  density functional theory study  . . . . 3239--3250
                      Lou Massa   Book Review  . . . . . . . . . . . . . . 3251--3251
             Milan Randi\'c and   
           Alexandru T. Balaban   Erratum: Ring signatures for benzenoids
                                  with up to seven rings, Part 1:
                                  Catacondensed systems  . . . . . . . . . 3252--3253

International Journal of Quantum Chemistry
Volume 111, Number 13, November 5, 2011

                  Mike Robb and   
               Per Siegbahn and   
                   Roland Lindh   Foreword . . . . . . . . . . . . . . . . 3255--3255
               Per Siegbahn and   
                   Roland Lindh   Björn O. Roos: 1937--2010. Mentor,
                                  colleague, innovator . . . . . . . . . . 3256--3259
              Pekka Pyykkö   Björn Olof Roos (1937--2010)  . . . . . . 3260--3260
         Manuela Merchán   In remembrance of Dr. Luis Serrano-Andrés 3261--3262
                 Isaiah Shavitt   Perspective: Björn Roos and direct
                                  configuration interaction  . . . . . . . 3263--3266
                    Jeppe Olsen   The CASSCF method: a perspective and
                                  commentary . . . . . . . . . . . . . . . 3267--3272
                    Peter Pulay   A perspective on the CASPT2 method . . . 3273--3279
             Mark S. Gordon and   
                Luke Roskop and   
               Ajitha Devarajan   Perspective on ``The restricted active
                                  space self-consistent-field method,
                                  implemented with a split-graph unitary
                                  group approach'' . . . . . . . . . . . . 3280--3283
     Luis Serrano-Andrés   Organic spectroscopy under Björn O. Roos  3284--3290
                    K. Pierloot   Transition metals compounds: Outstanding
                                  challenges for multiconfigurational
                                  methods  . . . . . . . . . . . . . . . . 3291--3301
                Laura Gagliardi   The study of actinide chemistry with
                                  multiconfigurational quantum chemical
                                  methods  . . . . . . . . . . . . . . . . 3302--3306
       Jaroslaw J. Szymczak and   
             Mario Barbatti and   
                   Hans Lischka   Influence of the active space on CASSCF
                                  nonadiabatic dynamics simulations  . . . 3307--3315
José A. Gámez and   
 Luis Serrano-andrés and   
     Manuel Yáñez   Two- and three-state conical
                                  intersections in the electron capture
                                  dissociation of disulfides: The
                                  importance of multireference
                                  calculations . . . . . . . . . . . . . . 3316--3323
              Natalie Gilka and   
         Jan Philip Solovej and   
                Peter R. Taylor   Behavior of the Hartree--Fock energy at
                                  short internuclear distances . . . . . . 3324--3328
            Valera Veryazov and   
    Per Åke Malmqvist and   
             Björn O. Roos   How to select active space for
                                  multiconfigurational quantum chemistry?  3329--3338
          Federico Melaccio and   
           Massimo Olivucci and   
               Roland Lindh and   
           Nicolas Ferré   Unique QM/MM potential energy surface
                                  exploration using microiterations  . . . 3339--3346
        Cleanthes A. Nicolaides   State- and property-specific quantum
                                  chemistry: Basic characteristics, and
                                  sample applications to atomic,
                                  molecular, and metallic ground and
                                  excited states of beryllium  . . . . . . 3347--3361
       Antonio Carlos Borin and   
        João Paulo Gobbo   Electronic structure of the ground and
                                  low-lying electronic states of MoB and
                                  MoB$^+$  . . . . . . . . . . . . . . . . 3362--3370
              Shu-Feng Chen and   
                   Ling Yue and   
                 Ya-Jun Liu and   
                   Roland Lindh   Multireference theoretical studies on
                                  the solvent effect of firefly multicolor
                                  bioluminescence  . . . . . . . . . . . . 3371--3377
               Xiaotong Dou and   
                Huixian Han and   
               Gaohong Zhai and   
                   Bingbing Suo   Potential energy curves and
                                  interpretation of electronic spectrum of
                                  the yttrium nitride  . . . . . . . . . . 3378--3384
              Coen De Graaf and   
                   Carmen Sousa   On the role of the metal-to-ligand
                                  charge transfer states in the
                                  light-induced spin crossover in
                                  Fe$^{II}$ (bpy)$_3$  . . . . . . . . . . 3385--3393
              Daniel Kinzel and   
Jesús González-Vázquez and   
        Leticia González   The role of $\pi \sigma^*$ states in the
                                  photochemistry of the chiral
                                  fluoroethylene derivative
                                  (4-methylcyclohexylidene)fluoromethane   3394--3404
            Yannick Mercier and   
                    Mar Reguero   Comparison of the deactivation mechanism
                                  of 5-fluorouracil with that of its
                                  parent system, uracil: The need of the
                                  use of the MS-CASPT2 method  . . . . . . 3405--3415
      Gian Luigi Bendazzoli and   
        Stefano Evangelisti and   
                 Antonio Monari   Full-configuration-interaction study of
                                  the metal-insulator transition in a
                                  model system: H$_n$ linear chains n =4,
                                  6,\ldots, 16 . . . . . . . . . . . . . . 3416--3423
                   Sven Larsson   Applications of CASSCF . . . . . . . . . 3424--3430
Remedios González-Luque and   
Gloria Olaso-González and   
     Manuela Merchán and   
              Pedro B. Coto and   
 Luis Serrano-Andrés and   
                Marco Garavelli   On the role of the triplet state in the
                                  cis /trans isomerization of rhodopsin:
                                  A CASPT2//CASSCF study of a model
                                  chromophore  . . . . . . . . . . . . . . 3431--3437
Martina \vCukovi\vcová and   
            Jozef Federi\vc and   
       Ivan \vCernu\vsák   Alkali metal borides MeB (Me $=$ Li, Na,
                                  K, Rb, Cs, Fr): CASPT2 calculations  . . 3438--3451

International Journal of Quantum Chemistry
Volume 111, Number 14, November 15, 2011

  José Luis Palacios and   
       José Miguel Renom   Another look at the degree-Kirchhoff
                                  index  . . . . . . . . . . . . . . . . . 3453--3455
             Nnabuk O. Eddy and   
                Benedict I. Ita   Experimental and theoretical studies on
                                  the inhibition potentials of some
                                  derivatives of cyclopenta-1,3-diene for
                                  the corrosion of mild steel in HCl
                                  solutions  . . . . . . . . . . . . . . . 3456--3474
              Mohamad Toutounji   What happens when translational energy
                                  levels are quantized?  . . . . . . . . . 3475--3481
                 R. Shankar and   
             P. Kolandaivel and   
                K. Senthilkumar   A theoretical study on decomposition and
                                  rearrangement reaction mechanism of
                                  trichloroacetyl chloride (CCl$_3$ COCl)  3482--3496
             Robin P. Sagar and   
         Humberto G. Laguna and   
            Nicolais L. Guevara   Electron pair density information
                                  measures in atomic systems . . . . . . . 3497--3504
            Mehdi Yoosefian and   
              Heidar Raissi and   
           Emad Saleh Nadim and   
            Farzaneh Farzad and   
             Mustapha Fazli and   
            Elham Karimzade and   
               Alireza Nowroozi   Substituent effect on structure,
                                  electron density, and intramolecular
                                  hydrogen bonding in nitroso-oxime
                                  methane  . . . . . . . . . . . . . . . . 3505--3516
          Giorgina Corongiu and   
                Enrico Clementi   Energy and density analysis on the H$_2$
                                  molecule from the united atom to
                                  dissociation: The $\Sigma$, $\Pi$,
                                  $\Delta$, $\varphi$, and $\Gamma$
                                  manifolds  . . . . . . . . . . . . . . . 3517--3540
                     Liguo Kong   Extension of the cumulant definition for
                                  low particle number systems  . . . . . . 3541--3547
          Kazuhide Ichikawa and   
                 Yuji Ikeda and   
            Ayumu Wagatsuma and   
            Kouhei Watanabe and   
              Pawe\l Szarek and   
              Akitomo Tachibana   Theoretical study of hydrogenated
                                  tetrahedral aluminum clusters  . . . . . 3548--3555
               Nazmul Islam and   
                 Dulal C. Ghosh   A new radial dependent electrostatic
                                  algorithm for the evaluation of the
                                  electrophilicity indices of the atoms    3556--3564
                    Y. Wang and   
                S. L. Shang and   
                 L. Q. Chen and   
                      Z. K. Liu   Magnetic excitation and thermodynamics
                                  of BaFe$_2$ As$_2$ . . . . . . . . . . . 3565--3570
                  Peng Lian and   
               Wei-Peng Lai and   
              Hua-Qiang Cai and   
                Shaojun Qiu and   
               Bo-Zhou Wang and   
                    Jian Lv and   
                 Yong-Qiang Xue   Theoretical study on the solvent effect
                                  of the nitrosyl cation (NO$^+$)
                                  generating reaction  . . . . . . . . . . 3571--3577
                   Hua Dong and   
               Bo-Zhen Chen and   
             Ming-Bao Huang and   
                   Hai-Bo Chang   O-loss photodissociation of the OCS$^+$
                                  ion in the low-lying electronic states
                                  studied using multiconfiguration
                                  second-order perturbation theory . . . . 3578--3587
            M. G. Marmorino and   
              Kayleigh Cassella   Bounds to electronic expectation values
                                  for atomic and molecular systems . . . . 3588--3596
           Neetik Mukherjee and   
           Ranjit K. Pathak and   
            Kamal Bhattacharyya   Near-exact supersymmetric partner
                                  potentials: Construction and
                                  exploitation . . . . . . . . . . . . . . 3597--3607
          Sadegh Salehzadeh and   
              Yasin Gholiee and   
                    Mehdi Bayat   Prediction of microscopic protonation
                                  constants of polybasic molecules via
                                  computational methods: a complete
                                  microequilibrium analysis of spermine    3608--3615
Yad\.Igar Gülseven Sidir and   
                \.Isa Sidir and   
               Erol Ta\csal and   
         Cem\.Il Ö\ugretir   A theoretical study on electronic
                                  structure and structure--activity
                                  properties of novel drug precursor
                                  6-acylbenzothiazolon derivatives . . . . 3616--3629
         Alexander V. Mitin and   
           James D. Kubicki and   
           Kenneth M. Merz, Jr.   Electronic structure, chemical bonding,
                                  and oxidation numbers of first-row
                                  transition metals in [MePIm$_2$]
                                  complexes and their cations  . . . . . . 3630--3642
                Jianyong He and   
              Zhengwen Long and   
                  Jian Jing and   
                Jin-Sheng Zhang   Theoretical study on the mechanisms of
                                  the nucleophilic substitution reactions
                                  of hydrosulfide ion and halomethanes . . 3643--3653
            Ba\csak Ko\csar and   
   Çi\ugdem Albayrak and   
     Mustafa Odaba\cso\uglu and   
Orhan Büyükgüngör   Theoretical and experimental studies on
                                  electronic structure, cocrystallization,
                                  and intramolecular proton transfer of
                                  two tautomers:
                                  (E)-2-[2-(hydroxymethyl)phenylimino]methyl-5-methoxyphenol and (Z)-6-[2-(hydroxymethyl)phenylamino] methylene-3-methoxy-cyclohexa-2, 4-dienone 3654--3663
                 Xiu Hui Lu and   
            Ping Ping Xiang and   
              Zhen Xia Lian and   
                   Yong Qing Li   Theoretical study of mechanism of
                                  cycloaddition reaction between
                                  dimethyl-silylene carbene
                                  [(CH$_3$)$_2$Si\doublebondC:] and
                                  formaldehyde . . . . . . . . . . . . . . 3664--3672
          Mikhayl F. Budyka and   
                 Ilia V. Oshkin   Comparative semiempirical and DFT study
                                  of styrylnaphthalenes and
                                  styrylquinolines and their
                                  photocyclization products  . . . . . . . 3673--3680
               M. E. Castro and   
       C. Muñoz-Caro and   
                 A. Niño   Analysis of the nitrile and methyl
                                  torsional vibrations of $n$-propyl
                                  cyanide in its S$_0$ electronic state    3681--3694
         C. N. Ramachandran and   
                Eli Ruckenstein   Encapsulation of the interstellar
                                  abundant H$_3^+$ in a C$_{60}$ fullerene 3695--3700
            Liliana Mammino and   
             Mwadham M. Kabanda   Interplay of intramolecular hydrogen
                                  bonds, OH orientations, and symmetry
                                  factors in the stabilization of
                                  polyhydroxybenzenes  . . . . . . . . . . 3701--3716
                Hossein Tavakol   Kinetic and thermodynamic study of
                                  inter- and intramolecular proton
                                  transfer in $N^\prime$-acetyl
                                  formohydrazide tautomers . . . . . . . . 3717--3724
                 Yanli Zeng and   
              Xueying Zhang and   
                 Xiaoyan Li and   
               Shijun Zheng and   
                  Lingpeng Meng   Ab initio and AIM studies on typical
                                  $\pi$-type and pseudo-$\pi$-type halogen
                                  bonds: Comparison with hydrogen bonds    3725--3740
           A. David Stephen and   
                 M. Revathi and   
              S. N. Asthana and   
            Rajesh B. Pawar and   
                  P. Kumaradhas   Probing the weakest bond and the
                                  cleavage of $p$-chlorobenzaldehyde
                                  diperoxide energetic molecule via
                                  quantum chemical calculations and
                                  theoretical charge density analysis  . . 3741--3754
             Byung Jin Mhin and   
                Hyun-Il Seo and   
                 Seung-Joon Kim   Theoretical investigation on the IR
                                  spectra of four-membered silicon oxide
                                  ring . . . . . . . . . . . . . . . . . . 3755--3760
                 Shulin Gao and   
                     Wei Wu and   
                      Yirong Mo   Steric and electronic effects on the
                                  heterolytic H$_2$-splitting by
                                  phosphine-boranes R$_3$ B/PR$^\prime_3$
                                  (R = C$_6$F$_5$, Ph; R$^\prime$ =
                                  C$_6$H$_2$Me$_3$, t Bu, Ph, C$_6$F$_5$,
                                  Me, H): a computational study  . . . . . 3761--3775
                 V. C. Mota and   
       P. J. S. B. Caridade and   
              A. J. C. Varandas   Toward the modeling of the NO$_2$
                                  ($^2$A$^{\prime\prime}$) manifold  . . . 3776--3785
                  Julong Wu and   
               Zhicheng Sun and   
                 Xiaojun Li and   
                    Bing Ma and   
              Maosheng Tian and   
                     Shirong Li   Theoretical study on the smallest
                                  endohedral metallofullerenes:
                                  TM@C$_{20}$ (TM $=$ Ce and Gd) . . . . . 3786--3792
             N. S. Mosyagin and   
               A. N. Petrov and   
                    A. V. Titov   The effect of the iterative triple and
                                  quadruple cluster amplitudes on the
                                  adiabatic potential curve in the coupled
                                  cluster calculations of the ground
                                  electronic state of the Yb dimer . . . . 3793--3798
             Enrico Benassi and   
                Peter S. Sherin   Theoretical study of solvent influence
                                  on the electronic absorption and
                                  emission spectra of kynurenine . . . . . 3799--3804
                Zhi-Ming Li and   
                  Quan-Rui Wang   A density functional theory study on the
                                  Diels--Alder reactions with vinylallenes
                                  as dienes  . . . . . . . . . . . . . . . 3805--3815
            Priyadarshi Satpati   Possibility of proton passage through
                                  all metal aromatic Al$_4^{2-}$ ring in
                                  HAl$_4^-$  . . . . . . . . . . . . . . . 3816--3820
             Abhijit Chatterjee   Excited state reactivity index theory
                                  application for small moieties . . . . . 3821--3830
           A. Blanca-Romero and   
                M. Berrondo and   
              J. F. Rivas-Silva   Kondo-like resonance in ZnO:Eu . . . . . 3831--3840
            Afshan Mohajeri and   
                Mojtaba Alipour   On the optical, electronic, and
                                  structural properties of zinc sulfide
                                  nanoclusters . . . . . . . . . . . . . . 3841--3850
             Maryam Mirzaei and   
                Mahmoud Mirzaei   A computational study of aluminum
                                  phosphide nanotubes  . . . . . . . . . . 3851--3855
               Qingzhong Li and   
                    Bo Jing and   
                 Zhenbo Liu and   
                  Wenzuo Li and   
               Jianbo Cheng and   
                 Baoan Gong and   
                   Jiazhong Sun   Comparative study of XO\dottedbondClF
                                  and XS\dottedbondClF (X = H, CH$_3$, and
                                  F) halogen-bonded complexes  . . . . . . 3856--3863
               Andrei V. Zenkov   Charge-transfer transitions and optic
                                  spectra of chromites: a model
                                  computation  . . . . . . . . . . . . . . 3864--3872
              Xiao-Hui Duan and   
               Jian-Feng Li and   
                    Wen-Jun Zhu   Molecular dynamics simulation of ionic
                                  transport on molten Li--KCl interface    3873--3880
                 Qiang Zhao and   
               Dacheng Feng and   
                 Youmin Sun and   
              Jingcheng Hao and   
                  Zhengting Cai   Theoretical investigations on the weak
                                  nonbonded CS\dottedbondCH$_2$
                                  interactions: Chalcogen-bonded complexes
                                  with singlet carbene as an electron
                                  donor  . . . . . . . . . . . . . . . . . 3881--3887
            Afshan Mohajeri and   
                Mojtaba Alipour   Zinc selenide nanoclusters: Static
                                  dipole polarizability and electronic
                                  properties . . . . . . . . . . . . . . . 3888--3896
                     Y. J. Wang   Noncovalent modification of carbon
                                  nanotubes by conjugated polymer: a
                                  theoretical study  . . . . . . . . . . . 3897--3903
         N. Santhanamoorthi and   
            K. Senthilkumar and   
                 P. Kolandaivel   Long-range charge transfer in
                                  donor-peptide bridge-acceptor model
                                  systems --- a theoretical study  . . . . 3904--3914
             Zhengguo Huang and   
                     Lei Yu and   
                      Yumei Dai   Density functional theory and
                                  topological analysis on the hydrogen
                                  bonding interactions in cysteine-thymine
                                  complexes  . . . . . . . . . . . . . . . 3915--3927
                 Jinhu Wang and   
                    Ke Tang and   
               Qianqian Hou and   
                Xueli Cheng and   
                Yongjun Liu and   
                    Chengbu Liu   Theoretical studies on the structural
                                  rearrangement of ligand binding pocket
                                  in human vitamin D receptor  . . . . . . 3928--3937
     Goncagül Serdaro\uglu   DFT and Ab initio computational study on
                                  the reactivity sites of the GABA and its
                                  agonists, such as CACA, TACA, DABA, and
                                  muscimol: In the gas phase and
                                  dielectric media . . . . . . . . . . . . 3938--3948
              Claudio Greco and   
         Piercarlo Fantucci and   
                   Ulf Ryde and   
                  Luca de Gioia   Fast generation of broken-symmetry
                                  states in a large system including
                                  multiple iron--sulfur assemblies:
                                  Investigation of QM/MM energies,
                                  clusters charges, and spin populations   3949--3960
                 Nidhi Vyas and   
                Animesh K. Ojha   Calculation of dissociation constants
                                  and chemical hardness of some
                                  biologically important molecules: a
                                  theoretical study  . . . . . . . . . . . 3961--3970
                   Ying Guo and   
              Yan-fang Wang and   
                 Sheng-li Zhang   A novel way to numerically characterize
                                  DNA sequences and its application  . . . 3971--3979
                 Lihua Dong and   
                 Junyou Shi and   
                 Jinhu Wang and   
                    Yongjun Liu   Theoretical studies on the
                                  conformational change of adenosine
                                  kinase induced by inhibitors . . . . . . 3980--3990
                         Xue Li   Book review  . . . . . . . . . . . . . . 3991--3991
        Zoltán Rolik and   
          Ágnes Szabados   Erratum: Multipartitioning
                                  Mòller--Plesset perturbation theory:
                                  Size-extensivity at third order and
                                  symmetry conservation  . . . . . . . . . 3992--3992

International Journal of Quantum Chemistry
Volume 111, Number 15, December, 2011

          Ahmed A. Hasanein and   
                Samir A. Senior   DFT calculations of amine-imine
                                  tautomerism in some pyrimidine
                                  derivatives and their 1:1 and 1:2
                                  complexes with water . . . . . . . . . . 3993--4010
        José R. Mora and   
       Edgar Márquez and   
               Jesus Lezama and   
       Tania Córdova and   
               Gabriel Chuchani   The reaction mechanism of the gas-phase
                                  thermal decomposition kinetics of
                                  neopentyl halides: A DFT study . . . . . 4011--4019
                   Chao Cao and   
               Yun-wen Chen and   
                  Yuning Wu and   
               Erik Deumens and   
                 Hai-Ping Cheng   OPAL: a multiscale multicenter
                                  simulation package based on MPI-2
                                  protocol . . . . . . . . . . . . . . . . 4020--4029
                 Zubeyir Cinkir   Deletion and contraction identities for
                                  the resistance values and the Kirchhoff
                                  index  . . . . . . . . . . . . . . . . . 4030--4041
                  A. V. Luzanov   Spin-free quantum chemistry: What one
                                  can gain from Fock's cyclic symmetry . . 4042--4066
                    A. Afaq and   
                 Iftikhar Ahmad   Classification of partially reflecting
                                  surfaces using photodetached electron
                                  spectrum . . . . . . . . . . . . . . . . 4067--4071
             Chia-Chun Chou and   
                Robert E. Wyatt   Applications of automatic
                                  differentiation to the time-dependent
                                  Schrödinger equation  . . . . . . . . . . 4072--4079
                  Jian Wang and   
                Bao-Hui Xia and   
                Fu-Quan Bai and   
                    Lei Sun and   
                Hong-Xing Zhang   Theoretical investigation on the
                                  spectroscopic properties of
                                  cyclometallated iridium (III) complexes
                                  and the deprotonation influence on them
                                  in solution  . . . . . . . . . . . . . . 4080--4090
              Chang-Ik Song and   
                 Young Min Rhee   Development of force field parameters
                                  for oxyluciferin on its electronic
                                  ground and excited states  . . . . . . . 4091--4105
               Sumita Datta and   
            S. A. Alexander and   
                 R. L. Coldwell   Sigma, pi, and delta wavefunction forms
                                  for the hydrogen molecule  . . . . . . . 4106--4112
         Mihir Roychoudhury and   
         Rakesh Kumar Srivastav   Analysis of pair interaction in a
                                  bipolar mesogen
                                  4-(4-hydroxylbutyloxy)-4$^\prime$-cyano-biphenyl: a comparative study based on semiempirical and DFT methods 4113--4123
                       Shan Gao   Meaning of the wave function . . . . . . 4124--4138
                Yusuf Yakar and   
         Bekir Çakir and   
               Ayhan Özmen   Computation of ionization and various
                                  excited state energies of helium and
                                  helium-like quantum dots . . . . . . . . 4139--4149
                 Lulu Huang and   
          Hugo J. Bohorquez and   
     Chérif F. Matta and   
                      Lou Massa   The Kernel energy method: Application to
                                  graphene and extended aromatics  . . . . 4150--4157
           Alex D. Gottlieb and   
               John D. Head and   
                 Dennis Perusse   Natural molecular shells as open
                                  subsystems of small molecules  . . . . . 4158--4173
                R. K. Singh and   
                Mohd. Adil Khan   Interaction energy-based drug--receptor
                                  interaction study of metal--bicyclam
                                  complexes  . . . . . . . . . . . . . . . 4174--4185
              Ximena Zarate and   
             Eduardo Schott and   
    Ramiro Arratia-Pérez   A DFT/TDDFT study of porphyrazines and
                                  phthalocyanine oxo-titanium derivatives
                                  as potential dyes in solar cells . . . . 4186--4196
             Vladimir A. Basiuk   Electron smearing in DFT calculations: a
                                  case study of doxorubicin interaction
                                  with single-walled carbon nanotubes  . . 4197--4205
                     Nan Lu and   
                Dezhan Chen and   
                 Shizhen Mi and   
               Guiqiu Zhang and   
                 Honghong Zhang   The H-Bond activation mechanism and
                                  enantioselectivity in stepwise conjugate
                                  amine addition promoted by
                                  hydroxyl-thiourea catalyst . . . . . . . 4206--4213
             Gui-Ling Zhang and   
            Hong-Liang Yuan and   
                  Hui Zhang and   
                  Yan Shang and   
                       Miao Sun   Theoretical studies on the transport
                                  property of oligosilane with $p$--$n$
                                  junction . . . . . . . . . . . . . . . . 4214--4223
            Denis Jacquemin and   
               Julien Preat and   
          Eric A. Perp\`ete and   
      Daniel P. Vercauteren and   
    Jean-Marie André and   
             Ilaria Ciofini and   
                    Carlo Adamo   Absorption spectra of azobenzenes
                                  simulated with time-dependent density
                                  functional theory  . . . . . . . . . . . 4224--4240
            Priyadarshi Satpati   Stable complex C$_2$ H$_4$ Al$_4$
                                  Li$_3^-$ and its similarity with
                                  bicyclo[2.2.0]hex-2-ene: A DFT study . . 4241--4246
                     Junyong Wu   Structure, properties, and nature of the
                                  BrF-HX complexes: An Ab initio study . . 4247--4254
             L. U. Ancarani and   
            K. V. Rodriguez and   
                     G. Gasaneo   Correlated n$^{1,3}$ S states for
                                  Coulomb three-body systems . . . . . . . 4255--4265
             Pablo A. Denis and   
              Federico Iribarne   Addition of sulfur radicals to
                                  fullerenes . . . . . . . . . . . . . . . 4266--4275
             Satyender Goel and   
          Artëm E. Masunov   Dissociation curves and binding energies
                                  of diatomic transition metal carbides
                                  from density functional theory . . . . . 4276--4287
             Arijit Ghoshal and   
                       Y. K. Ho   Properties of hydrogen molecular ion
                                  with static screened Coulomb and
                                  exponential cosine screened Coulomb
                                  potentials . . . . . . . . . . . . . . . 4288--4295
                Kedong Wang and   
                Jicai Zhang and   
                    Guoliang Xu   Ab initio studies of the conformers and
                                  conformational distribution of gas-phase
                                  N,N-dimethylaminopropanol  . . . . . . . 4296--4302
          Thomas R. Cundari and   
         Smitha S. Janardan and   
      Olayinka Olatunji-Ojo and   
                Brent R. Wilson   A first-principles study of diatomic
                                  NiAl: Ground state, structure, and
                                  spectroscopic constants  . . . . . . . . 4303--4308
            Thomas Sandberg and   
            Yury Brusentsev and   
              Patrik Eklund and   
                  Matti Hotokka   Structural analysis of sterically
                                  hindered 1,4-diols from the naturally
                                  occurring lignan hydroxymatairesinol a
                                  quantum chemical study . . . . . . . . . 4309--4317
                Rita Kakkar and   
               Chayannika Singh   Theoretical study of the kojic acid
                                  structure in gas phase and aqueous
                                  solution . . . . . . . . . . . . . . . . 4318--4329
            Ciann-Dong Yang and   
                  Hung-Jen Weng   Quantum bifurcation in a Coulombic-like
                                  potential  . . . . . . . . . . . . . . . 4330--4351
                    P. Ravi and   
                 G. M. Gore and   
            Surya P. Tewari and   
                   A. K. Sikder   Quantum chemical studies on the
                                  structure and detonation properties of
                                  the fused polynitrodiazoles: New high
                                  energy density molecules . . . . . . . . 4352--4362
              K. Lamichhane and   
                   M. Brack and   
                     P. Winkler   Energies of higher multipole vibrations
                                  of fullerenes in a semiclassical
                                  approach . . . . . . . . . . . . . . . . 4363--4372
                 Wen-Zuo Li and   
                  Fang Geng and   
                 Yu-Wei Pei and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                    Bao-An Gong   Theoretical study on low-lying states of
                                  HAlO$^+$ and HOAl$^+$ cations  . . . . . 4373--4377
  Jesús Muñiz and   
           Enrique Sansores and   
           J. A. Reyes-nava and   
        V.-H. Ramos-sanchez and   
                   Alfredo Olea   Effects of the Au(I)--Au(I) closed-shell
                                  attraction on the electronic and
                                  phosphorescent properties in a series of
                                  coordination compounds: a theoretical
                                  study  . . . . . . . . . . . . . . . . . 4378--4388
             F. J. Melendez and   
       C. Muñoz-Caro and   
             A. Niño and   
           J. Sandoval-Lira and   
               A. Rangel-Huerta   Structural and vibrational analysis of
                                  the OH torsional motion in
                                  difluorohydroxyborane  . . . . . . . . . 4389--4399
                 Shuhui Yin and   
               Mingxing Guo and   
                     Lei Li and   
              Yinghui Zhang and   
                   Xiangping Li   Stereo-dynamics of the F $+$ HCl
                                  $\rightarrow$ HF $+$ Cl reaction . . . . 4400--4409
                 Cai-Xia Xu and   
                Guo-Min Zuo and   
            Zhen-Xing Cheng and   
                       Juan Han   Computational study toward understanding
                                  the photodissociation mechanism of sarin 4410--4417
                  Da-Zhi Li and   
                     Si-Dian Li   An Ab initio theoretical investigation
                                  on the geometrical and electronic
                                  structures of BAu$_n^{-/0}$ $(n = 1{\rm
                                  --}4)$ clusters  . . . . . . . . . . . . 4418--4424
                 O. Motapon and   
              S. A. Ndengue and   
                      K. D. Sen   Static and dynamic dipole
                                  polarizabilities and electron density at
                                  origin: Ground and excited states of
                                  hydrogen atom confined in multiwalled
                                  fullerenes . . . . . . . . . . . . . . . 4425--4432
                    Peng Lu and   
              Xiao-Yu Kuang and   
                Hui-Fang Li and   
                 Huai-Qian Wang   Direct MP2 molecular dynamics studies of
                                  H atom reaction with CD$_4$ and CH$_4$   4433--4442
               Jing-Hua Guo and   
                 Hong Zhang and   
         Yoshiyuki Miyamoto and   
                   Xin-Lu Cheng   The effect of ionization and CH$_3$
                                  ligand for hydrogen storage in Co- and
                                  Ni-based organometallic compounds  . . . 4443--4451
                 Hong Zhang and   
               Xin-Lu Cheng and   
                  Simone Chiesa   Quantum Monte Carlo calculations of bond
                                  dissociation energies for some nitro and
                                  amino molecules  . . . . . . . . . . . . 4452--4456
                  Fang Chen and   
                   Xin-Lu Cheng   A first-principles investigation of the
                                  hydrogen bond interaction and the
                                  sensitive characters in
                                  cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole  4457--4464
                 Y. J. Wang and   
                     L. Y. Wang   Water chain encapsulated in carbon
                                  nanotube revealed by density functional
                                  theory . . . . . . . . . . . . . . . . . 4465--4471
                   Henk M. Buck   Molecular model studies based on ab
                                  initio calculations of nucleophilic and
                                  electrophilic addition-substitution
                                  reactions focused on carbon--halogen
                                  compounds  . . . . . . . . . . . . . . . 4472--4482
           K. Senthil Kumar and   
                   R. Kumaresan   A quantum chemical study on the
                                  antioxidant properties of aureusidin and
                                  bracteatin . . . . . . . . . . . . . . . 4483--4496
               Shant Shahbazian   Letter to the Editor: The mathematical
                                  soundness and the physical content of
                                  the subsystem variational procedure of
                                  the QTAIM  . . . . . . . . . . . . . . . 4497--4500
             Eugene S. Kryachko   Book Review  . . . . . . . . . . . . . . 4501--4503
           D. Teillet-Billy and   
                 N. Rougeau and   
          V. V. Ivanovskaya and   
                       V. Sidis   Erratum: Interaction of atoms with
                                  graphenic-type surfaces for the
                                  chemistry of the interstellar medium:
                                  New properties of H dimers on the
                                  surface  . . . . . . . . . . . . . . . . 4504--4504
         Felipe A. La Porta and   
          Regis T. Santiago and   
       Teodorico C. Ramalho and   
         Matheus P. Freitas and   
          Elaine F. F. Da Cunha   Erratum: The role of the frontier
                                  orbitals in acid--base chemistry of
                                  organic amines probed by ab initio and
                                  chemometric techniques . . . . . . . . . 4505--4505


International Journal of Quantum Chemistry
Volume 112, Number 1, January, 2012

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 1--1
                      Anonymous   List of Contributors . . . . . . . . . . 2--4
                  Burke Ritchie   General solution of the Coulomb--Dirac
                                  problem: calculation of a
                                  divergence-free Lamb shift . . . . . . . 5--15
             R. D. Santiago and   
     O. Álvarez-Bajo and   
                J. M. Arias and   
    J. Gómez-Camacho and   
                       R. Lemus   An algebraic approach to the collinear
                                  collision N$_2$ $+$ N$_2$ in the
                                  semiclassical approximation  . . . . . . 16--27
                X.-G. Zhang and   
                       T. Xiang   Tunable Coulomb blockade and giant
                                  Coulomb blockade magnetoresistance in a
                                  double quantum dot system  . . . . . . . 28--32
             Justin Spiriti and   
            Hiqmet Kamberaj and   
            Arjan Van Der Vaart   Development and application of enhanced
                                  sampling techniques to simulate the
                                  long-time scale dynamics of biomolecular
                                  systems  . . . . . . . . . . . . . . . . 33--43
            Kimichika Fukushima   CaCuO$_2$ antiferromagnetism using
                                  shallow well added solely to atomic
                                  potential for generating O$^{2-}$ basis
                                  set of periodic molecular orbitals with
                                  consideration of Coulomb potential in
                                  solid in an LDA  . . . . . . . . . . . . 44--52
        M. W. C. Dharma-Wardana   The classical-map hyper-netted-chain
                                  (CHNC) method and associated novel
                                  density-functional techniques for warm
                                  dense matter . . . . . . . . . . . . . . 53--64
                Ya Kun Chen and   
              Wei Quan Tian and   
             Yan Alexander Wang   Theoretical studies of Au$_m$ and
                                  PtAu$_n$ clusters and their N$_2$ and
                                  O$_2$ adsorption complexes . . . . . . . 65--77
               Jose R. Mora and   
           David J. Marquez and   
              Edgar Marquez and   
       Marcos Loroño and   
              Tania Cordova and   
               Gabriel Chuchani   DFT studies of homogeneous catalysis in
                                  the gas phase: Dehydration kinetics of
                                  several tertiary alcohols with hydrogen
                                  chloride . . . . . . . . . . . . . . . . 78--88
            Norman H. March and   
              Richard H. Squire   Phase transitions driven by
                                  quasiparticle interactions. II . . . . . 89--98
                D. J. Klein and   
                    N. H. March   Molecular conductance in relation to
                                  inverse transport theory and to chemical
                                  bond order . . . . . . . . . . . . . . . 99--102
               Kentaro Kido and   
              Hirofumi Sato and   
              Shigeyoshi Sakaki   Systematic assessment on aqueous pK$_a$
                                  and pK$_b$ of an amino acid base on
                                  RISM--SCF--SEDD method: Toward first
                                  principles calculations  . . . . . . . . 103--112
                Ralph Koitz and   
            Thomas M. Soini and   
           Alexander Genest and   
              S. B. Trickey and   
              Notker Rösch   Structure-dependence of the magnetic
                                  moment in small palladium clusters:
                                  Surprising results from the M06-L
                                  Meta-GGA functional  . . . . . . . . . . 113--120
                 Toru Saito and   
               Mitsuo Shoji and   
                Keita Kanda and   
              Hiroshi Isobe and   
           Shusuke Yamanaka and   
          Yasutaka Kitagawa and   
              Satoru Yamada and   
           Takashi Kawakami and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Theory of chemical bonds in
                                  metalloenzymes. XVII. Symmetry breaking
                                  in manganese cluster structures and
                                  chameleonic mechanisms for the O\bondO
                                  bond formation of water splitting
                                  reaction . . . . . . . . . . . . . . . . 121--135
            Akihito Koizumi and   
             Kimichi Suzuki and   
             Motoyuki Shiga and   
             Masanori Tachikawa   Ab initio path integral simulation of
                                  AgOH(H$_2$O) . . . . . . . . . . . . . . 136--139
Tania Córdova-Sintjago and   
                Nancy Villa and   
              Clinton Canal and   
                  Raymond Booth   Human serotonin 5-HT$_{2C}$G
                                  protein-coupled receptor homology model
                                  from the $\beta_2$ adrenoceptor
                                  structure: Ligand docking and
                                  mutagenesis studies  . . . . . . . . . . 140--149
                      Andrew Ng   Outstanding questions in electron--ion
                                  energy relaxation, lattice stability,
                                  and dielectric function of warm dense
                                  matter . . . . . . . . . . . . . . . . . 150--160
              Hiroaki Saito and   
              Taku Mizukami and   
            Shuhei Kawamoto and   
           Takeshi Miyakawa and   
            Masashi Iwayama and   
              Masako Takasu and   
                   Hidemi Nagao   Molecular dynamics studies of lipid
                                  bilayer with gramicidin A: Effects of
                                  gramicidin A on membrane structure and
                                  hydrophobic match  . . . . . . . . . . . 161--170
           Sharmistha Dhatt and   
            Kamal Bhattacharyya   Surprises in nonlinear perturbations:
                                  Case of a multiple well potential
                                  problem  . . . . . . . . . . . . . . . . 171--177
            Shuhei Kawamoto and   
           Takeshi Miyakawa and   
              Masako Takasu and   
             Ryota Morikawa and   
                Tatsuki Oda and   
              Hiroaki Saito and   
              Shiroh Futaki and   
                   Hidemi Nagao   Cell-penetrating peptide induces various
                                  deformations of lipid bilayer membrane:
                                  Inverted micelle, double bilayer, and
                                  transmembrane  . . . . . . . . . . . . . 178--183
        Olga Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Ab initio electron propagator
                                  calculations on electron detachment
                                  energies of nickel phthalocyanine
                                  tetrasulfonate tetraanions . . . . . . . 184--194
J. García-Martínez and   
    J. García-Ravelo and   
                 J. Morales and   
              J. J. Peña   Exactly solvable Schrödinger equation for
                                  a class of multiparameter
                                  exponential-type potentials  . . . . . . 195--200
                Taku Onishi and   
                Trygve Helgaker   A theoretical study on hydrogen
                                  transport mechanism in SrTio$_3$
                                  perovskite . . . . . . . . . . . . . . . 201--207
                  Yu Takano and   
           Yasuteru Shigeta and   
            Kenichi Koizumi and   
                Haruki Nakamura   Electronic structures of the Cu$_2$S$_2$
                                  core of the Cu$_A$ site in cytochrome c
                                  oxidase and nitrous oxide reductase  . . 208--218
             Kevin C. Gross and   
       Christopher M. Hadad and   
                Paul G. Seybold   Charge competition in halogenated
                                  hydrocarbons . . . . . . . . . . . . . . 219--229
                   Peng Xie and   
                    Kai Liu and   
                Fenglong Gu and   
                    Yuriko Aoki   Counter-ion effects of A- and B-type
                                  poly(dG)$\cdot$Poly(dC) and
                                  poly(dA)$\cdot$Poly(dT) DNA by
                                  elongation method  . . . . . . . . . . . 230--239
                  Y. X. Yao and   
                 C. Z. Wang and   
                       K. M. Ho   The benchmark of Gutzwiller density
                                  functional theory in hydrogen systems    240--246
              Benjamin Hall and   
               Erik Deumens and   
            Yngve Öhrn and   
                  John R. Sabin   Wave packet dynamics on multiply-valued
                                  potential surfaces: Report on work in
                                  progress . . . . . . . . . . . . . . . . 247--252
                   T. Saito and   
                S. Yamanaka and   
                   K. Kanda and   
                   H. Isobe and   
                  Y. Takano and   
                 Y. Shigeta and   
                   Y. Umena and   
                K. Kawakami and   
                 J.-R. Shen and   
                  N. Kamiya and   
                 M. Okumura and   
                   M. Shoji and   
                Y. Yoshioka and   
                   K. Yamaguchi   Possible mechanisms of water splitting
                                  reaction based on proton and electron
                                  release pathways revealed for CaMn$_4$
                                  O$_5$ cluster of PSII refined to 1.9Å
                                  X-ray resolution . . . . . . . . . . . . 253--276
           Markus E. Gruner and   
                    Peter Entel   Competition between ordering, twinning,
                                  and segregation in binary magnetic
                                  3d--5d nanoparticles: A supercomputing
                                  perspective  . . . . . . . . . . . . . . 277--288
             Satoshi Miyagi and   
           Satoshi Sawamura and   
              Eri Yoshikawa and   
            Kenichi Dedachi and   
               Satoshi Itoh and   
    Mitsuko Ishihara-Sugano and   
                Noriyuki Kurita   Ab initio fragment molecular orbital
                                  calculations on specific interactions
                                  between aryl hydrocarbon receptor and
                                  dioxin . . . . . . . . . . . . . . . . . 289--299
         Jessica J. Ramirez and   
            Dmitri S. Kilin and   
                 David A. Micha   Electronic structure and optical
                                  absorbance of doped amorphous silicon
                                  slabs  . . . . . . . . . . . . . . . . . 300--313
                    B. Militzer   Bonding and electronic properties of ice
                                  at high pressure . . . . . . . . . . . . 314--320
                S. Yamanaka and   
                   T. Saito and   
                   K. Kanda and   
                   H. Isobe and   
                   Y. Umena and   
                K. Kawakami and   
                 J.-R. Shen and   
                  N. Kamiya and   
                 M. Okumura and   
                H. Nakamura and   
                   K. Yamaguchi   Structure and reactivity of the
                                  mixed-valence CaMn$_4$ O$_5$ (H$_2$
                                  O)$_4$ and CaMn$_4$ O$_4$ (OH)(H$_2$
                                  O)$_4$ clusters at oxygen evolution
                                  complex of photosystem II. Hybrid DFT
                                  (UB3LYP and UBHandHLYP) calculations . . 321--343
              Taku Mizukami and   
              Hiroaki Saito and   
            Shuhei Kawamoto and   
           Takeshi Miyakawa and   
            Masashi Iwayama and   
              Masako Takasu and   
                   Hidemi Nagao   Solvation effect on the structural
                                  change of a globular protein: a
                                  molecular dynamics study . . . . . . . . 344--350

International Journal of Quantum Chemistry
Volume 112, Number 2, January 15, 2012

                 Dongmei Du and   
                    Mei Qin and   
               Zhengyu Zhou and   
                      Aiping Fu   Density functional theoretical study of
                                  p K$_a$ of RCOOH (R H, CH$_3$, and
                                  C$_2$H$_5$) using the combination of the
                                  extended clusters-continuum model  . . . 351--358
                  Xiao-Xia Chen   A theoretical study of H\bondH $\sigma$
                                  bond activation catalyzed by VO$_2^+$ in
                                  gas phase  . . . . . . . . . . . . . . . 359--366
         S. Ö. Akdemir and   
                E. Öztekin   Generating function for rotation matrix
                                  elements . . . . . . . . . . . . . . . . 367--372
               Zhiqiang Shi and   
                Ningning Ji and   
                Rengao Zhao and   
                     Zhifeng Li   Combined experimental and computational
                                  modeling studies on
                                  3,5-dimethyl-pyrazole-1-carbodithioic
                                  acid benzyl ester  . . . . . . . . . . . 373--381
             Eugene S. Kryachko   On stability and protonation of
                                  multielectron systems: The concept of
                                  proton affinity. II. Dissociative proton
                                  attachment and
                                  protonation---deprotonation mapping  . . 382--393
            Tuncay Karakurt and   
     Muharrem Dinçer and   
     Alaaddin Çukurovali   Ab initio and semiempirical
                                  computational studies on
                                  1-(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl-pyrrolidine-2,5-dione 394--413
  N. Yükçü and   
              \.I. \cSenlik and   
                E. Öztekin   Calculation of electric multipole moment
                                  integrals with the different screening
                                  parameters via the Fourier transform
                                  method . . . . . . . . . . . . . . . . . 414--425
             Raman K. Singh and   
                Manoj K. Mishra   Investigation of ethynylpyridines using
                                  the electron propagator theory . . . . . 426--439
                  J. L. Jin and   
                   S. X. Wu and   
                    Y. Geng and   
                 S. Y. Yang and   
                 G. C. Yang and   
                      J. Wu and   
                S. Muhammad and   
                    Y. Liao and   
                   Z. M. Su and   
                      L. Z. Hao   Theoretical study on photophysical
                                  properties of novel
                                  bis(BF$_2$)-2,2$^\prime$-bidipyrrins
                                  dyes: Effect of variation in monomer
                                  structure  . . . . . . . . . . . . . . . 440--452
           Amartya Banerjee and   
               Kalyan Kumar Das   Theoretical spectroscopic studies of InI
                                  and InI$^+$  . . . . . . . . . . . . . . 453--469
                   Safa Bouazza   Investigations of hyperfine structure
                                  and isotope shift predictions in Hf II   470--477
                 Thomas A. Ford   The vibrational spectra of the boron
                                  halides and their molecular complexes.
                                  Part 13. Ab initio studies of the
                                  complexes of boron trifluoride with
                                  formaldehyde and some of its analogs . . 478--488
                A. Nowroozi and   
    P. Mohammadzadeh Jahani and   
                    N. Asli and   
               H. Hajiabadi and   
               S. Dahmardeh and   
                      H. Raissi   Evaluation of the origin of
                                  conformational and tautomeric
                                  preferences in $N$-formylformamide --- a
                                  quantum chemical study . . . . . . . . . 489--497
                Li Juan Cao and   
                 An Yong Li and   
                      Li Xu and   
                     Ying Zhang   A computational study on the ring
                                  stretching modes of halogen-substituted
                                  pyridine involved in H-bonding . . . . . 498--508
             E. Alan Salter and   
            David C. Forbes and   
             Andrzej Wierzbicki   Relative stabilities of transition
                                  states determine diastereocontrol in
                                  sulfur ylide additions onto chiral
                                  $N$-sulfinyl imines  . . . . . . . . . . 509--518
         Mwadham M. Kabanda and   
                Liliana Mammino   A comparative study of the dimers of
                                  selected hydroxybenzenes . . . . . . . . 519--531
                Yu-Fang Liu and   
                     Yi Jia and   
                De-Heng Shi and   
                   Jin-Feng Sun   MRCI study on spectroscopic parameters
                                  and molecular constants of the ground
                                  state of AsP(X $^1\Sigma^+$) molecule    532--539
              Xavier Lories and   
          Jacques Vandooren and   
                 Daniel Peeters   Definition of an isodesmicity index from
                                  G3B3 energy components . . . . . . . . . 540--550
              M. G. Velarde and   
                 L. Brizhik and   
          A. P. Chetverikov and   
                L. Cruzeiro and   
                 W. Ebeling and   
                  G. Röpke   Electron pairing in one-dimensional
                                  anharmonic crystal lattices  . . . . . . 551--565
               Hong-Wen Lei and   
                     Hong Zhang   Boundary effect on the adsorption
                                  properties of H$_2$ on charged
                                  MgC$_a$H$_b$ complex . . . . . . . . . . 566--574
                 Neetu Goel and   
               Seema Gautam and   
                 Keya Dharamvir   Density functional studies of Li$_N$ and
                                  Li$_N^+$ (${N} = 2$--$30$) clusters:
                                  Structure, binding and charge
                                  distribution . . . . . . . . . . . . . . 575--586
               Erik B. Karlsson   Interpretation of the hydrogen anomaly
                                  in neutron and electron Compton
                                  scattering . . . . . . . . . . . . . . . 587--602
                Li Xiaohong and   
                 Zhang Xianzhou   PCM study of the solvent and substituent
                                  effects on bond dissociation energies of
                                  the O\bondNO bond --- a DFT study  . . . 603--608
                  Hujun Xie and   
               Tingting Sun and   
                Qunfang Lei and   
                    Wenjun Fang   Understanding hydrogenation of the
                                  adenine-thymine base pairs and their
                                  anions: a density functional study . . . 609--618
                     Xue Li and   
           Qing-Chuan Zheng and   
                Hong-Xing Zhang   Quantum chemical modeling of 1,1-proton
                                  transfer reaction catalyzed by a
                                  cofactor-independent
                                  $\alpha$-methylacyl-CoA racemase . . . . 619--624
       Giovanni F. Caramori and   
      Renato L. T. Parreira and   
    Ana Maria Da Costa Ferreira   Isatin--Schiff base copper(II) complexes
                                  --- a DFT study of the metal-ligand
                                  bonding situation  . . . . . . . . . . . 625--646

International Journal of Quantum Chemistry
Volume 112, Number 3, February 5, 2012

              Zhizhong Wang and   
             Yongjuan Chang and   
                Xinxin Gong and   
                       Liyi Dai   Active role of hydrogen bond and ambient
                                  water in Meyer--Schuster rearrangements
                                  in high-temperature water  . . . . . . . 647--652
      Gian Luigi Bendazzoli and   
        Stefano Evangelisti and   
                 Antonio Monari   Asymptotic analysis of the localization
                                  spread and polarizability of $1$-D
                                  noninteracting electrons . . . . . . . . 653--664
                   Jun Zhao and   
                   Hui Zeng and   
                    Xinlu Cheng   Bond dissociation energies for removal
                                  of the hydroxyl group in some alcohols
                                  from quantum chemical calculations . . . 665--671
               Jin-Feng Sun and   
               Jie-Min Wang and   
                    De-Heng Shi   Multireference configuration interaction
                                  study on spectroscopic parameters and
                                  molecular constants of PO and PO$^+$ . . 672--682
            Samir A. Senior and   
                Ahmed M. Nassar   Determination of p K a for substituted
                                  benzoic acids in mixed solvent using
                                  density functional theory and QSPR . . . 683--694
            Sateesh Bandaru and   
        Arindam Chakraborty and   
              Santanab Giri and   
            Pratim K. Chattaraj   Toward analyzing some neutral and
                                  cationic boron--lithium clusters
                                  (B$_x$Li$_y$, $x = 2$--$6; y = 1, 2$) as
                                  effective hydrogen storage materials: a
                                  conceptual density functional study  . . 695--702
               Ken-Fa Cheng and   
              Min-Hsien Liu and   
                  Ping-Hua Yang   Computational study of the catalytic
                                  synthesis of 5-nitro-1,2,4-triazol-3-one 703--712
       Govindarajan Saranya and   
 Nachimuthu Santhanamoorthi and   
       Ponmalai Kolandaivel and   
         Kittusamy Senthilkumar   Charge transport and optical properties
                                  of discotic liquid crystalline molecules
                                  THDDP and substituted THDP . . . . . . . 713--723
              Edgar Marquez and   
              Tania Cordova and   
               Gabriel Chuchani   DFT study of the gas-phase thermal
                                  decomposition kinetics of
                                  2-ethoxypyridine into 2-pyridone . . . . 724--730
               Sumita Datta and   
            S. A. Alexander and   
                 R. L. Coldwell   The lowest order relativistic
                                  corrections for the hydrogen molecule    731--739
                    Hong-Ze Gao   Theoretical study on charge transport of
                                  quinacridone polymorphs  . . . . . . . . 740--746
                    Jun Cao and   
                Lijiao Zhao and   
                 Shubin Jin and   
                   Rugang Zhong   Relationship between the molecular
                                  structure and the anticancer activity of
                                  $N$-(2-chloroethyl)-$N^\prime$-cyclohexyl-$N$-nitrosoureas: a theoretical investigation  747--758
               Jin-Yun Wang and   
             Chen-Sheng Lin and   
               Min-Yi Zhang and   
             Guo-Liang Chai and   
                  Wen-Dan Cheng   Effect of cage size on the third-order
                                  optical properties of endohedral
                                  metallofullerenes Sc$_3$N@C$_{2 n}$ ($2
                                  n = 68, 70, 78,$ and $80$): a
                                  theoretical study  . . . . . . . . . . . 759--769
                   Hui Yang and   
                    Ying Li and   
                      Di Wu and   
                      Zhi-ru Li   Structural properties and nonlinear
                                  optical responses of superatom compounds
                                  BF$_4$-M (M = Li, FLi$_2$, OLi$_3$,
                                  NLi$_4$) . . . . . . . . . . . . . . . . 770--778
                    Yan Liu and   
              Guo-Chun Yang and   
             Chun-Guang Liu and   
               Shi-Ling Sun and   
                  Yong-Qing Qiu   Second-order nonlinear optical responses
                                  switching of N$\wedge$N$\wedge$N
                                  ruthenium carboxylate complexes with
                                  proton-electron transfer . . . . . . . . 779--788
       Nanna Holmgaard List and   
 Jógvan Magnus Olsen and   
   Tomás Rocha-Rinza and   
           Ove Christiansen and   
                 Jacob Kongsted   Performance of popular XC-functionals
                                  for the description of excitation
                                  energies in GFP-like chromophore models  789--800
               Sanjib Deuri and   
                 Prodeep Phukan   A stepwise mechanism for the uncatalyzed
                                  Michael addition of acetylacetone to
                                  methyl vinyl ketone  . . . . . . . . . . 801--808
              Jing-Mei Wang and   
               Zhi-Minhg Li and   
              Quan-Rui Wang and   
                  Feng-Gang Tao   A DFT study on the mechanisms for the
                                  cycloaddition reactions between
                                  1-Aza-2-azoniaallene cations and
                                  carbodiimides  . . . . . . . . . . . . . 809--822
     F. M. Fernández and   
                  N. Aquino and   
              A. Flores-Riveros   Variational approach to the confined
                                  hydrogen atom with a moving nucleus  . . 823--828
Henrique Vieira Rivera Vila and   
       Luciano Almeida Leal and   
           A. L. A. Fonseca and   
                Ricardo Gargano   Calculation of the H$_2^+$ rovibrational
                                  energies and spectroscopic constants in
                                  the $2 p \pi$, $3 d \sigma$, $4 d
                                  \sigma$, $4 f \pi$, $4 f \sigma$, $5 g
                                  \sigma$, and $6 i \sigma$ electronic
                                  states . . . . . . . . . . . . . . . . . 829--833
Patrícia R. P. Barreto and   
     Alessandra F. Albernaz and   
            Federico Palazzetti   Potential energy surfaces for van der
                                  Waals complexes of rare gases with
                                  H$_2$S and H$_2$S$_2$: Extension to
                                  xenon interactions and hyperspherical
                                  harmonics representation . . . . . . . . 834--847
              Marwan Batiha and   
       Ala'a H. Al-Muhtaseb and   
        Mohammednoor Altarawneh   Theoretical study on the reaction of the
                                  phenoxy radical with O$_2$, OH, and
                                  NO$_2$ . . . . . . . . . . . . . . . . . 848--857
               Hongmei Zhao and   
                     Lu Pan and   
                  Wensheng Bian   A theoretical study on the reaction
                                  mechanisms of O($^3$ P)+1-butene . . . . 858--872
                A. Ebrahimi and   
       M. Habibi Khorassani and   
                      M. Doosti   Solvent effects on S$_N$2 reaction
                                  between substituted benzyl chloride and
                                  chloride ion . . . . . . . . . . . . . . 873--881
               Suneela Arif and   
             Iftikhar Ahmad and   
                       Bin Amin   Theoretical investigation of
                                  half-metallicity in Co/Ni substituted
                                  AlN  . . . . . . . . . . . . . . . . . . 882--888
                Yuhua Zhang and   
                Dezhan Chen and   
             Honghong Zhang and   
               Jianbiao Liu and   
                 Shizhen Mi and   
                   Guiqiu Zhang   Effect of electrostatic interaction on
                                  the mechanism of dehalogenation
                                  catalyzed by haloalkane dehalogenase . . 889--899
    Radu Silaghi-Dumitrescu and   
              Sergei V. Makarov   Siroheme-containing sulfite reductase: a
                                  density functional investigation of the
                                  mechanism  . . . . . . . . . . . . . . . 900--908
                Zhiwei Yang and   
                 Xiaomin Wu and   
                  Gang Yang and   
                Yuangang Zu and   
                     Lijun Zhou   Understanding the chiral recognitions
                                  between neuraminidases and inhibitors:
                                  Studies with DFT, docking, and MD
                                  methods  . . . . . . . . . . . . . . . . 909--921
            Michael C. Owen and   
Milán Szó\'ri and   
Balázs Jojárt and   
              Bela Viskolcz and   
              Imre G. Csizmadia   Conformational and thermodynamic
                                  analysis of the COXIB scaffold using
                                  quantum chemical calculations  . . . . . 922--936
                 Jan Linderberg   Book review  . . . . . . . . . . . . . . 937--937
                  Guido Mueller   Book Review  . . . . . . . . . . . . . . 938--939
                 V. D. Ignatiev   Erratum: How to solve the problem of
                                  dynamical correlation of electrons in
                                  the ground-state helium atom?  . . . . . 940--940

International Journal of Quantum Chemistry
Volume 112, Number 4, February 5, 2012

         W. F. D. Angelotti and   
           R. L. A. Haiduke and   
                       M. Trsic   The generator coordinate method in the
                                  unrestricted Hartree--Fock formalism . . 941--947
               Michal Kraus and   
    Michal Pito\vnák and   
                Pavel Hobza and   
             Miroslav Urban and   
          Pavel Neogrády   Highly correlated calculations using
                                  optimized virtual orbital space with
                                  controlled accuracy. Application to
                                  counterpoise corrected interaction
                                  energy calculations  . . . . . . . . . . 948--959
           Neetik Mukherjee and   
            Kamal Bhattacharyya   Rayleigh--Ritz method for excited
                                  quantum states via nonlinear variations
                                  without constraints: Role of
                                  supersymmetry  . . . . . . . . . . . . . 960--971
             Milan Randi\'c and   
            Marjana Novi\vc and   
            Marjan Vra\vcko and   
        Damir Vuki\vcevi\'c and   
              Dejan Plav\vsi\'c   $\pi$-electron currents in polycyclic
                                  conjugated hydrocarbons: Coronene and
                                  its isomers having five and seven member
                                  rings  . . . . . . . . . . . . . . . . . 972--985
             Andrey S. Mysovsky   Spectral representation of Hartree--Fock
                                  exchange operator  . . . . . . . . . . . 986--994
       Thirumurthy Madhavan and   
          Changdev G. Gadhe and   
            Gugan Kothandan and   
                 Kyeong Lee and   
                  Seung Joo Cho   Various atomic charge calculation
                                  schemes of CoMFA on HIF-1 inhibitors of
                                  moracin analogs  . . . . . . . . . . . . 995--1005
         Issaoui Noureddine and   
             Ghalla Houcine and   
                   Oujia Brahim   Theoretical study of hydrogen and
                                  deuterium bond in glutaric acid crystal
                                  dimer  . . . . . . . . . . . . . . . . . 1006--1015
                Sibel Demir and   
     Muharrem Dinçer and   
 Alaaddin Çukurovali and   
                 Ibrahim Yilmaz   Experimental and theoretical
                                  investigation of the molecular and
                                  electronic structure of
                                  $N^\prime$-benzylidene-$N$-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide  1016--1028
                     D. Agboola   Bound-states of diatomic molecules in
                                  the Dirac equation with the $q$-deformed
                                  Morse potential  . . . . . . . . . . . . 1029--1035
             Min-Cang Zhang and   
              Guo-Qing Huang-Fu   Analytical arbitrary $\ell$-wave
                                  solutions of the Manning--Rosen
                                  potential in the tridiagonalization
                                  program  . . . . . . . . . . . . . . . . 1036--1040
                Shaon Sahoo and   
                   S. Ramasesha   Full spin and spatial symmetry adapted
                                  technique for correlated electronic
                                  Hamiltonians: Application to an
                                  icosahedral cluster  . . . . . . . . . . 1041--1054
     Ayrat R. Khamatgalimov and   
            Valeri I. Kovalenko   24 IPR isomers of fullerene C$_{84}$:
                                  Cage deformation as geometrical
                                  characteristic of local strains  . . . . 1055--1065
  Veerabhadrarao Kaliginedi and   
          Mohamad Akbar Ali and   
                   B. Rajakumar   Kinetic parameters for the reaction of
                                  hydroxyl radical with
                                  CH$_3$OCH$_2$F(HFE-161) in the
                                  temperature range of 200--400K:
                                  Transition state theory and ab initio
                                  calculations . . . . . . . . . . . . . . 1066--1077
               Rui-Ping Huo and   
                Xu-Ri Huang and   
                  Ji-Lai Li and   
                Xiang Zhang and   
                      Na Li and   
                 Chia-Chung Sun   Direct ab initio dynamics study of the
                                  reaction of C$_2$ (A$^3$ $\Pi_u$) with
                                  CH$_4$ . . . . . . . . . . . . . . . . . 1078--1085
                 Liuxia Liu and   
                   Ying Xue and   
                   Xin Wang and   
                  Xiang Chu and   
                    Mingli Yang   Theoretical study of static
                                  (Hyper)polarizabilities of twisted
                                  intramolecular charge transfer
                                  chromophores . . . . . . . . . . . . . . 1086--1096
                   C. Kamal and   
              Arup Banerjee and   
            Tapan K. Ghanty and   
             Aparna Chakrabarti   Interesting periodic variations in
                                  physical and chemical properties of
                                  homonuclear diatomic molecules . . . . . 1097--1106
             Marcin Buchowiecki   Temperature dependence of the rate
                                  constant of ionic analogs of H $+$ H$_2$
                                  $\rightarrow$ H$_2$ $+$ H reaction by
                                  quantum instanton method . . . . . . . . 1107--1113
                    Yan Sun and   
                  Feng Chen and   
                   Lin Zhuo and   
                  Bing Cong Gou   Energies, fine structures, and radiative
                                  lifetimes for the multiexcited quartet
                                  states of B-like oxygen  . . . . . . . . 1114--1121
     François Maurel and   
     Aurélie Perrier and   
                Denis Jacquemin   Ab initio modeling of optical spectra in
                                  pH-sensitive diarylethenes . . . . . . . 1122--1133
         Philippe Blanchard and   
José M. Gracia-Bondía and   
       Joseph C. Várilly   Density functional theory on phase space 1134--1164
                Ilker Ozkan and   
                     Yavuz Dede   Reactions of $^1$S, $^1$D, and $^3$P
                                  carbon atoms with water. Oxygen
                                  abstraction and intermolecular
                                  formaldehyde generation mechanisms: An
                                  MCSCF study  . . . . . . . . . . . . . . 1165--1184
             Balu Devipriya and   
Azhagesan Renuga Parameswari and   
   Gnanasekaran Rajalakshmi and   
             Poomani Kumaradhas   Charge density distribution and
                                  electrostatic moments of
                                  $N$-(4-chloro-3-
                                  trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: a quantum chemical and theoretical charge density study  1185--1197
               Jin-Yun Wang and   
             Chen-Sheng Lin and   
               Min-Yi Zhang and   
             Guo-Liang Chai and   
                  Wen-Dan Cheng   Theoretical study on the one-, two-, and
                                  three-photon absorption properties of
                                  exohedral functionalized derivative of
                                  Sc$_3$N@C$_{80}$ . . . . . . . . . . . . 1198--1208
                 Wen-Zuo Li and   
             Fang-Fang Geng and   
                 Yu-Wei Pei and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                    Bao-An Gong   CASPT2 study on low-lying states of HMgO
                                  and HOMg . . . . . . . . . . . . . . . . 1209--1214
                Hossein Tavakol   DFT and MP2 study of isomery scheme in
                                  Formazan and intermolecular and
                                  intramolecular proton transfer between
                                  its tautomers  . . . . . . . . . . . . . 1215--1224
          Itamar Borges Jr. and   
             Mario Barbatti and   
 Adélia J. A. Aquino and   
                   Hans Lischka   Electronic spectra of nitroethylene  . . 1225--1232
                   Ling Guo and   
                Hai-Shun Wu and   
                    Zhi-Hao Jin   Retraction: Ab Initio investigation of
                                  structures and stability of Ga$_n$P$_m$
                                  ($n = 1$--$3$, $m = 1$--$4$) clusters    1233--1233

International Journal of Quantum Chemistry
Volume 112, Number 5, March 5, 2012

                Hamdan Alaa and   
                  Korek Mahmoud   Theoretical study with rovibrational and
                                  dipole moment calculation of sextet
                                  states of the CrCl molecule  . . . . . . 1235--1242
                Kenta Hongo and   
                    Ryo Maezono   A benchmark quantum Monte Carlo study of
                                  the ground state chromium dimer  . . . . 1243--1255
        Rafie H. Abu-Eittah and   
                M. K. Khedr and   
                    M. Goma and   
                      W. Zordok   The structure of cinnamic acid and
                                  cinnamoyl azides, a unique localized
                                  $\pi$ system: The electronic spectra and
                                  DFT-treatment  . . . . . . . . . . . . . 1256--1272
              Heidar Raissi and   
            Farzaneh Farzad and   
           Emad Saleh Nadim and   
            Mehdi Yoosefian and   
              Hossein Farsi and   
           Alireza Nowroozi and   
           Danial Loghmaninejad   Theoretical study of the effects of
                                  substitution, solvation, and structure
                                  on the interaction between nitriles and
                                  methanol . . . . . . . . . . . . . . . . 1273--1284
          I. Hornyák and   
                 Á. Nagy   Inequalities for phase-space Rényi
                                  entropies  . . . . . . . . . . . . . . . 1285--1290
                Hongchen Du and   
              Guixiang Wang and   
               Xuedong Gong and   
                    Heming Xiao   Theoretical study on the adduct of
                                  chlorine trifluoride oxide and boron
                                  trifluoride---molecular and crystal
                                  structures, vibrational spectrum, and
                                  thermodynamic properties . . . . . . . . 1291--1298
               Xiao-Yu Tang and   
              Zhong-Hua Cui and   
             Chang-Bin Shao and   
                   Yi-Hong Ding   Structural and energetic exploration of
                                  a boron-rich sulfide cluster B$_6$S  . . 1299--1306
           Maryam Dehestani and   
                Fahimeh Shojaie   Multichannel RRKM study on the mechanism
                                  and kinetics of the CH$_3$Cl + OH
                                  reaction . . . . . . . . . . . . . . . . 1307--1315
         Adelio R. Matamala and   
    Alejandro A. Alarcón   A simple model for the calculation of
                                  HOMO and LUMO energy levels of
                                  benzocatafusenes . . . . . . . . . . . . 1316--1322
                De-Heng Shi and   
                   Wei Xing and   
               Jin-Feng Sun and   
                Zun-Lue Zhu and   
                    Yu-Fang Liu   Spectroscopic constants and molecular
                                  properties of A$^3\Sigma_u^+$,
                                  B$^3\Pi_g$, W$^3\Delta_u$, and
                                  B$^\prime3\Sigma_u^-$ electronic states
                                  of the N$_2$ molecule  . . . . . . . . . 1323--1342
                  Y. Paukku and   
                        G. Hill   Quantum topological molecular
                                  descriptors in QSAR analysis of
                                  organophosphorus compounds . . . . . . . 1343--1352
               Chongfu Song and   
                Zhimei Tian and   
                     Quanxin Li   Ab initio and RRKM calculations for the
                                  reaction channels of O($^1$D) +
                                  CH$_3$CHF$_2$  . . . . . . . . . . . . . 1353--1362
       Patrycja Stefa\'nska and   
          Rados\law Szmytkowski   Electric and magnetic dipole shielding
                                  constants for the ground state of the
                                  relativistic hydrogen-like atom:
                                  Application of the Sturmian expansion of
                                  the generalized Dirac--Coulomb Green
                                  function . . . . . . . . . . . . . . . . 1363--1372
             Houcine Ghalla and   
         Noureddine Issaoui and   
                   Brahim Oujia   Theoretical study of the polarized
                                  infrared spectra of the hydrogen bond in
                                  2-furoic acid crystal dimer  . . . . . . 1373--1383
               H. Hajiabadi and   
                A. Nowroozi and   
                  M. Hasani and   
    P. Mohammadzadeh Jahani and   
                      H. Raissi   A comparative study of open-close and
                                  related rotamers methods to evaluate the
                                  intramolecular hydrogen bond energies in
                                  3-imino-propen-1-ol and its derivatives  1384--1391
          Mehdi D. Esrafili and   
               Vahideh Alizadeh   Characterization of intermolecular
                                  interactions in crystalline aspirin: a
                                  computational NQR study  . . . . . . . . 1392--1400
      Renato L. T. Parreira and   
       Giovanni F. Caramori and   
           Nelson H. Morgon and   
     Sérgio E. Galembeck   Hydrogen bond and the resonance effect
                                  on the formamide--water complexes  . . . 1401--1420
                Yunxiang Lu and   
                 Haiying Li and   
                  Xiang Zhu and   
                Honglai Liu and   
                   Weiliang Zhu   Effects of solvent on weak halogen
                                  bonds: Density functional theory
                                  calculations . . . . . . . . . . . . . . 1421--1430
   Hugo Vázquez-Lima and   
            Patricia Guadarrama   Analysis of structural factors related
                                  to spectroscopic data and redox
                                  potentials of CuT1 models through DFT
                                  tools  . . . . . . . . . . . . . . . . . 1431--1438
             Gulafroz Meraj and   
   Mahadevappa Naganathappa and   
                 Ajay Chaudhari   Energetics during proton transfer
                                  process in hydrated zündel ion complex    1439--1448
                   Zhibo Qu and   
               Xiaolan Chen and   
                Donghui Wei and   
                Diandian Ke and   
                  Lingbo Qu and   
                Jinwei Yuan and   
               Yunliang Bai and   
                 Fujun Wang and   
                     Yufen Zhao   A DFT study of the enantioselective
                                  reduction of oxime ethers promoted by
                                  chiral spiroborate esters  . . . . . . . 1449--1459
                  Ka-Un Lao and   
                Timm Lankau and   
                Teng-I Fang and   
               Jian-Wei Zou and   
                    Chin-Hui Yu   Interstitial water and the formation of
                                  low barrier hydrogen bonds: a
                                  computational model study  . . . . . . . 1460--1472
              Zi-Long Zhang and   
                  Lu-Yi Zou and   
                 Ai-Min Ren and   
              Chun-Gang Min and   
                   Ying Sun and   
                  Ying-Fang Liu   Theoretical investigations on electronic
                                  structures and photophysical properties
                                  of novel bridged triphenylamine
                                  derivatives  . . . . . . . . . . . . . . 1473--1490
                    Bo Jing and   
               Qingzhong Li and   
                 Baoan Gong and   
                     Ran Li and   
                 Zhenbo Liu and   
                  Wenzuo Li and   
               Jianbo Cheng and   
                   Jiazhong Sun   Hydrogen bond and $\sigma$-hole
                                  interaction in M$_2$C=S $\cdot \cdot
                                  \cdot$ HCN (M = H, F, Cl, Br, HO,
                                  H$_3$C, H$_2$N) complex: Dual roles of
                                  C=S group and substitution effect  . . . 1491--1498
                  Aimei Gao and   
                Guoliang Li and   
               David Finlow and   
                Hongyu Chen and   
                    Qian-Shu Li   A theoretical study of the dependence of
                                  the AS$_x$Si$_{6-}x$ cluster structures
                                  and properties on composition  . . . . . 1499--1506
Mario Vázquez-Villavicencio and   
              Andrea Aburto and   
                   Emilio Orgaz   The first steps of the Li-B-H cluster
                                  formation  . . . . . . . . . . . . . . . 1507--1513
                     Lei Yu and   
                 Yuhua Wang and   
             Zhengguo Huang and   
                Hongke Wang and   
                      Yumei Dai   Structures, vibrational frequencies,
                                  topologies, and energies of hydrogen
                                  bonds in cysteine-formaldehyde complexes 1514--1525
                 Nidhi Vyas and   
                Animesh K. Ojha   Investigation on transition states of
                                  [Alanine + M$^{2+}$] (M = Ca, Cu, and
                                  Zn) complexes: a quantum chemical study  1526--1536

International Journal of Quantum Chemistry
Volume 112, Number 6, March 15, 2012

             Ming-Xing Song and   
              Zeng-Xia Zhao and   
                  Wei Zhang and   
                Fu-Quan Bai and   
            Hong-Xing Zhang and   
                 Chia-Chung Sun   A CASSCF/CASPT2 study on the low-lying
                                  electronic states of the CH$_3$SS and
                                  its cation . . . . . . . . . . . . . . . 1537--1546
             Kanchan Sarkar and   
               Rahul Sharma and   
            S. P. Bhattacharyya   A constrained variational approach to
                                  the designing of low transport band gap
                                  materials: a multiobjective random
                                  mutation hill climbing method  . . . . . 1547--1558
             I. I. Guseinov and   
                 M. Ertürk   Use of noninteger $n$-generalized
                                  exponential type orbitals with
                                  hyperbolic cosine in atomic calculations 1559--1565
Hanífe Saraço\uglu and   
            Alaaddin Cukurovali   An experimental and theoretical approach
                                  to the molecular structure of
                                  3-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazono-1,3-dihydro- indol-2-one 1566--1578
         Rafael D. Benguria and   
            Gonzalo A. Bley and   
                   Michael Loss   A new estimate on the indirect Coulomb
                                  energy . . . . . . . . . . . . . . . . . 1579--1584
         S. Ö. Akdemir and   
             S. D. Eryilmaz and   
                E. Öztekin   New analytical expressions, symmetry
                                  relations and numerical solutions for
                                  the rotational overlap integrals . . . . 1585--1591
                 M. Hamzavi and   
                   A. A. Rajabi   Exact $S$-wave solution of the
                                  trigonometric Pöschl--Teller potential    1592--1597
                      Zhibin Du   Wiener indices of trees and monocyclic
                                  graphs with given bipartition  . . . . . 1598--1605
Alexander O. Mitrushchenkov and   
                 Guido Fano and   
          Roberto Linguerri and   
                 Paolo Palmieri   On the importance of orbital
                                  localization in QC-DMRG calculations . . 1606--1619
                   Atsushi Kubo   Gauge function optimization 2: An
                                  accurately solvable model  . . . . . . . 1620--1641
                  Haibin Li and   
                Shuixing Wu and   
                    Yi Liao and   
                Zhongmin Su and   
                   Yuhe Kan and   
                   Xueling Tang   Density functional theory studies on
                                  structures and absorption spectra of
                                  [Au(tpy)Cl]$^{2+}$ and its derivatives:
                                  Role of basis set, functional, solvent
                                  effect, and spin orbit effect  . . . . . 1642--1653
             Jian-Chao Song and   
               Hui-Ling Liu and   
             Zhong-Jun Zhou and   
                    Xu-Ri Huang   Theoretical study on the ion--molecule
                                  reaction of NH$^+$ with CH$_2$ O . . . . 1654--1666
                    P. Ravi and   
             Girish M. Gore and   
             Arun K. Sikder and   
                Surya P. Tewari   A DFT study on the structure-property
                                  relationship of
                                  aminonitropyrazole-2-oxides  . . . . . . 1667--1677
Fábio Dos Santos Grasel and   
Tiago Charão De Oliveira and   
Luiz Antonio Mazzini Fontoura and   
Italo José Da Cruz Rigotti and   
             Paulo Augusto Netz   $N$-arylamides and $N$-arylcarbamates
                                  N\bondCO internal rotation barrier study
                                  by molecular modeling  . . . . . . . . . 1678--1687
                     Xin He and   
              Jiaheng Zhang and   
                   Haixiang Gao   Theoretical thermochemistry: Enthalpies
                                  of formation of a set of
                                  nitrogen-containing compounds  . . . . . 1688--1700
            Marcus Lundberg and   
           Yoshio Nishimoto and   
                   Stephan Irle   Delocalization errors in a hubbard-like
                                  model: Consequences for
                                  density-functional tight-binding
                                  calculations of molecular systems  . . . 1701--1711
Pierre-François Loos and   
               Peter M. W. Gill   Leading-order behavior of the
                                  correlation energy in the uniform
                                  electron gas . . . . . . . . . . . . . . 1712--1716
                   Wei Song and   
                 Wen-Cai Lu and   
              Qing-Jun Zang and   
                 C. Z. Wang and   
                       K. M. Ho   Double icosahedron-based motif of Ni$_n$
                                  ($n = 20$--$30$) . . . . . . . . . . . . 1717--1724
           Kombiah Iyakutti and   
    Velappa Jayaraman Surya and   
Ratnavelu Rajeswarapalanichamy and   
              Yoshiyuki Kawazoe   Wigner crystallization of quadratically
                                  dispersing electrons in graphene . . . . 1725--1736
                 M. Cristea and   
                E. C. Niculescu   Off-center shallow donors in a spherical
                                  Si quantum dot with dielectric border    1737--1745
               Yujuan Huang and   
                  Tianming Wang   New graphical representation of a DNA
                                  sequence based on the ordered
                                  dinucleotides and its application to
                                  sequence analysis  . . . . . . . . . . . 1746--1757
           D. Teillet-Billy and   
                 N. Rougeau and   
          V. V. Ivanovskaya and   
                       V. Sidis   Erratum: Interaction of Atoms With
                                  Graphenic-Type Surfaces for the
                                  Chemistry of the Interstellar Medium:
                                  New Properties of H Dimers on the
                                  Surface  . . . . . . . . . . . . . . . . 1758--1758

International Journal of Quantum Chemistry
Volume 112, Number 7, April 5, 2012

             Petter Persson and   
                Tore Brinck and   
                   Roland Lindh   Introduction . . . . . . . . . . . . . . 1759--1759
                      Anonymous   List of Participants . . . . . . . . . . 1760--1767
            Samuel Genheden and   
   Pär Söderhjelm and   
                       Ulf Ryde   Transferability of conformational
                                  dependent charges from protein
                                  simulations  . . . . . . . . . . . . . . 1768--1785
          Robert Kretschmer and   
              Daniel Kinzel and   
        Leticia González   The role of hydrogen bonds in
                                  protein--ligand interactions. DFT
                                  calculations in
                                  1,3-dihydrobenzimidazole-2 thione
                                  derivatives with glycinamide as model
                                  HIV RT inhibitors  . . . . . . . . . . . 1786--1795
               Mathias Kula and   
               Lars Ojamäe   A theoretical study of the electronic
                                  structure of GaN nanorods  . . . . . . . 1796--1802
Leny Álvarez-Falcón and   
                   Luis Vicente   Dynamic Monte Carlo simulations of NO
                                  decomposition on Pt(100):
                                  Temperature-programmed desorption
                                  spectra  . . . . . . . . . . . . . . . . 1803--1809
      Alessandro Costantini and   
   Margarita Albertí and   
            Fernando Pirani and   
               Antonio Lagan\`a   A molecular dynamics study of sodium
                                  dodecyl sulfate-methane system in water
                                  using the improved Lennard Jones
                                  formulation  . . . . . . . . . . . . . . 1810--1817
                 S. Rampino and   
                    A. Lagan\`a   Bond order uniform grids for quantum
                                  reactive scattering  . . . . . . . . . . 1818--1828
                   Sven Larsson   Microscopic theory for insulator to
                                  metal transition in cuprates . . . . . . 1829--1837
                C. Butchosa and   
                   S. Simon and   
                  A. A. Voityuk   Conformational dependence of the
                                  electronic coupling in
                                  guanine--tryptophan complexes: A DFT
                                  study  . . . . . . . . . . . . . . . . . 1838--1843
                A. Magliano and   
                 M. Anselmi and   
                     A. Di Nola   Molecular dynamics study of aggregation
                                  of amyloidogenic peptides in explicit
                                  water  . . . . . . . . . . . . . . . . . 1844--1851
                Annika Lenz and   
                  Anna Pohl and   
           Lars Ojamäe and   
                 Petter Persson   Computational study of the catalytic
                                  effect of platinum on the decomposition
                                  of DNT . . . . . . . . . . . . . . . . . 1852--1858

International Journal of Quantum Chemistry
Volume 112, Number 8, April 15, 2012

                 Steve Scheiner   Introduction . . . . . . . . . . . . . . 1859--1859
                      Anonymous   List of contributors . . . . . . . . . . 1860--1861
         Robert J. O'reilly and   
                Amir Karton and   
                      Leo Radom   N H and N Cl homolytic bond dissociation
                                  energies and radical stabilization
                                  energies: An assessment of theoretical
                                  procedures through comparison with
                                  benchmark-quality W2w data . . . . . . . 1862--1878
                 Steve Scheiner   Evaluation of DFT methods to study
                                  reactions of benzene with OH radical . . 1879--1886
          M. Monge-Palacios and   
                  C. Rangel and   
             J. C. Corchado and   
      J. Espinosa-García   Analytical potential energy surface for
                                  the reaction with intermediate complexes
                                  NH$_3$ $+$ Cl $\rightarrow$ NH$_2$ $+$
                                  HCl: Application to the kinetics study   1887--1903
                 Antonija Lesar   Product channels in the reaction of the
                                  CH$_3$ SO radical with NO$_2$: DFT and
                                  ab initio studies  . . . . . . . . . . . 1904--1912
               Joonghan Kim and   
                 Hyotcherl Ihee   Theoretical study on the reaction of
                                  butadiynyl radical (C$_4$H) with
                                  ethylene (C$_2$H$_4$) to form C$_6$H$_4$
                                  and H  . . . . . . . . . . . . . . . . . 1913--1925
                    Bo Long and   
             Zheng-Wen Long and   
                 Yi-Bo Wang and   
              Wei-Jun Zhang and   
              Chao-Yun Long and   
                   Shui-Jie Qin   Theoretical study on HO$_2$-initiated
                                  atmospheric oxidation of halogenated
                                  carbonyls  . . . . . . . . . . . . . . . 1926--1935
              Emily Burrell and   
             Jared C. Clark and   
                Mathew Snow and   
               Heidi Dumais and   
            Seong-cheol Lee and   
            Brad J. Nielson and   
              Derek Osborne and   
    Lucia Salamanca-cardona and   
                 Logan Zemp and   
             Ryan S. Dabell and   
                Jaron C. Hansen   Computational study of hexanal peroxy
                                  radical--water complexes . . . . . . . . 1936--1944
                    Fei Jin and   
             Rubik Asatryan and   
             Joseph W. Bozzelli   Thermodynamic and kinetic analysis on
                                  the reaction of dimethyl sulfide radical
                                  with oxygen  . . . . . . . . . . . . . . 1945--1958
              Xavier Lories and   
          Jacques Vandooren and   
                 Daniel Peeters   Isomerization of dehydrofulvene radicals
                                  to the phenyl radical, and application
                                  to the growth of polycyclic aromatic
                                  hydrocarbons . . . . . . . . . . . . . . 1959--1967
         Yoshinori Murakami and   
              Tatsuo Oguchi and   
          Kohtaro Hashimoto and   
           Akihiro Nakamura and   
             Yasuyuki Sakai and   
                 Hiromitsu Ando   Density functional study of the
                                  phenylethyl $+$ O$_2$ reaction: Kinetic
                                  analysis for the low-temperature
                                  autoignition of ethylbenzenes  . . . . . 1968--1983
      Guzel G. Garifzianova and   
       Grigorii M. Khrapkovskii   Theoretical study of the fragmentation
                                  and isomerization of ethyltoluene
                                  radical cations  . . . . . . . . . . . . 1984--1989
           Maciej Szaleniec and   
     Aleksander Salwi\'nski and   
            Tomasz Borowski and   
              Johann Heider and   
              Ma\lgorzata Witko   Quantum chemical modeling studies of
                                  ethylbenzene dehydrogenase activity  . . 1990--1999
             Amarjeet Yadav and   
                   P. C. Mishra   Quantum theoretical study of mechanism
                                  of the reaction between guanine radical
                                  cation and carbonate radical anion:
                                  Formation of 8-oxoguanine  . . . . . . . 2000--2008
        Zoran S. Markovi\'c and   
        Svetlana Markovi\'c and   
Jasmina M. Dimitri\'c Markovi\'c and   
             Dejan Milenkovi\'c   Structure and reactivity of baicalein
                                  radical cation . . . . . . . . . . . . . 2009--2017
            Élise Dumont   One-electron addition on short-loop
                                  selenylsulfide and diselenide-linked
                                  biomolecules: From diethyldichalcogens
                                  to Grx3-like selenopeptides  . . . . . . 2018--2029

International Journal of Quantum Chemistry
Volume 112, Number 9, May 5, 2012

                Carlo Adamo and   
            Vincenzo Barone and   
              Gilberte Chambaud   Preface  . . . . . . . . . . . . . . . . 2031--2031
                  A. Dhouib and   
              M. Abderrabba and   
                 K. Essalah and   
                  V. Brites and   
                     M. Hochlaf   DFT and Ab Initio calculations of
                                  spectroscopic properties of
                                  tetramethyltin and of its cation . . . . 2032--2042
                Denis Jacquemin   Spectroscopic properties of mono- and
                                  bis-azopyrroles  . . . . . . . . . . . . 2043--2050
             Vincent Brites and   
   Céline Léonard   CCSD(T)-F12 investigations on HBNH and
                                  its isotopologues  . . . . . . . . . . . 2051--2061
           Tangui Le Bahers and   
    Thierry Pauporté and   
             Fabrice Odobel and   
Frédéric Labat and   
                 Ilaria Ciofini   Promising anchoring groups for ZnO-based
                                  hybrid materials: a periodic density
                                  functional theory investigation  . . . . 2062--2071
               Julien Preat and   
          Catherine Michaux and   
    Jean-Marie André and   
              Eric A. Perp\`ete   Pyrrolidine-based dye-sensitized solar
                                  cells: a time-dependent density
                                  functional theory investigation of the
                                  excited state electronic properties  . . 2072--2084
              Houari Brahim and   
             Chantal Daniel and   
                   Ali Rahmouni   Spin--orbit absorption spectroscopy of
                                  transition metal hydrides: A TD--DFT and
                                  MS-CASPT2 study of HM(CO)$_5$ (M $=$ Mn,
                                  Re)  . . . . . . . . . . . . . . . . . . 2085--2097
               Y. Noël and   
            M. De La Pierre and   
                 L. Maschio and   
            M. Rérat and   
      C. M. Zicovich-Wilson and   
                      R. Dovesi   Electronic structure, dielectric
                                  properties and infrared vibrational
                                  spectrum of fayalite: An ab initio
                                  simulation with an all-electron Gaussian
                                  basis set and the B3LYP functional . . . 2098--2108
             Tiziana Marino and   
              Matej Pavelka and   
           Marirosa Toscano and   
                     Nino Russo   Structural and binding properties of
                                  metal ion chelators relevant to
                                  Alzheimer's disease. A theoretical
                                  investigation  . . . . . . . . . . . . . 2109--2114
          Panaghiotis Karamanis   The Importance of the DFT method on the
                                  computation of the second
                                  hyperpolarizability of semiconductor
                                  clusters of increasing size: a critical
                                  analysis on prolate aluminum phosphide
                                  clusters . . . . . . . . . . . . . . . . 2115--2125
         Inés Corral and   
        Al Mokhtar Lamsabhi and   
           Otilia Mó and   
     Manuel Yáñez   Infrared spectra of charge-solvated
                                  versus salt-bridge conformations of
                                  glycine-, serine-, and
                                  cysteine-Ca$^{2+}$ complexes . . . . . . 2126--2134
            Denis Jacquemin and   
                    Carlo Adamo   Basis set and functional effects on
                                  excited-state properties: Three bicyclic
                                  chromogens as working examples . . . . . 2135--2141
      José V. Correa and   
                Pablo Jaque and   
             Paul Geerlings and   
    Alejandro Toro-Labbé   Electronic activity in chelotropic and
                                  cycloaddition reactions  . . . . . . . . 2142--2153
                Sameh Ayadi and   
              Pierre Mignon and   
           Manef Abderrabba and   
                Henry Chermette   Theoretical study of the polymerization
                                  of $p$-tert-butyl-anisol . . . . . . . . 2154--2159
           Matteo Ferrabone and   
            Bernard Kirtman and   
         Valentina Lacivita and   
        Michel Rérat and   
            Roberto Orlando and   
                 Roberto Dovesi   Vibrational contribution to static and
                                  dynamic (hyper)polarizabilities of
                                  zigzag BN nanotubes calculated by the
                                  finite field nuclear relaxation method   2160--2170
                E. Amzallag and   
                  D. Ehinon and   
                H. Martinez and   
            M. Rérat and   
                    I. Baraille   Ab initio electron energy-loss spectra
                                  and depolarization effects: Application
                                  to carbon nanotubes  . . . . . . . . . . 2171--2184
            Vincenzo Barone and   
       Ma\lgorzata Biczysko and   
              Julien Bloino and   
     Monika Borkowska-Panek and   
              Ivan Carnimeo and   
                    Pawel Panek   Toward anharmonic computations of
                                  vibrational spectra for large molecular
                                  systems  . . . . . . . . . . . . . . . . 2185--2200
        P. Cassam-Chena\"\i and   
                  Y. Bouret and   
                     M. Rey and   
              S. A. Tashkun and   
              A. V. Nikitin and   
                Vl. G. Tyuterev   Ab initio effective rotational
                                  Hamiltonians: a comparative study  . . . 2201--2220
       Philippe Carbonniere and   
          Sandrine Thicoipe and   
              Thibault Very and   
                 Xavier Assfeld   Vibrational analysis beyond the
                                  harmonicity from Ab initio molecular
                                  dynamics: Case of cytosine in its
                                  anhydrous and aqueous forms  . . . . . . 2221--2230
                George Maroulis   Quantifying the performance of
                                  conventional DFT methods on a class of
                                  difficult problems: The interaction
                                  (hyper)polarizability of two water
                                  molecules as a test case . . . . . . . . 2231--2241

International Journal of Quantum Chemistry
Volume 112, Number 10, May 15, 2012

                   C. Liang and   
                  J. W. Luo and   
                   R. F. Li and   
                       N. H. Tu   A visual representation for RNA
                                  secondary structure and its application  2243--2255
          Christian Brouder and   
Gérard H. E. Duchamp and   
Frédéric Patras and   
    Gábor Z. Tóth   The Rayleigh--Schrödinger perturbation
                                  series of quasi-degenerate systems . . . 2256--2266
              Lionello Pogliani   Modeling of properties of amino acids
                                  with random, semirandom, and molecular
                                  connectivity descriptors . . . . . . . . 2267--2274
     Bahram Ghalami-Choobar and   
          Hamid Dezhampanah and   
             Paria Nikparsa and   
             Ali Ghiami-Shomami   Theoretical calculation of the pK$_a$
                                  values of some drugs in aqueous solution 2275--2280
          Agnieszka Brzyska and   
            Micha\l Jaszu\'nski   Coupled cluster and DFT calculations of
                                  $^{14}N$ nuclear quadrupole coupling
                                  constants  . . . . . . . . . . . . . . . 2281--2286
              Fariba Nazari and   
                  Narjes Ansari   Adsorption of polyfunctional
                                  5-fluorouracil and
                                  2,4-dithio-5-fluorouracil on Au(111)
                                  surface: Structure, energy, and
                                  electronic transmission  . . . . . . . . 2287--2293
            Hafida Chemouri and   
        Sidi Mohamed Mekelleche   Density functional theory study of the
                                  regio- and stereoselectivity of
                                  Diels--Alder reactions of
                                  5-Aryl-2-pyrones . . . . . . . . . . . . 2294--2300
                W. Grant Cooper   Coherent states as consequences of
                                  keto-amino $\rightarrow$ enol-imine
                                  hydrogen bond arrangements driven by
                                  quantum uncertainty limits on amino DNA
                                  protons  . . . . . . . . . . . . . . . . 2301--2323
Daniel Augusto Barra de Oliveira and   
Marçal de Oliveira Neto and   
      João B. L. Martins   Theoretical study of disubstituted
                                  pyrrolopyrimidines as focal adhesion
                                  kinase inhibitors  . . . . . . . . . . . 2324--2329
                Yushuang Li and   
                 Yufang Qin and   
               Xiaoqi Zheng and   
                       Yu Zhang   Three-unit semicircles curve: a compact
                                  $3$D graphical representation of DNA
                                  sequences based on classifications of
                                  nucleotides  . . . . . . . . . . . . . . 2330--2335
            Chang-Liang Sun and   
               Chang-Sheng Wang   Cooperative influence of water binding
                                  to peptides by NH \dottedbond OH$_2$ and
                                  C O \dottedbond HOH hydrogen bonds:
                                  Study by Ab Initio calculations  . . . . 2336--2341
       Alexandru T. Balaban and   
                 Milan Randi\'c   Erratum: Ring signatures for benzenoids
                                  with up to seven rings, Part 2:
                                  Pericondensed systems  . . . . . . . . . 2342--2342

International Journal of Quantum Chemistry
Volume 112, Number 11, June 5, 2012

                   Jun Song and   
                Hong-Yi Fan and   
                 Hong-Chun Yuan   Wavelet transform of quantum chemical
                                  states . . . . . . . . . . . . . . . . . 2343--2347
           Fahrettin Gogtas and   
            Ezman Karabulut and   
            Tomokazu Tanaka and   
       Toshiyuki Takayanagi and   
                   Rukiye Tutuk   Real wave packet and flux analysis
                                  studies of the H $+$ F$_2$ $\rightarrow$
                                  HF $+$ F reaction  . . . . . . . . . . . 2348--2354
            Roman F. Nalewajski   Direct (through-space) and indirect
                                  (through-bridge) components of the
                                  chemical bond multiplicities . . . . . . 2355--2370
     Ahmad Khalid Raza Khan and   
          Suhail Ahmad Khan and   
               Sunil Mishra and   
              Tajuddin Khan and   
           Mohiuddin Ansari and   
             Badshah Hasan Khan   Receptor binding affinity based
                                  comparative QSAR study of testosterone
                                  derivatives  . . . . . . . . . . . . . . 2371--2377
              Heidar Raissi and   
                Mehdi Yoosefian   Substituent effect on the reaction
                                  mechanism of proton transfer in
                                  formamide  . . . . . . . . . . . . . . . 2378--2381
        Edgardo J. Saavedra and   
       Sebastian A. Andujar and   
         Fernando D. Suvire and   
           Miguel A. Zamora and   
           Monica L. Freile and   
               Ricardo D. Enriz   Multistep conformational interconversion
                                  mechanism of cyclododecane. A simple and
                                  fast analysis using potential energy
                                  curves . . . . . . . . . . . . . . . . . 2382--2391
                    Hasan Tanak   Density functional computational studies
                                  on
                                  2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol  2392--2402
                  C. Ghanmi and   
               M. Farjallah and   
                    H. Berriche   Theoretical study of low-lying
                                  electronic states of the LiRb$^+$
                                  molecular ion: Structure, spectroscopy
                                  and transition dipole moments  . . . . . 2403--2410
             A. V. Turbiner and   
               H. Medel Cobaxin   Critical charges of simple Coulomb
                                  molecular systems: One-two electron case 2411--2421
                     Yan Su and   
                    Li-Hua Kang   Theoretical studies of ground and
                                  excited electronic states in a series of
                                  heteroleptic iridium complexes using
                                  density functional theory  . . . . . . . 2422--2428
               Qingzhong Li and   
                     Hui Li and   
               Jianhui Gong and   
                  Wenzuo Li and   
                   Jianbo Cheng   Competitive interaction between halogen
                                  and hydrogen bonds in NH$_2$Br\bond HOX
                                  (X $=$ F, Cl, and Br) complex  . . . . . 2429--2434
                  Maria Rudbeck   Basis set dependence of phosphate
                                  frequencies in density functional theory
                                  calculations . . . . . . . . . . . . . . 2435--2439
              Charles A. Taylor   Book Review  . . . . . . . . . . . . . . 2440--2440

International Journal of Quantum Chemistry
Volume 112, Number 12, June 15, 2012

                   A. Palma and   
                   M. Villa and   
                    L. Sandoval   On the time-dependent solutions of the
                                  Schrödinger's equation. II. The one-mode
                                  field perturbed harmonic oscillator  . . 2441--2443
                E. Voronkov and   
               V. Rossikhin and   
                S. Okovytyy and   
                A. Shatckih and   
               V. Bolshakov and   
                 J. Leszczynski   Novel physically adapted STO##-3G basis
                                  sets. Efficiency for prediction of
                                  second-order electric and magnetic
                                  properties of aromatic hydrocarbons  . . 2444--2449
            Fahimeh Shojaie and   
               Maryam Dehestani   Vibrational mode analysis for the
                                  multichannel reaction of CH$_3$Cl $+$ OH 2450--2455
             Milan Randi\'c and   
        Damir Vuki\vcevi\'c and   
            Marjana Novi\vc and   
              Dejan Plav\vsi\'c   $\pi$-Electron currents in larger fully
                                  aromatic benzenoids  . . . . . . . . . . 2456--2462
                Susmita Kar and   
            S. P. Bhattacharyya   Exploring sequential quantum adiabatic
                                  switching across supersymmetric partners
                                  for finding the eigenstates of a system  2463--2474
                  Yan Xiong and   
              Shuting Zhang and   
                 Xuege Ling and   
                   Xu Zhang and   
                    Jinyue Wang   Theoretical investigation on identical
                                  anionic halide-exchange SN$_2$ reaction
                                  processes on N-haloammonium cation
                                  NH$_3$X $+$ (X = F, Cl, Br, and I) . . . 2475--2481
          Guo-Qing Huang-Fu and   
                 Min-Cang Zhang   Exact solution of the modified
                                  Pöschl--Teller potential in the
                                  tridiagonal representation . . . . . . . 2482--2485
            Giovanni Micera and   
               Eugenio Garribba   The effect of the functional, basis set,
                                  and solvent in the simulation of the
                                  geometry and spectroscopic properties of
                                  VIVO$^{2+}$ complexes. chemical and
                                  biological applications  . . . . . . . . 2486--2498
                 Wen-Zuo Li and   
                 Yu-Wei Pei and   
                 F.-F. Geng and   
              Jian-Bo Cheng and   
              Qing-Zhong Li and   
                    Bao-An Gong   Theoretical prediction on HAlS$^+$ and
                                  HSAl$^+$ cations using
                                  multiconfiguration second-order
                                  perturbation theory  . . . . . . . . . . 2499--2503
                Oriana Brea and   
       Marcos Loroño and   
              Edgar Marquez and   
               Jose R. Mora and   
              Tania Cordova and   
               Gabriel Chuchani   Theoretical study of methoxy group
                                  influence in the gas-phase elimination
                                  kinetics of methoxyalkyl chlorides . . . 2504--2514
                Yan-Li Ding and   
                   En-Bo Li and   
                   Li-Dong Gong   Dynamic changing features of the
                                  molecular face for interaction of a rare
                                  gas atom with a hydrogen molecule  . . . 2515--2524
                 Weixiao Ji and   
                   Chenglin Luo   Structures, magnetic properties, and
                                  electronic counting rule of
                                  metals-encapsulated cage-like
                                  M$_2$Si$_{18}$ (M $=$ Ti--Zn) clusters   2525--2531
                 Huanwen Wu and   
                 Ning Zhang and   
                  Zhiji Cao and   
              Hongming Wang and   
                    Sanguo Hong   The adsorption of CO$_2$, H$_2$CO$_3$,
                                  HCO$^{3-}$ and CO$_3^{2-}$ on Cu$_2$O
                                  (111) surface: First-principles study    2532--2540

International Journal of Quantum Chemistry
Volume 112, Number 13, July 5, 2012

               Yan-Ke Jiang and   
                   Jian-Hui Liu   DFT studies of cobalt hydride
                                  intermediate on cobaloxime-catalyzed
                                  H$_2$ evolution pathways . . . . . . . . 2541--2546
                       R. Cammi   Coupled-cluster theory for the
                                  polarizable continuum model. III. A
                                  response theory for molecules in
                                  solution . . . . . . . . . . . . . . . . 2547--2560
                  Anita Das and   
       Debasis Mukhopadhyay and   
          Satrajit Adhikari and   
                   Michael Baer   The adiabatic-to-diabatic transformation
                                  angle and the Berry phase for coupled
                                  Jahn--Teller/Renner--Teller systems: The
                                  F $+$ H$_2$ as a case study  . . . . . . 2561--2570
           K. J. de Almeida and   
              T. C. Ramalho and   
                M. C. Alves and   
                     O. Vahtras   Theoretical insights into the visible
                                  near-infrared absorption spectra of
                                  Bis(hexafluoroacetylacetonate)
                                  copper(II) in pyridine . . . . . . . . . 2571--2577
                  P. Bordat and   
     D. Bégué and   
                   R. Brown and   
                 A. Marbeuf and   
                   H. Cardy and   
                    I. Baraille   The IR spectrum of supercritical water:
                                  Combined molecular dynamics/quantum
                                  mechanics strategy and force field for
                                  cluster sampling . . . . . . . . . . . . 2578--2584
                    Qin Xie and   
           Qiang-Qiang Meng and   
             Gui-Lin Zhuang and   
              Jian-Guo Wang and   
                   Xiao-Nian Li   Water oxidation on N-Doped TiO$_2$
                                  nanotube arrays  . . . . . . . . . . . . 2585--2590
              M. G. Velarde and   
                 L. Brizhik and   
          A. P. Chetverikov and   
                L. Cruzeiro and   
                 W. Ebeling and   
                  G. Röpke   Quartic lattice interactions,
                                  soliton-like excitations, and electron
                                  pairing in one-dimensional anharmonic
                                  crystals . . . . . . . . . . . . . . . . 2591--2598
Natarajan Sathiyamoorthy Venkataramanan   Microsolvation of DMSO: Density
                                  functional study on the structure and
                                  polaraizabilities  . . . . . . . . . . . 2599--2606
                M.-Y. Zhang and   
                 J.-Y. Wang and   
                  C.-S. Lin and   
                    W.-D. Cheng   First-principles simulations of two
                                  photon absorption spectra of dynamic
                                  structural chromophores in green
                                  fluorescent protein  . . . . . . . . . . 2607--2614

International Journal of Quantum Chemistry
Volume 112, Number 14, July 15, 2012

                De-Heng Shi and   
                 Wen-Tao Li and   
               Jin-Feng Sun and   
                Zun-Lue Zhu and   
                    Yu-Fang Liu   Spectroscopic constants and molecular
                                  properties of the X$^2$ $\Pi$ and a$^4$
                                  $\Sigma^-$ electronic states of the SiF
                                  radical  . . . . . . . . . . . . . . . . 2615--2622
                S. M. Azami and   
               M. Kheirmand and   
                      G. Rezaei   Local angular momentum as ring strain
                                  descriptor . . . . . . . . . . . . . . . 2623--2626
               Xiaoxu Jiang and   
                Xinlu Cheng and   
                Guanyu Chen and   
                     Hong Zhang   Diffusion Monte Carlo study of the
                                  hydrogen molecules adsorbed on
                                  C$_4$H$_3$Li . . . . . . . . . . . . . . 2627--2631
                  Burke Ritchie   Calculation of a divergence-free Lamb
                                  shift  . . . . . . . . . . . . . . . . . 2632--2636
  Alejandro Morales-Bayuelo and   
                Juan Torres and   
            Ricardo Vivas-Reyes   Quantum molecular similarity analysis
                                  and quantitative definition of
                                  catecholamines with respect to biogenic
                                  monoamines associated: Scale alpha and
                                  beta of quantitative convergence . . . . 2637--2642
              Mikhayl F. Budyka   Does one-photon photocyclization of
                                  trans-diarylethylenes involve adiabatic
                                  trans-to-cis photoisomerization?
                                  Potential energy surface calculations
                                  for 1-styrylnaphthalene  . . . . . . . . 2643--2649
            Liliana Mammino and   
             Mwadham M. Kabanda   Computational study of the patterns of
                                  weaker intramolecular hydrogen bonds
                                  stabilizing acylphloroglucinols  . . . . 2650--2658
          Andrii O. Gerasov and   
            Iffat H. Nayyar and   
      Artëm E. Masunov and   
          Olga V. Przhonska and   
       Olexiy D. Kachkovsky and   
           Dmytro O. Melnyk and   
        Olexiy B. Ryabitsky and   
         Olexander O. Viniychuk   Solitonic waves in polyene dications and
                                  principles of charge carrier
                                  localization in $\pi$-conjugated organic
                                  materials  . . . . . . . . . . . . . . . 2659--2667
                    S. Arif and   
             Iftikhar Ahmad and   
                    B. Amin and   
                     M. Maqbool   Robust half-metallicity of AlCoN and
                                  AlNiN  . . . . . . . . . . . . . . . . . 2668--2674
      Reza Izadi Najafabadi and   
 Mohammad Reza Housaindokht and   
Mohammad Sadegh Sadeghi Googheri and   
          Mohsen Sargolzaei and   
               Mohammad Izadyar   The influence of hydrophobic amino acid
                                  side groups on the acidity of the
                                  aromatic imidazole ring of histidine: a
                                  theoretical study  . . . . . . . . . . . 2675--2680
  Alejandro Morales-Bayuelo and   
              Rosa Baldiris and   
                Juan Torres and   
             Juan E. Torres and   
            Ricardo Vivas-Reyes   Theoretical study of the chemical
                                  reactivity and molecular quantum
                                  similarity in a series of derivatives of
                                  2-adamantyl-thiazolidine-4-one using
                                  density functional theory and the
                                  topo-geometrical superposition approach  2681--2687
                   S. Fritzsche   Relativistic many-body theory: a new
                                  field-theoretical approach . . . . . . . 2688--2689
            Jens Peder Dahl and   
        Thomas Jòrgensen   Erratum: On the Dirac--Kepler problem.
                                  The Johnson--Lippmann operator,
                                  supersymmetry, and normal-mode
                                  representations  . . . . . . . . . . . . 2690--2690

International Journal of Quantum Chemistry
Volume 112, Number 15, August 5, 2012

              Mykhaylo Krykunov   Impurity Hamiltonian for transition
                                  metal complexes based on the exact
                                  exchange for correlated electrons hybrid
                                  functional . . . . . . . . . . . . . . . 2691--2700
                 M. Hamzavi and   
               A. A. Rajabi and   
                   K.-E. Thylwe   The rotation-vibration spectrum of
                                  diatomic molecules with the Tietz--Hua
                                  rotating oscillator  . . . . . . . . . . 2701--2705
             Sabyasachi Kar and   
                       Y. K. Ho   Dispersion coefficients for Li$^+$--H
                                  and Li$^+$--He systems with Coulomb and
                                  screened Coulomb potentials  . . . . . . 2706--2709
               Ai-Jie Zhang and   
                   Guo-Zhong He   The investigation of nonadiabatic
                                  effects for the N $+$ ND $\rightarrow$
                                  N$_2$ + D reaction . . . . . . . . . . . 2710--2714
            Patrick Chaquin and   
          Claudine Gutlé   One-, two-, and three-electron bonding:
                                  an ``in vitro'' theoretical study using
                                  noninteger nuclear charges evidences the
                                  crucial role of electronegativity in the
                                  strength of symmetrical bonds  . . . . . 2715--2723
             Riadh Dardouri and   
                Khaled Issa and   
               Brahim Oujia and   
    Florent Xavier Gadéa   Theoretical study of the electronic
                                  structure of LiX and NaX (X $=$ Rb, Cs)
                                  molecules  . . . . . . . . . . . . . . . 2724--2734
               S. N. Derrar and   
            M. Sekkal-Rahal and   
                  K. Guemra and   
                  P. Derreumaux   Theoretical study on a series of
                                  push--pull molecules grafted on
                                  methacrylate copolymers serving for
                                  nonlinear optics . . . . . . . . . . . . 2735--2742
           Ahmad S. Shalabi and   
            Safaa Abdel Aal and   
        Wael S. Abdel Halim and   
                  Noha Abdullah   Spin quenching of Mn in complexes and CO
                                  binding with Mn deposited on MgO and CaO
                                  supports: DFT calculations . . . . . . . 2743--2751
         Melissa S. Caetano and   
       Teodorico C. Ramalho and   
          Douglas F. Botrel and   
      Elaine F. F. da Cunha and   
      Walclee Carvalho de Mello   Understanding the inactivation process
                                  of organophosphorus herbicides: a DFT
                                  study of glyphosate metallic complexes
                                  with Zn$^{2+}$, Ca$^{2+}$, Mg$^{2+}$,
                                  Cu$^{2+}$, Co$^{3+}$, Fe$^{3+}$,
                                  Cr$^{3+}$, and Al$^{3+}$ . . . . . . . . 2752--2762
              Andre D. Bandrauk   Book Review: \booktitleAdvances in
                                  quantum chemistry: Unstable states in
                                  the continuous spectra. Part 1, edited
                                  by C. A. Nicolaides and E. Brändas  . . . 2763--2763
          Erkki J. Brändas   Book Review: \booktitleNon-Hermitean
                                  quantum mechanics, by Nimrod Moiseyev    2764--2765
                  Y. X. Yao and   
                 C. Z. Wang and   
                       K. M. Ho   The benchmark of Gutzwiller density
                                  functional theory in hydrogen systems    2766--2766

International Journal of Quantum Chemistry
Volume 112, Number 16, August 15, 2012

                  Anita Das and   
           Debasis Mukhopadhyay   The adiabatic-to-diabatic transformation
                                  angle and topological phases for
                                  strongly interacting states: Solution
                                  with four states . . . . . . . . . . . . 2767--2774
  Hanife Saraço\uglu and   
            Alaaddin Cukurovali   Experimental and quantum chemical
                                  calculational studies on
                                  N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N$^\prime$-pyridin-3ylmethylene-hydrazine  2775--2781
              Heidar Raissi and   
            Mehdi Yoosefian and   
                Fariba Mollania   Comprehensive study of the interaction
                                  between hydrogen halides and methanol
                                  derivatives  . . . . . . . . . . . . . . 2782--2786
  Lakshmipathi Senthilkumar and   
            Tapan K. Ghanty and   
       Ponmalai Kolandaivel and   
                Swapan K. Ghosh   Hydrogen-bonded complexes of nicotine
                                  with simple alcohols . . . . . . . . . . 2787--2793
              Guozheng Zhao and   
                        Ming Lu   Theoretical investigation on the
                                  structures, densities, and detonation
                                  properties of
                                  polynitrotetraazaoctahydroanthracenes    2794--2800
            Edward A. Boudreaux   QR--SCMEH--MO calculations on the
                                  complex [Pt(SnCl$_3$)$_5$]$^{3-}$:
                                  Electronic structure, UV-visible
                                  spectrum, magnetic properties, and bond
                                  energy . . . . . . . . . . . . . . . . . 2801--2807
        Rafael Mejia-Urueta and   
Francisco Nuñez-Zarur and   
            Ricardo Vivas-Reyes   Density functional study on electronic
                                  structures and reactivity in
                                  carbazol-oxadiazole dyads used in
                                  organic light emitting diodes  . . . . . 2808--2815
               Hai-Feng Yin and   
                     Hong Zhang   Quantum mechanical study on plasmon
                                  resonances in small ring clusters  . . . 2816--2821
   Arnaldo Machado da Silva and   
         Sumana Chakraborty and   
        Puspitapallab Chaudhuri   Rayleigh light scattering from
                                  hydrogen-bonded dimers of small
                                  astrophysical molecules  . . . . . . . . 2822--2827
         Elton A. S. Castro and   
            Ricardo Gargano and   
      João B. L. Martins   Benzene--kaolinite interaction
                                  properties . . . . . . . . . . . . . . . 2828--2831
               Shang-Zhi Pu and   
                Ya-Nan Wang and   
                   Qiang He and   
               Xue-Pin Liao and   
              Wen-Hua Zhang and   
                         Bi Shi   Molecular level understanding of the
                                  role of aldehyde in
                                  vegetable-aldehyde--collagen
                                  cross-linking reaction . . . . . . . . . 2832--2839
 Sandy Pacheco-Ortín and   
Ricardo Gaitán Lozano and   
   Esther Agacino Valdés   Possible DNA damage by oxidation
                                  products of guanine: a density
                                  functional and electron propagator
                                  theoretical study  . . . . . . . . . . . 2840--2847

International Journal of Quantum Chemistry
Volume 112, Number 17, September 5, 2012

           Douglas J. Klein and   
         Eugene S. Kryachko and   
          Jerzy Leszczynski and   
             Octavio Novaro and   
               Jacques Soullard   Introduction . . . . . . . . . . . . . . 2849--2856
           Douglas J. Klein and   
             Eugene S. Kryachko   I. G. Kaplan: Curriculum vitae . . . . . 2857--2857
                 Ilya G. Kaplan   Early stage of the development of
                                  quantum chemistry without spin and its
                                  recent applications  . . . . . . . . . . 2858--2867
              Manuel Garcia and   
David Alejandro Hernández and   
        Patricia Guadarrama and   
                 Serguei Fomine   Complexes of C60 with cyclic
                                  oligoisothianaphthenes. A theoretical
                                  study  . . . . . . . . . . . . . . . . . 2868--2874
                John N. Murrell   The origins and later developments of
                                  molecular orbital theory . . . . . . . . 2875--2879
              Jacob Katriel and   
             Spyros I. Themelis   Hund's rule in the doubly excited states
                                  of the helium isoelectronic  . . . . . . 2880--2893
                Brian Sutcliffe   Some difficulties in considering
                                  rotation motion within the
                                  Born--Oppenheimer approximation for
                                  polyatomic molecules . . . . . . . . . . 2894--2903
          Mortko Kozhushner and   
            Leonid Trakhtenberg   Charge transfer in composites
                                  ``dielectric $+$ metal nanoparticles'':
                                  Effect of electric and magnetic fields   2904--2914
                  A. V. Luzanov   Some spin and spin-free aspects of
                                  Coulomb correlation in molecules . . . . 2915--2923
            Julia Bogdanova and   
               Olga B. Rodimova   Role of diffusion in the violation of
                                  the long-wave approximation in line
                                  wings  . . . . . . . . . . . . . . . . . 2924--2931
                 Yong Q. Li and   
  António J. C. Varandas   Accurate ab initio-based double
                                  many-body expansion adiabatic potential
                                  energy surface for the 2$^2$ A$^\prime$
                                  state of NH$_2$ by extrapolation to the
                                  complete basis set limit . . . . . . . . 2932--2939
            Enrico Clementi and   
              Giorgina Corongiu   Nonorthogonal orbitals; the
                                  Hartree--Fock--Heitler--London method
                                  and preliminary applications . . . . . . 2940--2946
                 Igor Topol and   
               Jack Collins and   
           Vladimir Mironov and   
         Alexander Savitsky and   
             Alexander Nemukhin   Modeling absorption of the kindling
                                  fluorescent protein with the neutral
                                  form of the chromophore  . . . . . . . . 2947--2951
Alejandro Ramírez-Solís and   
                 Octavio Novaro   Nonadditive effects on the stability of
                                  Be$_3$: a benchmark CASSCF $+$ averaged
                                  quadratic coupled cluster study of the
                                  equilateral and linear symmetrical
                                  configurations . . . . . . . . . . . . . 2952--2956
           Boris Tsukerblat and   
               Andrew Palii and   
      Juan M. Clemente-Juan and   
Alejandro Gaita-Ariño and   
               Eugenio Coronado   A symmetry adapted approach to the
                                  dynamic Jahn--Teller problem:
                                  Application to mixed-valence
                                  polyoxometalate clusters with Keggin
                                  structure  . . . . . . . . . . . . . . . 2957--2964
          Carmela Valdemoro and   
            Diego R. Alcoba and   
                    Luis M. Tel   Ionization and double-excitations within
                                  the framework of the $G$-particle-hole
                                  hypervirial equation method  . . . . . . 2965--2970
       Laura Delgado-Tellez and   
       Alvaro Valdés and   
              Rita Prosmiti and   
           Pablo Villarreal and   
         Gerardo Delgado-Barrio   HeI$_2$ interaction potential based on
                                  an interpolation scheme  . . . . . . . . 2971--2975
                S. P. Dolin and   
                A. A. Levin and   
              T. Yu. Mikhailova   A novel approach to coupled
                                  proton--phonon macroscopic system in
                                  H-bonded solids with strong low-barrier
                                  hydrogen bonds on the examples of
                                  KH$_2$PO$_4$ and KD$_2$PO$_4$  . . . . . 2976--2979
                      Anonymous   Cover Image, Volume 112, Issue 17  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 17 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 18, September 15, 2012

        Olga Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Electronic structure of a beryllium
                                  half-sandwich complex,
                                  Be($\eta^5$\dottedbondC$_5$H$_5$)  . . . 2981--2985
             Eugene S. Kryachko   Modeling molecular interactions by
                                  analytic potentials: Analytic
                                  perturbation treatment . . . . . . . . . 2986--2997
               L. P. Pitaevskii   On analytical properties of the
                                  diamagnetic permeability in the presence
                                  of the spatial dispersion  . . . . . . . 2998--3001
            Yu. V. Barsukov and   
               V. V. Porsev and   
                    A. V. Tulub   Comparison of zinc and magnesium
                                  clusters in their reaction with
                                  organochlorides: Toward a molecular
                                  picture of Grignard reagent formation    3002--3007
             Oleg A. Zhikol and   
               Oleg V. Shishkin   Estimating stacking interaction energy
                                  using atom in molecules properties:
                                  Homodimers of benzene and pyridine . . . 3008--3017
                 M. Grether and   
                M. de Llano and   
                V. V. Tolmachev   A generalized BEC picture of
                                  superconductors  . . . . . . . . . . . . 3018--3024
     Pablo Garcia-Fernandez and   
              Isaac B. Bersuker   Pseudo Jahn--Teller origin of bending
                                  distortions in Renner--Teller molecules
                                  and its spectroscopic implications . . . 3025--3032
Rubén E. Estrada-Salas and   
       Hector Barrón and   
        Ariel A. Valladares and   
Miguel José-Yacamán   Exploring the surface reactivity of Ag
                                  nanoparticles with antimicrobial
                                  activity: a DFT study  . . . . . . . . . 3033--3038
 Platon Valerievich Komarov and   
   Viktor Georgievich Plotnikov   Influence of intermolecular interactions
                                  on spectral-luminescent properties of a
                                  polyatomic molecule  . . . . . . . . . . 3039--3045
              Rafa\l Roszak and   
      Robert W. Góra and   
                Szczepan Roszak   The theoretical studies of interactions
                                  of the OH$^-$(H$_2$ O)$_n$ clusters
                                  evolution toward the hydroxide anion
                                  hydration  . . . . . . . . . . . . . . . 3046--3051
        Sergey Ph. Ruzankin and   
                Igor Lyskov and   
             Igor L. Zilberberg   Net spin and polarization components of
                                  the spin density for the single
                                  determinant in the basis of paired
                                  orbitals . . . . . . . . . . . . . . . . 3052--3058
     Alexandra Ya. Freidzon and   
          Andrei A. Safonov and   
  Alexander A. Bagaturyants and   
             Michael V. Alfimov   Solvatofluorochromism and twisted
                                  intramolecular charge-transfer state of
                                  the Nile red dye . . . . . . . . . . . . 3059--3067
           Fedor Y. Naumkin and   
                 David J. Wales   Beryllium cluster cages endohedrally
                                  doped by hydrogen: H$_2$@Be$_n$ ($8 \leq
                                  n \leq 14$)  . . . . . . . . . . . . . . 3068--3075
                 Elena F. Sheka   Computational strategy for graphene:
                                  Insight from odd electrons correlation   3076--3090
                   Lucjan Piela   Intermolecular interactions --- From
                                  some general features to conformational
                                  autocatalysis  . . . . . . . . . . . . . 3091--3097
                  S. Wilson and   
                     I. Huba\vc   On the representation matrices for the
                                  symmetric group adapted to electron-pair
                                  and electron-group wave functions using
                                  graphical methods of spin algebras . . . 3098--3109
      Vladimir Chashchikhin and   
               Elena Rykova and   
          Andrei Scherbinin and   
         Alexander Bagaturyants   DFT modeling of band shifts and widths
                                  in the absorption spectrum of a
                                  9-(diphenylamino)acridine/silica
                                  receptor center upon its interaction
                                  with gas-phase NH$_3$, C$_2$H$_5$OH, and
                                  (CH$_3$)$_2$CO molecules . . . . . . . . 3110--3118
              M. Ya. Amusia and   
          L. V. Chernysheva and   
                  E. Z. Liverts   Generalized oscillator strength of
                                  endohedral molecules . . . . . . . . . . 3119--3130
                      Anonymous   Cover Image, Volume 112, Issue 18  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 18 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 19, October 5, 2012

        Hélio Duarte and   
                  Sylvio Canuto   Proceedings of the 16th Brazilian
                                  symposium of theoretical chemistry . . . 3131--3131
  Rodrigo C. de M. Oliveira and   
           Glauco F. Bauerfeldt   Implementation of a variational code for
                                  the calculation of rate constants and
                                  application to barrierless dissociation
                                  and radical recombination reactions:
                                  CH$_3$OH $=$ CH$_3$ + OH . . . . . . . . 3132--3140
Márcio Oliveira Alves and   
Jessé Moreira Oliveira and   
Nelson Henrique Teixeira Lemes and   
        João Pedro Braga   From deflection function to potential
                                  energy: a Firsov approach critical
                                  analysis . . . . . . . . . . . . . . . . 3141--3146
    Renata X. D. Nascimento and   
Márcia K. D. L. Belarmino and   
     Nathália B. D. Lima   Hydrogen bonds between pyrazine and
                                  RCOOH (R = H, CH$_3$, and C$_6$H$_5$): a
                                  theoretical study  . . . . . . . . . . . 3147--3151
Alejandro López-Castillo   Prediction of boron--phosphorous
                                  nanographene-like material . . . . . . . 3152--3157
  Rubén H. Contreras and   
            Lucas C. Ducati and   
      Cláudio F. Tormena   Critical analysis of the through-space
                                  transmission of NMR J$_{FH}$ spin--spin
                                  coupling constants . . . . . . . . . . . 3158--3163
Deyse Valverde Gomes de Andrade and   
Aristóteles Góes-Neto and   
        Moacyr Comar Junior and   
         Alex Gutterres Taranto   Comparative modeling and QM/MM studies
                                  of cysteine protease mutant of Theobroma
                                  cacao  . . . . . . . . . . . . . . . . . 3164--3168
             Mario Barbatti and   
 Marco Antonio Chaer Nascimento   Does the H$^+_5$ hydrogen cluster exist
                                  in dense interstellar clouds?  . . . . . 3169--3173
            Marek Freindorf and   
                 Elfi Kraka and   
                  Dieter Cremer   A comprehensive analysis of hydrogen
                                  bond interactions based on local
                                  vibrational modes  . . . . . . . . . . . 3174--3187
 Hélio F. Dos Santos and   
            Mauro L. Franco and   
   Mateus F. Venâncio and   
       Dalva E. C. Ferreira and   
        Cleber P. A. Anconi and   
           Willian R. Rocha and   
           Wagner B. De Almeida   Prediction of conformational population
                                  of large cycloalkanes using ab initio
                                  correlated methods: Cycloundecane,
                                  cyclododecane, and cyclotridecane  . . . 3188--3197
     Luiz Alberto Terrabuio and   
          Roberto L. A. Haiduke   Electrostatic potentials and
                                  polarization effects in proton-molecule
                                  interactions by means of multipoles from
                                  the quantum theory of atoms in molecules 3198--3204
           Luciano N. Vidal and   
            Pedro A. M. Vazquez   CCSD study of anharmonic Raman cross
                                  sections of fundamental, overtone, and
                                  combination transitions  . . . . . . . . 3205--3215
 Guilherme Ferreira de Lima and   
 Cláudio de Oliveira and   
    Heitor Avelino de Abreu and   
   Hélio Anderson Duarte   Sulfuric and hydrochloric acid
                                  adsorption on the reconstructed sulfur
                                  terminated $(001)$ chalcopyrite surface  3216--3222
  João B. L. Martins and   
            Carlton A. Taft and   
                Elson Longo and   
      Elton A. S. de Castro and   
         Wiliam F. da Cunha and   
   José R. S. Politi and   
                Ricardo Gargano   ONIOM study of dissociated hydrogen and
                                  water on ZnO surface . . . . . . . . . . 3223--3227
Luiz Fernando Araujo Ferrão and   
       Orlando Roberto-Neto and   
Francisco Bolivar Correto Machado   CH$_3$OH $+$ 2H($^2$S$_g$) hydrogen
                                  abstraction reactions occurring in the
                                  presence of a copper tetramer: a DFT
                                  study  . . . . . . . . . . . . . . . . . 3228--3233
       Mateus J. F. Martins and   
            Ary R. Ferreira and   
        Elena Konstantinova and   
         Heitor A. de Abreu and   
           Wladmir F. Souza and   
        Sandra S. X. Chiaro and   
        Luís G. Dias and   
     Alexandre A. Leitão   Interactions between
                                  1-butyl-3-methylimidazolium
                                  tetrafluoroborate ionic liquid and
                                  $\gamma$-Al$_2$O$_3$ $(100)$ surface
                                  calculated by density functional theory  3234--3239
                  E. Borges and   
              D. C. Menezes and   
                    J. P. Braga   An ill-posed inverse problem in
                                  enzymatic kinetics: Jack-Bean urease
                                  denaturation by an anionic surfactant    3240--3245
      M. K. D. L. Belarmino and   
              N. B. D. Lima and   
                    M. N. Ramos   Hydrogen bonds between acetylene and
                                  formic acid: an ab initio study  . . . . 3246--3251
        Patrizia Calaminici and   
   Javier Carmona-Espindola and   
            Gerald Geudtner and   
         Andreas M. Köster   Static and dynamic polarizability of
                                  C$_{540}$ fullerene  . . . . . . . . . . 3252--3255
               Nelson H. Morgon   Enthalpies of formation of phosphorus
                                  and oxygen compounds determined by the
                                  correlation consistent composite
                                  approach . . . . . . . . . . . . . . . . 3256--3260
Verónica Ferraresi Curotto and   
              Reinaldo Pis Diez   Density functional study on the
                                  geometric features and growing pattern
                                  of B$_n$P$_m$ clusters with $n =
                                  1$--$4$, $m = 1$--$4$, $n + m \leq 5$    3261--3268
Daniely Verônica Viana Cardoso and   
Luiz Fernando de Araújo Ferrão and   
   Rene Felipe Keidel Spada and   
       Orlando Roberto-Neto and   
Francisco Bolivar Correto Machado   O($^3$P) $+$ CH$_3$SH reactions:
                                  Structures, energetics, and kinetics . . 3269--3275
                      Anonymous   Cover Image, Volume 112, Issue 19  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 19 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 20, October 15, 2012

                  Wenli Zou and   
            Michael Filatov and   
                  Dieter Cremer   Bond pseudorotation, Jahn--Teller, and
                                  pseudo-Jahn--Teller effects in the
                                  cyclopentadienyl cation and its
                                  pentahalogeno derivatives  . . . . . . . 3277--3288
María Florencia Martini and   
Edgardo Aníbal Disalvo and   
         Mónica Pickholz   Nicotinamide and picolinamide in
                                  phospholipid monolayers  . . . . . . . . 3289--3295
             Paulo Augusto Netz   Benzothiadiazoles as DNA intercalators:
                                  Docking and simulation . . . . . . . . . 3296--3302
                F. Fantuzzi and   
                L. Baptista and   
                A. B. Rocha and   
          H. M. Boechat-Roberty   Positive molecular ions and ion-neutral
                                  complexes in the gas phase: Structure
                                  and stability of
                                  C$_2$H$_4$O$_2^{+\cdot}$ and
                                  C$_2$H$_4$O$_2^{2+}$ isomers . . . . . . 3303--3311
    Caroline Jaskulski Rupp and   
            Jussane Rossato and   
Rogério José Baierle   First-principles study of oxidized
                                  BC$_2$ N nanotubes . . . . . . . . . . . 3312--3319
   Gabriel Costa A. da Hora and   
           Ricardo L. Longo and   
  João Bosco P. da Silva   Calculations of structures and reaction
                                  energy profiles of As$_2$O$_3$ and
                                  As$_4$O$_6$ species by quantum chemical
                                  methods  . . . . . . . . . . . . . . . . 3320--3324
   Paulo Cesar Peres de Andrade   Probability current in protein electron
                                  transfer: Löwdin population analysis  . . 3325--3332
         Ana Paula Carregal and   
           Moacyr Comar Jr. and   
   Stênio Nunes Alves and   
João Máximo de Siqueira and   
            Luciana A. Lima and   
         Alex Gutterres Taranto   Inverse virtual screening studies of
                                  selected natural compounds from cerrado  3333--3340
       M. Florencia Martini and   
         Mónica Pickholz   Molecular dynamics study of uncharged
                                  bupivacaine enantiomers in phospholipid
                                  bilayers . . . . . . . . . . . . . . . . 3341--3345
       Marcelo O. Rodrigues and   
         Marcos V. de Paula and   
        Kaline A. Wanderley and   
        Iane B. Vasconcelos and   
         Severino Alves Jr. and   
              Thereza A. Soares   Metal organic frameworks for drug
                                  delivery and environmental remediation:
                                  a molecular docking approach . . . . . . 3346--3355
Antonio Anderson Freitas Pinheiro and   
     Alex Gutterres Taranto and   
Angelo Amâncio Duarte and   
Aristóteles Góes Neto and   
Braz Tavares da Hora Júnior and   
Gonçalo Amarante Guimarães Pereira and   
Manoelito Coelho dos Santos Júnior and   
      Sandra Aparecida de Assis   Homology modeling studies of
                                  beta(1,3)-D-glucan synthase of
                                  \bionameMoniliophthora perniciosa  . . . 3356--3363
            N. B. H. Lozano and   
                K. C. Weber and   
              K. M. Honorio and   
             R. V. C. Guido and   
          A. D. Andricopulo and   
              A. B. F. Da Silva   Theoretical models for the
                                  antitrypanosomal activity of
                                  thiosemicarbazone derivatives  . . . . . 3364--3370
         W. F. D. Angelotti and   
              W. R. Batista and   
                  A. C. Granato   Vertical triple ionization with
                                  diffusion quantum Monte Carlo  . . . . . 3371--3373
        Kely Medeiros Turra and   
Kerly Fernanda Mesquita Pasqualoto and   
Silvia Berlanga de Moraes Barros   A novel set of $\beta$-N-biaryl ether
                                  sulfonamide hydroxamates as potential
                                  MMPs inhibitors: Molecular dynamics
                                  simulations and molecular properties
                                  evaluation . . . . . . . . . . . . . . . 3374--3389
Franco Henrique Andrade Leite and   
José Walkimar de Mesquita Carneiro and   
  Martha Teixeira de Araujo and   
           Moacyr Comar Jr. and   
         Alex Gutterres Taranto   Docking between natural peroxides and
                                  heme group by parametric method $6$  . . 3390--3397
José Rogério Araújo Silva and   
     Jerônimo Lameira and   
     Cláudio Nahum Alves   Insights for design of
                                  \bionameTrypanosoma cruzi GAPDH
                                  inhibitors: a QM/MM MD study of
                                  1,3-bisphospo-D-glyceric acid analogs    3398--3402
Nathália Magalhães Paixão and   
     Lucas Fagundes Esteves and   
Cleber Paulo Andrada Anconi and   
Clebio Soares Nascimento Jr. and   
  Wagner Batista De Almeida and   
Hélio Ferreira Dos Santos and   
Luiz Antônio Sodré Costa   Theoretical study of inclusion of a
                                  dinuclear platinum(II) complex in
                                  $\alpha$, $\beta$, and
                                  $\gamma$-cyclodextrins . . . . . . . . . 3403--3408
     Luiz A. C. Malbouisson and   
       Micael D. de Andrade and   
      Antonio M. de C. Sobrinho   Quadrupole moment of the hydrogen
                                  fluoride using the multireference
                                  Hartree--Fock CI method  . . . . . . . . 3409--3413
Luísa Silva Nangi dos Santos and   
        Milton Taidi Sonoda and   
Roseli Aparecida da Silva Gomes and   
Odonírio Abrahão Jr.   Molecular modeling of bioactive
                                  neuropeptides: Substrates of angiotensin
                                  I-converting enzyme  . . . . . . . . . . 3414--3420
          Thays C. M. Leite and   
        Ana L. F. de Barros and   
        Glaucio B. Ferreira and   
       Antonio C. O. Guerra and   
         Cássia C. Turci   Photoabsorption spectroscopy of dimethyl
                                  sulfoxide at the O1s, C1s, S2s, and S2p
                                  regions: a comparison with acetone . . . 3421--3433
 Cristina Aparecida Barboza and   
Pedro Antonio Muniz Vazquez and   
     Desmond Mac-Leod Carey and   
           Ramiro Arratia-Perez   A TD--DFT basis set and density
                                  functional assessment for the
                                  calculation of electronic excitation
                                  energies of fluorene . . . . . . . . . . 3434--3438
                      Anonymous   Cover Image, Volume 112, Issue 20  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 20 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 21, November 5, 2012

J. Raúl Álvarez-Idaboy and   
      Marcelo Galván and   
               Alberto Vela and   
     Claudio M. Zicovich-Wilson   Special Issue: Mexican Theoretical
                                  Physical Chemistry Meetings  . . . . . . 3439--3440
Adriana Pérez-González and   
                   Annia Galano   On the $^\cdot$OH and $^\cdot$OOH
                                  scavenging activity of
                                  3-methyl-1-pyridin-2-yl-5-pyrazolone:
                                  Comparisons with its parent compound,
                                  edaravone  . . . . . . . . . . . . . . . 3441--3448
Aida Mariana Rebollar-Zepeda and   
                   Annia Galano   First principles calculations of pK$_a$
                                  values of amines in aqueous solution:
                                  Application to neurotransmitters . . . . 3449--3460
Javier Carmona-Espíndola and   
      Roberto Flores-Moreno and   
         Andreas M. Köster   Static and dynamic first
                                  hyperpolarizabilities from
                                  time-dependent auxiliary density
                                  perturbation theory  . . . . . . . . . . 3461--3471
Jorge Rafael León-Carmona and   
                   Annia Galano   Free radical scavenging activity of
                                  caffeine's metabolites . . . . . . . . . 3472--3478
Romina Castañeda-Arriaga and   
         J. Raul Alvarez-Idaboy   Influence of the methylation degree on
                                  the rate constants of the $^\cdot$OH
                                  addition to alkenes and its temperature
                                  dependence . . . . . . . . . . . . . . . 3479--3483
Alejandro Ramírez-Solís and   
                  Laurent Maron   Nonharmonic vibrational effects in
                                  HgClOH: an MP2 Born--Oppenheimer
                                  molecular dynamics study . . . . . . . . 3484--3489
               Emilio Orgaz and   
                  Andrea Aburto   Hydrogen--hydrogen interaction in the
                                  LaNiInH$_{4\slash 3}$ hydride  . . . . . 3490--3497
M. Sánchez-Castellanos and   
                   R. Lemus and   
                M. Carvajal and   
         F. Pérez-Bernal   The potential energy surface of CO$_2$
                                  from an algebraic approach . . . . . . . 3498--3507
       Moises Cordova-Gomez and   
              Cristina Iuga and   
Juan Raúl Alvarez-Idaboy   Mechanisms and rate constants in the
                                  atmospheric oxidation of saturated
                                  esters by hydroxyl radicals: a
                                  theoretical study  . . . . . . . . . . . 3508--3515
       Francisco J. Tenorio and   
  Roberto Sato-Berrú and   
     José M. Saniger and   
            Ana Martínez   Is the donor--acceptor electronegativity
                                  a good indicator for the surface
                                  enhanced Raman scattering (SERS)?  . . . 3516--3524
Alexander Pérez de la Luz and   
              Cristina Iuga and   
Juan Raúl Alvarez-Idaboy and   
          Elba Ortíz and   
             Annik Vivier-Bunge   Tropospheric degradation of ethylene
                                  glycol monovinyl and divinyl ethers: a
                                  mechanistic and kinetic study  . . . . . 3525--3534
 A. Ramírez-Solís   The electronic spectrum of AgBr$_2$: Ab
                                  initio benchmark calculations on the
                                  $^2\Pi_u$ and $^2\Sigma_u^+$ charge
                                  transfer states including spin-orbit
                                  effects  . . . . . . . . . . . . . . . . 3535--3542
 Claudio M. Zicovich-Wilson and   
                Alessandro Erba   Beyond Wigner's theorems: the role of
                                  symmetry equivalences in quantum systems 3543--3551
Guillermo Nieto-Malagón and   
Julio M. Hernández-Pérez and   
           Rubicelia Vargas and   
                    Jorge Garza   Electrostatic potential effects of
                                  $\beta$-cyclodextrin on optical
                                  properties of the
                                  4-dimethyl-aminobenzonitrile . . . . . . 3552--3557
                      Anonymous   Cover Image, Volume 112, Issue 21  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 21 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 22, November 15, 2012

 A. Ramírez-Solís   The molecular structure of AgBr$_2$ and
                                  AgBr$_2^+$. A benchmark CASSCF, CASPT2,
                                  and averaged coupled pair functional
                                  study  . . . . . . . . . . . . . . . . . 3559--3563
      Mariano Méndez and   
          Andrés Cedillo   Stability and bonding in the
                                  borane--H$_2$ complexes  . . . . . . . . 3564--3569
José S. Durand-Niconoff and   
             Luis Cruz-Kuri and   
Jesús S. Cruz-Sánchez and   
             Myrna H. Matus and   
      Fernando R. Ramos-Morales   Relationship between local reactivity
                                  indices and the Hammett constant for
                                  isatoic anhydride and its derivatives    3570--3577
        Rodolfo O. Esquivel and   
Moyocoyani Molina-Espíritu and   
     Jesús S. Dehesa and   
         Juan Carlos Angulo and   
            Juan Antolín   Concurrent phenomena at the transition
                                  region of selected elementary chemical
                                  reactions: an information-theoretical
                                  complexity analysis  . . . . . . . . . . 3578--3586
Hilda Santillán-Vargas and   
José-Zeferino Ramírez and   
                Jorge Garza and   
               Rubicelia Vargas   Density-functional-theory study of
                                  $\alpha$-cyclodextrin inclusion
                                  complexes  . . . . . . . . . . . . . . . 3587--3593
         Jorge M. del Campo and   
José L. Gázquez and   
  Rodrigo J. Alvarez-Mendez and   
                   Alberto Vela   The reduced density gradient in atoms    3594--3598
             Diego Valencia and   
          Laura Peña and   
     Isidoro García-Cruz   Reaction mechanism of hydrogenation and
                                  direct desulfurization routes of
                                  dibenzothiophene-like compounds: a
                                  density functional theory study  . . . . 3599--3605
              Andrea Aburto and   
                   Emilio Orgaz   Hydrogen site occupation and electronic
                                  structure in the La$_2$Ni$_2$In
                                  intermetallic and hydrides . . . . . . . 3606--3611
                     Joel Ireta   Microsolvation effects on the stability
                                  of polyalanine in extended and
                                  polyproline II conformation  . . . . . . 3612--3617
            Felipe Aparicio and   
Nelly González-Rivas and   
                 Joel Ireta and   
                Arturo Rojo and   
           Laura I. Escobar and   
      Andrés Cedillo and   
          Marcelo Galván   Soft--soft interactions in the
                                  protein--protein recognition process:
                                  the K$^+$ channel-charybdotoxin case . . 3618--3623
        Patrizia Calaminici and   
Victor Daniel Domínguez-Soria and   
         Andreas M. Köster   Comparison of molecular graphs of
                                  Li$_n$, Na$_n$ and Cu$_n$ ($n = 2$--$5$)
                                  clusters obtained from the density and
                                  the molecular electrostatic potential    3624--3629
           Minhhuy Hô and   
Ramón Hernández-Lamoneda   Theoretical study of the agostic bond in
                                  Me$_2$ Al(tBu$_2$ pz)$_2$Li(THF) . . . . 3630--3636
  Marco Franco-Pérez and   
Luis I. Reyes-García and   
Rosario Moya-Hernández and   
  Rodolfo Gómez-Balderas   UV--Visible properties of oxicams in
                                  solution: a TD--DFT and experimental
                                  study  . . . . . . . . . . . . . . . . . 3637--3645
     Claudia Briones-Jurado and   
           Pablo de la Mora and   
   Esther Agacino-Valdés   Density functional theory study of
                                  Au$_n$ ($n = 1$--$5$) clusters supported
                                  on montmorillonite . . . . . . . . . . . 3646--3654
Graciela Bravo-Pérez and   
          Humberto Saint-Martin   A theoretical study of the confinement
                                  of methane in water clusters . . . . . . 3655--3660
                      Anonymous   Cover Image, Volume 112, Issue 22  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 22 . . . iii--iv

International Journal of Quantum Chemistry
Volume 112, Number 23, December 5, 2012

         Christoph R. Jacob and   
                  Markus Reiher   Spin in density-functional theory  . . . 3661--3684
                  Dafang Ji and   
             Yongcheng Wang and   
                  Yanzi Jin and   
                 Lngling Lv and   
                Cuilan Wang and   
                   Jingyan Nian   A two-state reactivity rationale for the
                                  reaction of Ta atom with acetonitrile in
                                  the gas phase  . . . . . . . . . . . . . 3685--3690
         Mwadham M. Kabanda and   
                Liliana Mammino   The conformational preferences of
                                  acylphloroglucinols --- a promising
                                  class of biologically active compounds   3691--3702
        Steven A. Alexander and   
             Robert L. Coldwell   Vibrational energies of H$_2^+$ using
                                  fully nonadiabatic wavefunctions . . . . 3703--3705
             H. Hassanabadi and   
             B. H. Yazarloo and   
             S. Zarrinkamar and   
                   M. Solaimani   Approximate analytical versus numerical
                                  solutions of Schrödinger equation under
                                  molecular Hua potential  . . . . . . . . 3706--3710
                   Henk M. Buck   Mechanistic models for the
                                  intramolecular
                                  hydroxycarbene--formaldehyde conversion
                                  and their intermolecular interactions:
                                  Theory and chemistry of radicals, mono-,
                                  and dications of hydroxycarbene and
                                  related configurations . . . . . . . . . 3711--3719
                      Anonymous   Cover Image, Volume 112, Issue 23  . . . i--ii

International Journal of Quantum Chemistry
Volume 112, Number 24, December 15, 2012

            N. Y. Öhrn and   
                    J. R. Sabin   Special Issue: 2012 Sanibel Symposium    3721--3721
              Burke Ritchie and   
         Charles A. Weatherford   Algebra of physical space and the
                                  geometric spacetime solution of Dirac's
                                  equation . . . . . . . . . . . . . . . . 3722--3728
               Jose R. Mora and   
               Jesus Lezama and   
         Neydher Berroteran and   
              Tania Cordova and   
               Gabriel Chuchani   Density functional theory and ab initio
                                  study on the reaction mechanisms of the
                                  homogeneous, unimolecular elimination
                                  kinetics of selected 1-chloroalkenes in
                                  the gas phase  . . . . . . . . . . . . . 3729--3738
             Vishesha Patel and   
       Svetlana A. Malinovskaya   Realization of population inversion
                                  under nonadiabatic conditions induced by
                                  the coupling between vibrational modes
                                  via Raman fields . . . . . . . . . . . . 3739--3743
     Vladimir S. Malinovsky and   
                   Sergey Rudin   Geometric single-qubit gates for an
                                  electron spin in a quantum dot . . . . . 3744--3749
                 Yu Komatsu and   
              Masaki Fukuda and   
             Hironao Yamada and   
            Shuhei Kawamoto and   
           Takeshi Miyakawa and   
             Ryota Morikawa and   
              Masako Takasu and   
           Satoshi Yokojima and   
            Satoshi Akanuma and   
              Akihiko Yamagishi   Constructing protein nano-fiber and
                                  estimation of the electronic state
                                  around metal ions  . . . . . . . . . . . 3750--3755
                  Yu Takano and   
               Orio Okuyama and   
           Yasuteru Shigeta and   
                Haruki Nakamura   Density functional studies of the
                                  structural variety of the Cu$_2$S$_2$
                                  core of the Cu$_A$ site  . . . . . . . . 3756--3762
Frédéric B. Anne and   
            Nicolas Galland and   
                Denis Jacquemin   Computing redox potentials for dyes used
                                  in $p$-type dye-sensitized solar cells   3763--3768
            Paul G. Seybold and   
                    W. C. Kreye   Theoretical estimation of the acidities
                                  of alcohols and azoles in gas phase,
                                  DMSO, and water  . . . . . . . . . . . . 3769--3776
                    Taku Onishi   A material design on new sodium ion
                                  conductor for sodium-sulfur battery. I.
                                  NaAlO(CN)$_2$ and Na$_x$Al$_{1-x/3}$
                                  (CN)$_3$ perovskite  . . . . . . . . . . 3777--3781
                   Paul W. Chun   Beyond the thermal set point:
                                  Significance of the compensatory
                                  temperatures of water vapor condensation
                                  in biological interactions . . . . . . . 3782--3790
         Kazutomo Kawaguchi and   
            Hiroyuki Takagi and   
            Masashi Iwayama and   
           Megumi Nishimura and   
           Takeshi Miyakawa and   
              Hiroaki Saito and   
              Masako Takasu and   
                   Hidemi Nagao   Molecular dynamics analyses of the
                                  dissociation process of ADP from Hsp90   3791--3795
               A. C. Cancio and   
            Chris E. Wagner and   
                  Shaun A. Wood   Laplacian-based models for the exchange
                                  energy . . . . . . . . . . . . . . . . . 3796--3806
Tania Córdova-Sintjago and   
             Rajeev Sakhuja and   
     Krishnakanth Kondabolu and   
           Clinton E. Canal and   
               Raymond G. Booth   Molecular determinants for ligand
                                  binding at serotonin 5-HT$_{2A}$ and
                                  5-HT$_{2C}$ GPCRs: Experimental affinity
                                  results analyzed by molecular modeling
                                  and ligand docking studies . . . . . . . 3807--3814
          J. J. Peña and   
                 J. Morales and   
J. García-Martínez and   
        J. García-Ravelo   Unified treatment of exactly solvable
                                  quantum potentials with confluent
                                  hypergeometric eigenfunctions:
                                  Generalized potentials . . . . . . . . . 3815--3821
           Jonathan C. Boettger   Theoretical calculation of the
                                  zero-temperature isotherm and phase
                                  stability of silver up to 2 Gbar using
                                  the linear combinations of Gaussian type
                                  orbitals method  . . . . . . . . . . . . 3822--3828
        Kimichika Fukushima and   
                Yukio Ugawa and   
               Hiroshi Endo and   
           Yoshihisa Shindo and   
              Isao Tatewaki and   
                 Kazuo Haga and   
                  Masaaki Inoue   Molecular dynamics approach to
                                  sodium-water reaction compensating
                                  macroscopic heat and mass flow dynamics
                                  for LMFBR safety . . . . . . . . . . . . 3829--3833
              Hiroaki Saito and   
            Masashi Iwayama and   
            Hiroyuki Takagi and   
           Megumi Nishimura and   
           Takeshi Miyakawa and   
         Kazutomo Kawaguchi and   
              Masako Takasu and   
              Taku Mizukami and   
                   Hidemi Nagao   Molecular dynamics study of gramicidin A
                                  in lipid bilayer: Structure and lateral
                                  pressure profile . . . . . . . . . . . . 3834--3839
        Olga Dolgounitcheva and   
  Viatcheslav G. Zakrzewski and   
           Joseph Vincent Ortiz   Electron detachment energies of aqueous
                                  and cluster halide anions from electron
                                  propagator calculations with the
                                  polarizable continuum model  . . . . . . 3840--3848
               K. Yamaguchi and   
                S. Yamanaka and   
                   H. Isobe and   
                  K. Tanaka and   
                      N. Ueyama   Spin Hamiltonian models for artificial
                                  and native water splitting systems
                                  revealed by hybrid DFT calculations.
                                  Oxygen activation by high-valent Mn and
                                  Ru ions  . . . . . . . . . . . . . . . . 3849--3866
                Yuchi Zhang and   
                Dmitri S. Kilin   Computational modeling of wet TiO$_2$
                                  (001) anatase surfaces functionalized by
                                  transition metal doping  . . . . . . . . 3867--3873
           Stephanie Jensen and   
                   Dmitri Kilin   Anatase (100) thin film surface
                                  computational model for
                                  photoelectrochemical cell  . . . . . . . 3874--3878
             Jiangchao Chen and   
             Andrew Schmitz and   
                Dmitri S. Kilin   Computational simulation of the $p$-$n$
                                  doped silicon quantum dot  . . . . . . . 3879--3888
                     Ge Yao and   
              Mary T. Berry and   
             P. Stanley May and   
                Dmitri S. Kilin   Optical properties of host material for
                                  phosphor computational modeling  . . . . 3889--3895
               Qingguo Meng and   
             P. Stanley May and   
              Mary T. Berry and   
                   Dmitri Kilin   Sequential hydrogen dissociation from a
                                  charged Pt$_{13}$H$_{24}$ cluster
                                  modeled by ab initio molecular dynamics  3896--3903
                      Anonymous   Cover Image, Volume 112, Issue 24  . . . i--ii
                      Anonymous   Inside Cover, Volume 112, Issue 24 . . . iii--iv


International Journal of Quantum Chemistry
Volume 113, Number 1, January 5, 2013

               Matteo Cavalleri   Quantum chemistry reloaded . . . . . . . 1--1
                   Marcel Swart   Spin states of (bio)inorganic systems:
                                  Successes and pitfalls . . . . . . . . . 2--7
             Moritz P. Haag and   
                  Markus Reiher   Real-time quantum chemistry  . . . . . . 8--20
                  J. Grant Hill   Gaussian basis sets for molecular
                                  applications . . . . . . . . . . . . . . 21--34
                Cheng Cheng and   
                       Li Sheng   Ab-Initio study of helium--small carbon
                                  cage systems . . . . . . . . . . . . . . 35--38
             Chia-Chun Chou and   
                Robert E. Wyatt   Time-dependent Schrödinger equation with
                                  Markovian outgoing wave boundary
                                  conditions: Applications to quantum
                                  tunneling dynamics and photoionization   39--44
 Luís Pinto da Silva and   
 Joaquim C. G. Esteves da Silva   Analysis of the performance of DFT
                                  functionals in the study of light
                                  emission by oxyluciferin analogs . . . . 45--51
   Guillermo Ramírez and   
        Rafael López and   
                Ignacio Ema and   
    Jaime Fernández Rico   A note on atomic density . . . . . . . . 52--55
             Amarjeet Yadav and   
                   P. C. Mishra   Reactivities of hydroxyl and perhydroxyl
                                  radicals toward cytosine and thymine: a
                                  comparative study  . . . . . . . . . . . 56--62
          Jessica L. Kroger and   
              Joel R. Fried and   
                Adam A. Skelton   Computational simulations of hydrolysis
                                  of phosphazene oligomer utilizing
                                  atom-centered density matrix propagation 63--70
         Daniel Gebremedhin and   
            Charles Weatherford   Canonical two-range addition theorem for
                                  Slater-type orbitals . . . . . . . . . . 71--75
              Adam J. Proud and   
          Michael P. Walker and   
               Jason K. Pearson   The analysis of polarization effects on
                                  the interelectronic separations in the
                                  atoms and molecules of the G1 test set   76--82
                      Anonymous   Cover Image, Volume 113, Issue 1 . . . . i--ii
                      Anonymous   Inside Cover, Volume 113, Issue 1  . . . iii--iv

International Journal of Quantum Chemistry
Volume 113, Number 2, January 15, 2013

            Benjamin G. Janesko   Perspectives: Rung 3.5 density
                                  functionals: Another step on Jacob's
                                  ladder . . . . . . . . . . . . . . . . . 83--88
               Wenhua Zhang and   
                  Zhenyu Li and   
                  Bing Wang and   
                   Jinlong Yang   Perspectives: Scanning tunneling
                                  microscopy and density functional theory
                                  combined studies of rutile TiO$_2$ (1 1
                                  0) surface chemistry: Watch surface
                                  processes at the atomic scale  . . . . . 89--95
               Kieron Burke and   
                Lucas O. Wagner   Tutorial Reviews: DFT in a nutshell  . . 96--101
            David L. Cooper and   
                   Robert Ponec   Bond formation in diatomic transition
                                  metal hydrides: Insights from the
                                  analysis of domain-averaged Fermi holes  102--111
            Willian Hermoso and   
      Naziah B. Jaufeerally and   
        Ponnadurai Ramasami and   
           Fernando R. Ornellas   Exploring new species on the [H, S, Se,
                                  Cl] potential energy surface . . . . . . 112--118
                    Ki Chul Kim   Crystal structures and thermodynamic
                                  investigations of NaSc(BH$_4$ )$_4$ from
                                  first-principles calculations  . . . . . 119--124
          Makoto Hatakeyama and   
             Takako Mashiko and   
             Hisanao Hazama and   
                Kunio Awazu and   
             Masanori Tachikawa   Theoretical analysis of correlation
                                  between ionization threshold fluence in
                                  IR-MALDI and IR absorption spectrum of
                                  matrix molecules . . . . . . . . . . . . 125--129
       Bhavesh K. Shandilya and   
           Manabendra Sarma and   
          Satrajit Adhikari and   
                Manoj K. Mishra   Time dependent wave packet treatment of
                                  $^2 \Pi_g$ N$_2^-$ and $^3 \Sigma^-$
                                  NO$^-$ shape resonances using
                                  two-dimensional surfaces for
                                  electron-N$_2$ and NO interactions . . . 130--138
                          Vikas   Current-density functional study of the
                                  HeH$^+$ molecular ion under a strong
                                  ultrashort magnetic field  . . . . . . . 139--147
               Yongseon Kim and   
                Jaehyuk Lim and   
                   Shinhoo Kang   Investigation on the dissolution of Mn
                                  ions from LiMn$_2$O$_4$ cathode in the
                                  application of lithium ion batteries:
                                  First principle molecular orbital method 148--154
           Luigi Delle Site and   
       Luca M. Ghiringhelli and   
              David M. Ceperley   Electronic energy functionals:
                                  Levy--Lieb principle within the ground
                                  state path integral quantum Monte Carlo  155--160
                 Katsuhisa Ohta   Nonsingular constraints in
                                  time-dependent variational principle for
                                  parametrized wave functions  . . . . . . 161--170
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 2  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 2 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 3, February 5, 2013

               Hiromi Nakai and   
         Kazunari Yoshizawa and   
                  Koji Ando and   
          Takahito Nakajima and   
          Erkki J. Brändas   Preface: Special Issue: Seventh Congress
                                  of the International Society for
                                  Theoretical Chemical Physics . . . . . . 171--172
          Erkki J. Brändas   Concepts and Fundamental Methods in
                                  Quantum Chemistry: Arrows of time and
                                  fundamental symmetries in chemical
                                  physics  . . . . . . . . . . . . . . . . 173--184
        Tamás Zoboki and   
    Péter Jeszenszki and   
 Péeter R. Surján   Concepts and Fundamental Methods in
                                  Quantum Chemistry: Composite particles
                                  in quantum chemistry: From two-electron
                                  bonds to cold atoms  . . . . . . . . . . 185--189
          Kazuhide Ichikawa and   
            Masahiro Fukuda and   
              Akitomo Tachibana   Concepts and Fundamental Methods in
                                  Quantum Chemistry: Study of simulation
                                  method of time evolution in rigged QED   190--202
              Werner Kutzelnigg   Frontiers in Wave Function Theory:
                                  Expansion of a wave function in a
                                  Gaussian basis. I. Local versus global
                                  approximation  . . . . . . . . . . . . . 203--217
          Takeshi Yoshikawa and   
           Masato Kobayashi and   
                   Hiromi Nakai   Frontiers in Wave Function Theory:
                                  Divide-and-conquer-based symmetry
                                  adapted cluster method: Synergistic
                                  effect of subsystem fragmentation and
                                  configuration selection  . . . . . . . . 218--223
               David P. Tew and   
           Christof Hättig   Frontiers in Wave Function Theory: Pair
                                  natural orbitals in explicitly
                                  correlated second-order Mòller--Plesset
                                  theory . . . . . . . . . . . . . . . . . 224--229
       Péter R. Nagy and   
          Ágnes Szabados   Frontiers in Wave Function Theory:
                                  Unitary perturbation theory applied to
                                  multiconfigurational reference functions 230--238
                Moto Tarumi and   
           Masato Kobayashi and   
                   Hiromi Nakai   Frontiers in Wave Function Theory:
                                  Accelerating convergence in the
                                  antisymmetric product of strongly
                                  orthogonal geminals method . . . . . . . 239--244
             Yutaka Imamura and   
              Rie Kobayashi and   
                   Hiromi Nakai   Frontiers in Density Functional Theory:
                                  Linearity condition for orbital energies
                                  in density functional theory (IV):
                                  Determination of range-determining
                                  parameter  . . . . . . . . . . . . . . . 245--251
              Takuya Minami and   
                 Soichi Ito and   
               Masayoshi Nakano   Frontiers in Density Functional Theory:
                                  Functional dependence of excitation
                                  energy for pentacene/C$_{60}$ model
                                  complex in the nonempirically tuned
                                  long-range corrected density functional
                                  theory . . . . . . . . . . . . . . . . . 252--256
           Yasuhiro Ikabata and   
               Takeshi Sato and   
                   Hiromi Nakai   Frontiers in Density Functional Theory:
                                  Self-consistent field treatment and
                                  analytical energy gradient of local
                                  response dispersion method . . . . . . . 257--262
                Chunping Hu and   
               Ryo Komakura and   
                Zhengcao Li and   
              Kazuyuki Watanabe   Frontiers in Density Functional Theory:
                                  TDDFT study on quantization behaviors of
                                  nonadiabatic couplings in polyatomic
                                  systems  . . . . . . . . . . . . . . . . 263--271
         Michinori Sumimoto and   
            Yukio Kawashima and   
           Daisuke Yokogawa and   
                 Kenji Hori and   
               Hitoshi Fujimoto   Frontiers in Density Functional Theory:
                                  Influences of dispersion and long-range
                                  corrections on molecular structures of
                                  three types of lithium phthalocyanine
                                  dimer  . . . . . . . . . . . . . . . . . 272--276
               Philip E. Hoggan   Computational Quantum Chemistry: Quantum
                                  Monte Carlo simulation of carbon
                                  monoxide reactivity when adsorbed at
                                  metal and oxide catalyst surfaces: Trial
                                  wave-functions with exponential type
                                  basis and quasi-exact three-body
                                  correlation  . . . . . . . . . . . . . . 277--285
               Tetsuya Kato and   
               Yukina Yokoi and   
                   Hideo Sekino   Computational Quantum Chemistry: Basis
                                  set limit computation of dynamic
                                  polarizability at near-resonance region  286--289
                Y. Kitagawa and   
                  N. Yasuda and   
                  H. Hatake and   
                   T. Saito and   
                 Y. Kataoka and   
                  T. Matsui and   
                T. Kawakami and   
                S. Yamanaka and   
                 M. Okumura and   
                    K. Yamaguch   Computational Quantum Chemistry:
                                  Combination of approximate
                                  spin-projection and spin-restricted
                                  calculations based on ONIOM method for
                                  geometry optimization of large biradical
                                  systems  . . . . . . . . . . . . . . . . 290--295
  João Pedro Malhado and   
            Riccardo Spezia and   
                 James T. Hynes   Concepts and Fundamental Methods in
                                  Molecular Simulations: Conical
                                  intersection structure and dynamics for
                                  a model protonated Schiff base
                                  photoisomerization in solution . . . . . 296--305
              Yonggang Yang and   
               Oliver Kühn   Concepts and Fundamental Methods in
                                  Molecular Simulations: Path integral
                                  approach to the calculation of reaction
                                  rates for a reaction coordinate coupled
                                  to a dual harmonic bath  . . . . . . . . 306--315
               Craig C. Martens   Concepts and Fundamental Methods in
                                  Molecular Simulations: Coherent quantum
                                  processes in thermal and nonequilibrium
                                  environments . . . . . . . . . . . . . . 316--325
              Atsushi Horikoshi   Concepts and Fundamental Methods in
                                  Molecular Simulations: External source
                                  method for Kubo-transformed quantum
                                  correlation functions  . . . . . . . . . 326--329
                 Seiji Ueno and   
         Yoshitaka Tanimura and   
               Seiichiro Ten-no   Frontiers in Molecular Simulations:
                                  Molecular dynamics simulation for
                                  infrared spectroscopy with
                                  intramolecular forces from electronic
                                  properties of on-the-fly quantum
                                  chemical calculations  . . . . . . . . . 330--335
                  Koki Ueda and   
           Shusuke Yamanaka and   
              Kazuto Nakata and   
             Masahiro Ehara and   
          Mitsutaka Okumura and   
          Kizashi Yamaguchi and   
                Haruki Nakamura   Frontiers in Molecular Simulations:
                                  Linear response function approach for
                                  the boundary problem of QM/MM methods    336--341
               Mitsuo Shoji and   
             Kyohei Hanaoka and   
               Akimasa Sato and   
                Daiki Kondo and   
            Moon Young Yang and   
           Katsumasa Kamiya and   
                Kenji Shiraishi   Frontiers in Molecular Simulations:
                                  Calculation of the electron transfer
                                  coupling matrix element in diabatic
                                  reactions  . . . . . . . . . . . . . . . 342--347
           Yasuteru Shigeta and   
                Tomoya Inui and   
               Takeshi Baba and   
              Katsuki Okuno and   
          Hiroyuki Kuwabara and   
               Ryohei Kishi and   
               Masayoshi Nakano   Frontiers in Molecular Simulations:
                                  Quantal cumulant mechanics and dynamics
                                  for multidimensional quantum many-body
                                  clusters . . . . . . . . . . . . . . . . 348--355
                Junichi Ono and   
             Kim Hyeon-Deuk and   
                      Koji Ando   Frontiers in Molecular Simulations:
                                  Semiquantal molecular dynamics
                                  simulations of hydrogen-bond dynamics in
                                  liquid water using spherical Gaussian
                                  wave packets . . . . . . . . . . . . . . 356--365
                  Anne B. McCoy   Computations of Molecular Structure,
                                  Properties and Spectroscopies: Potential
                                  energy surfaces and properties of
                                  ICN$^-$ and ICN  . . . . . . . . . . . . 366--374
          Takahide Matsuoka and   
               Sayo Oonishi and   
              Satoshi Yabushita   Computations of Molecular Structure,
                                  Properties and Spectroscopies:
                                  Theoretical study on angular momentum
                                  polarization parameters, branching
                                  ratios, and anisotropy parameters of
                                  chlorine atoms from Photodissociation of
                                  Iodine Monochloride  . . . . . . . . . . 375--381
         Katsuhiko Koyanagi and   
               Yukiumi Kita and   
             Masanori Tachikawa   Computations of Molecular Structure,
                                  Properties and Spectroscopies:
                                  Vibrational enhancement of positron
                                  affinities for nonpolar carbon dioxide
                                  and carbon disulfide molecules:
                                  Multi-component molecular orbital study
                                  for vibrational excited states . . . . . 382--385
               Hiroki Otaki and   
                      Koji Ando   Computations of Molecular Structure,
                                  Properties and Spectroscopies:
                                  Atoms-in-molecules analysis of the
                                  effect of intermolecular interactions on
                                  dielectric properties in hydrogen-bonded
                                  material 5-bromo-9-hydroxyphenalenone    386--392
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 3  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 3 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 4, February 15, 2013

           Hiroyuki Teramae and   
                Yasuko Y. Maruo   Computations of Chemical Reactions and
                                  Dynamics: Theoretical study on the
                                  reaction mechanism of formation of
                                  3,5-diacetyl-1,4-dihydrolutidine . . . . 393--396
                 Jun Koseki and   
               Yukiumi Kita and   
            Shuichi Hiraoka and   
            Umpei Nagashima and   
             Masanori Tachikawa   Computations of Chemical Reactions and
                                  Dynamics: Temperature dependence of
                                  self-assembled molecular capsules
                                  consisting of gear-shaped amphiphile
                                  molecules with molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 397--400
             Mia Ledyastuti and   
              Yunfeng Liang and   
             Toshifumi Matsuoka   Computations of Chemical Reactions and
                                  Dynamics: The first-principles molecular
                                  dynamics study of quartz--water
                                  interface  . . . . . . . . . . . . . . . 401--412
            Himanshu Mishra and   
          Robert J. Nielsen and   
             Shinichi Enami and   
        Michael R. Hoffmann and   
  Agustín J. Colussi and   
         William A. Goddard III   Computations of Chemical Reactions and
                                  Dynamics: Quantum chemical insights into
                                  the dissociation of nitric acid on the
                                  surface of aqueous electrolytes  . . . . 413--417
             Nobuaki Tanaka and   
                Shigeo Itoh and   
            Hiromasa Nishikiori   Computations of Chemical Reactions and
                                  Dynamics: Density functional theory
                                  studies on the addition and abstraction
                                  reactions of OH radicals with
                                  terephthalate dianions . . . . . . . . . 418--422
              Akira Imamura and   
                    Yuriko Aoki   Computations of Structures, Properties
                                  and Functions of Complex Systems:
                                  Electronic structures and molecular
                                  structures of polyynes . . . . . . . . . 423--427
           Sangita Karanjit and   
            Karan Bobuatong and   
             Ryoichi Fukuda and   
             Masahiro Ehara and   
               Hidehiro Sakurai   Computations of Structures, Properties
                                  and Functions of Complex Systems:
                                  Mechanism of the aerobic oxidation of
                                  methanol to formic acid on Au$_8^-$: a
                                  DFT study  . . . . . . . . . . . . . . . 428--436
          Mitsutaka Okumura and   
         Yasuyuki Nakanishi and   
            Keiji Kinoshita and   
              Satoru Yamada and   
          Yasutaka Kitagawa and   
           Takashi Kawakami and   
          Shunsuke Yamanaka and   
                 Toru Amaya and   
                Toshikazu Hirao   Computations of Structures, Properties
                                  and Functions of Complex Systems:
                                  Theoretical investigation for the
                                  stability of the concave-bound
                                  cyclopentadienyl iron complex of
                                  sumanene . . . . . . . . . . . . . . . . 437--442
                    Min Gao and   
              Andrey Lyalin and   
              Tetsuya Taketsugu   Computations of Structures, Properties
                                  and Functions of Complex Systems: Oxygen
                                  activation and dissociation on h-BN
                                  supported Au atoms . . . . . . . . . . . 443--452
               K. Yamaguchi and   
                S. Yamanaka and   
                   H. Isobe and   
                   T. Saito and   
                   K. Kanda and   
                   Y. Umena and   
                K. Kawakami and   
                 J.-R. Shen and   
                  N. Kamiya and   
                 M. Okumura and   
                H. Nakamura and   
                   M. Shoji and   
                    Y. Yoshioka   Computational Biochemistry and
                                  Biophysics: The nature of chemical bonds
                                  of the CaMn$_4$O$_5$ cluster in oxygen
                                  evolving complex of photosystem II:
                                  Jahn--Teller distortion and its
                                  suppression by Ca doping in cubane
                                  structures . . . . . . . . . . . . . . . 453--473
                  Xichen Li and   
       Eduardo M. Sproviero and   
                   Ulf Ryde and   
          Victor S. Batista and   
                   Guangju Chen   Computational Biochemistry and
                                  Biophysics: Theoretical EXAFS studies of
                                  a model of the oxygen-evolving complex
                                  of photosystem II obtained with the
                                  quantum cluster approach . . . . . . . . 474--478
                Manoj Kumar and   
     Wlodzimierz Galezowski and   
             Pawel M. Kozlowski   Computational Biochemistry and
                                  Biophysics: Computational modeling of
                                  standard reduction potentials of
                                  B$_{12}$ cofactors . . . . . . . . . . . 479--488
                   Peng Xie and   
           Hiroyuki Teramae and   
                    Kai Liu and   
                    Yuriko Aoki   Computational Biochemistry and
                                  Biophysics: Electronic states of mixed
                                  base pairs systems of DNA and the effect
                                  of base composition and sequences on the
                                  band structures using screw axis
                                  translational symmetry . . . . . . . . . 489--496
                  Yu Takano and   
          Kizashi Yamaguchi and   
                Haruki Nakamura   Computational Biochemistry and
                                  Biophysics: Theoretical studies of
                                  electrostatic effect of protein
                                  environment on electronic structures and
                                  chemical indices of the active site of
                                  oxygenated and deoxygenated hemerythrin  497--503
               Takao Otsuka and   
              Tsuyoshi Miyazaki   Computational Biochemistry and
                                  Biophysics: a quantum chemistry study of
                                  Ds--Pa unnatural DNA base pair . . . . . 504--509
   Patchreenart Saparpakorn and   
           Masato Kobayashi and   
            Supa Hannongbua and   
                   Hiromi Nakai   Computational Biochemistry and
                                  Biophysics: Divide-and-conquer-based
                                  quantum chemical study for interaction
                                  between HIV-1 reverse transcriptase and
                                  MK-4965 inhibitor  . . . . . . . . . . . 510--517
          Logan S. Ahlstrom and   
                Osamu Miyashita   Computational Biochemistry and
                                  Biophysics: Comparison of a simulated $
                                  \lambda $ Cro dimer conformational
                                  ensemble to its NMR models . . . . . . . 518--524
               K. Yamaguchi and   
                   H. Isobe and   
                S. Yamanaka and   
                   T. Saito and   
                   K. Kanda and   
                   M. Shoji and   
                   Y. Umena and   
                K. Kawakami and   
                 J.-R. Shen and   
                  N. Kamiya and   
                     M. Okumura   Computational Biochemistry and
                                  Biophysics: Full geometry optimizations
                                  of the mixed-valence
                                  CaMn$_4$O$_4$X(H$_2$O)$_4$ (X $=$ OH or
                                  O) cluster in OEC of PS II: Degree of
                                  symmetry breaking of the labile
                                  Mn\bondX\bondMn bond revealed by several
                                  hybrid DFT calculations  . . . . . . . . 525--541
        Malinee Promkatkaew and   
           Songwut Suramitr and   
          Thitinun Karpkird and   
             Masahiro Ehara and   
                Supa Hannongbua   Computational Biochemistry and
                                  Biophysics: Absorption and emission
                                  properties of various substituted
                                  cinnamic acids and cinnamates, based on
                                  TDDFT investigation  . . . . . . . . . . 542--554
           Auradee Punkvang and   
             Pornpan Pungpo and   
              Pharit Kamsri and   
           Dararat Kasamsri and   
            Apinya Srisupan and   
   Patchreenart Saparpakorn and   
            Supa Hannongbua and   
            Peter Wolschann and   
       Supakit Prueksaaroon and   
               Nipawan Pongprom   Computational Biochemistry and
                                  Biophysics: Molecular Dynamics
                                  simulations of azanaphthoquinone
                                  annelated pyrrole derivatives as
                                  anticancer agent in DNA duplex . . . . . 555--562
            Tsutomu Kawatsu and   
                Jun-ya Hasegawa   Computational Biochemistry and
                                  Biophysics: Excitation energy transfer
                                  in GFP-X-CFP model peptides (X $=$ amino
                                  acids): Direct versus through-bridge
                                  energy transfers . . . . . . . . . . . . 563--568
           Nopporn Kaiyawet and   
    Thanyada Rungrotmongkol and   
               Supot Hannongbua   Computational Biochemistry and
                                  Biophysics: Probable polybasic residues
                                  inserted into the cleavage site of the
                                  highly pathogenic avian influenza A/H5N1
                                  hemagglutinin: Speculation of the next
                                  outbreak in humans . . . . . . . . . . . 569--573
            Yasuhiro Shigemitsu   Computational Biochemistry and
                                  Biophysics: Quantum chemical study on
                                  molecular-level affinity of DJ-1 binding
                                  compounds  . . . . . . . . . . . . . . . 574--579
          Julien Idé and   
     Sébastien Mothy and   
            Adrien Savoyant and   
              Alain Fritsch and   
             Philippe Aurel and   
 Raphaël Méreau and   
            Laurent Ducasse and   
 Jérôme Cornil and   
             David Beljonne and   
  Frédéric Castet   Computational Meso- and Nano-Science:
                                  Interfacial dipole and band bending in
                                  model pentacene/C$_{60}$ heterojunctions 580--584
           Masayoshi Nakano and   
               Ryohei Kishi and   
              Hitoshi Fukui and   
              Takuya Minami and   
              Kyohei Yoneda and   
               Shu Minamide and   
                Yudai Inoue and   
              Taishi Yamada and   
                 Soichi Ito and   
           Shabbir Muhammad and   
           Yasuteru Shigeta and   
               Takashi Kubo and   
            Beno\^\it Champagne   Computational Meso- and Nano-Science:
                                  Diradicalology in third-order nonlinear
                                  optical systems: Second
                                  hyperpolarizabilities of
                                  acetylene-linked phenalenyl-based
                                  superpolyenes  . . . . . . . . . . . . . 585--591
           Shabbir Muhammad and   
              Takuya Minami and   
              Hitoshi Fukui and   
              Kyohei Yoneda and   
               Shu Minamide and   
               Ryohei Kishi and   
           Yasuteru Shigeta and   
               Masayoshi Nakano   Computational Meso- and Nano-Science:
                                  Comparative study of diradical
                                  characters and third-order nonlinear
                                  optical properties of linear/cyclic
                                  acenes versus phenylenes . . . . . . . . 592--598
                Taku Onishi and   
                Trygve Helgaker   Computational Meso- and Nano-Science: a
                                  theoretical study on the hydrogen
                                  transport mechanism in SrTiO$_3$
                                  perovskite. II. Scandium doping at
                                  titanium site  . . . . . . . . . . . . . 599--604
              Kyohei Yoneda and   
               Shu Minamide and   
              Taishi Yamada and   
                 Soichi Ito and   
              Takuya Minami and   
               Ryohei Kishi and   
           Yasuteru Shigeta and   
               Masayoshi Nakano   Computational Meso- and Nano-Science:
                                  Antidot effects on the open-shell
                                  characters and second
                                  hyperpolarizabilities of rectangular
                                  graphene nanoflakes  . . . . . . . . . . 605--611
                    E. F. Sheka   Computational Meso- and Nano-Science:
                                  Why sp$^2$-like nanosilicons should not
                                  form: Insight from quantum chemistry . . 612--618
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 4  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 4 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 5, March 5, 2013

                      Anonymous   Preface: Welcome to the 14th
                                  International Density Functional Theory
                                  Conference . . . . . . . . . . . . . . . 619--619
                       M. Piris   A natural orbital functional based on an
                                  explicit approach of the two-electron
                                  cumulant . . . . . . . . . . . . . . . . 620--630
              Tzonka Mineva and   
       Sailaja Krishnamurty and   
          Dennis R. Salahub and   
                 Annick Goursot   Temperature dependence of the molecular
                                  conformations of dilauroyl
                                  phosphatidylcholine: a density
                                  functional study . . . . . . . . . . . . 631--636
                 V. N. Glushkov   Excited and core-ionized state
                                  calculations with a local potential
                                  expressed in terms of the external
                                  potential  . . . . . . . . . . . . . . . 637--642
        Aleksandr Pishtshev and   
                 Mihhail Klopov   Assessing structural bonding aspects of
                                  multiband superconductors through
                                  impurity-induced local lattice
                                  distortions: a case study on MgB$_2$ . . 643--650
   Patricia Barragán and   
                  Rita Prosmiti   A DFT-based potential energy surface for
                                  the H cluster  . . . . . . . . . . . . . 651--655
J. M. García De La Vega and   
       J. San Fabián and   
            R. Crespo-Otero and   
         R. Suardíaz and   
                C. Pérez   Theoretical DFT Karplus equations: Amino
                                  acid side-chain torsion angle $ \chi_1 $ 656--660
                  Shaoqing Wang   First-principles studies on the impact
                                  of proton disorder on physical
                                  properties of ice  . . . . . . . . . . . 661--666
                Jacek Karwowski   Density functional theory and
                                  multicomponent wave functions  . . . . . 667--672
                 E. Fabiano and   
       Lucian A. Constantin and   
                  F. Della Sala   Testing the broad applicability of the
                                  PBEint GGA functional and its
                                  one-parameter hybrid form  . . . . . . . 673--682
Berna Çatìkka\cs and   
                 Ebru Aktan and   
             Zeynel Sefero\uglu   DFT, FT-Raman, FTIR, NMR, and UV--Vis
                                  studies of a hetarylazo indole dye . . . 683--689
                   M. Tassi and   
            Iris Theophilou and   
                      S. Thanos   Hartree--Fock calculation for excited
                                  states . . . . . . . . . . . . . . . . . 690--693
         Athanassios Tsipis and   
          Dimitrios Gkarmpounis   Probing the electronic structure,
                                  magnetotropicity, and absorption spectra
                                  of benzene trapped by lanthanide
                                  monoxides, C$_6$ H$_6$ $ \cdot \cdot
                                  \cdot $ LnO, using DFT methods . . . . . 694--708
          Katsuhiko Higuchi and   
               Kazuki Koide and   
           Tatsuya Imanishi and   
               Masahiko Higuchi   Current-density functional theory for a
                                  superconductor . . . . . . . . . . . . . 709--714
                   Tugba Tugsuz   A DFT study on the standard electrode
                                  potentials of 2-substituted imidazoles   715--722
           Ellie L. Uzunova and   
               Hans Mikosch and   
             Georgi St. Nikolov   Density functional study of
                                  copper-exchanged zeolites and related
                                  microporous materials: Adsorption of
                                  nitrosyls  . . . . . . . . . . . . . . . 723--728
         Filip Uhlík and   
           Zden\vek Slanina and   
              Shyi-Long Lee and   
           Ludwik Adamowicz and   
                 Shigeru Nagase   Stability calculations for Eu@C$_{74}$
                                  isomers  . . . . . . . . . . . . . . . . 729--733
              Demeter Tzeli and   
      Ioannis D. Petsalakis and   
 Giannoula Theodorakopoulos and   
              Dariush Ajami and   
                Julius Rebek Jr   Theoretical study of free and
                                  encapsulated carboxylic acid and amide
                                  dimers . . . . . . . . . . . . . . . . . 734--739
        Nina S. Emel'yanova and   
     Alexander F. Shestakov and   
             Nataliya A. Sanina   DFT calculations of the redox potentials
                                  for the nitrosyl complexes [Fe$_2$ ($
                                  \mu $-RS)$_2$ (NO)$_4$ ] with R $=$
                                  alkyl  . . . . . . . . . . . . . . . . . 740--744
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 5  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 5 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 6, March 15, 2013

            Hidenori Suzuki and   
              Chikatoshi Satoko   Density functional theory study on
                                  magnetic interactions in the V$^{3+}$
                                  dimer complexes  . . . . . . . . . . . . 745--752
         Sylvester Ndambuki and   
                    Tom Ziegler   An analysis of unsupported triple and
                                  quadruple metal--metal bonds between two
                                  homonuclear group 6 transition elements
                                  based on the combined natural orbitals
                                  for chemical valence and extended
                                  transition state method  . . . . . . . . 753--761
              N. N. Lathiotakis   Correlation measures as benchmarks in
                                  reduced density matrix functional theory 762--765
            Roman F. Nalewajski   Separation of energies of the direct
                                  (through-space) and indirect
                                  (through-bridge) interactions in SCF
                                  LCAO MO theory . . . . . . . . . . . . . 766--770
             Jacek Dziedzic and   
             Stephen J. Fox and   
                 Thomas Fox and   
   Christofer S. Tautermann and   
          Chris-Kriton Skylaris   Large-scale DFT calculations in implicit
                                  solvent --- a case study on the T4
                                  lysozyme L99A/M102Q protein  . . . . . . 771--785
           Dobrina Borisova and   
          Vladislav Antonov and   
                   Ana Proykova   Hydrogen sulfide adsorption on a
                                  defective graphene . . . . . . . . . . . 786--791
          Vladislav Antonov and   
           Dobrina Borisova and   
                   Ana Proykova   Vacancy spatial distribution causes
                                  different magnetism in graphene  . . . . 792--796
        Jagger Rivera-Julio and   
William López-Pérez and   
Rafael González-Hernández and   
     Gene E. Escorcia-Salas and   
      José Sierra-Ortega   First-principles study of vanadium
                                  adsorption and diffusion on the
                                  AlN(0001) surface  . . . . . . . . . . . 797--801
       Harry Ramanantoanina and   
       Maja Gruden-Pavlovic and   
              Matija Zlatar and   
                    Claude Daul   Density functional theory study of the
                                  multimode Jahn--Teller problem in the
                                  fullerene anion  . . . . . . . . . . . . 802--807
              Manuel Doemer and   
           Matteo Guglielmi and   
            Prashanth Athri and   
       Natalia S. Nagornova and   
            Thomas R. Rizzo and   
           Oleg V. Boyarkin and   
           Ivano Tavernelli and   
           Ursula Rothlisberger   Assessing the performance of
                                  computational methods for the prediction
                                  of the ground state structure of a
                                  cyclic decapeptide . . . . . . . . . . . 808--814
       E. San-Fabiín and   
             F. Moscardó   Polarized-unpolarized ground state of
                                  small polycyclic aromatic hydrocarbons   815--819
              Erkin Kulatov and   
          Maria Magnitskaya and   
            Yurii Uspenskii and   
            Svetlana Popova and   
             Vadim Brazhkin and   
               Evgenii Maksimov   Magnetic, kinetic, and optical
                                  properties of new high-pressure phases
                                  in the system Cr--GaSb: Ab initio
                                  density functional theory study  . . . . 820--829
      Altaf Hussain Pandith and   
                  Nasarul Islam   Comparative assessment of QSTR models
                                  based on density functional,
                                  Hartree--Fock, AM1, and PM3 methods for
                                  acute toxicity of aliphatic compounds
                                  toward \bionameVibrio fischeri . . . . . 830--839
S. Alarcón Villaseca and   
               J.-M. Dubois and   
               É. Gaudry   Lead adsorption on the pseudo-10-fold
                                  surface of the Al$_{13}$Co$_4$ complex
                                  metallic alloy: a first principle study  840--846
                   Jing Bai and   
                     Nan Xu and   
           Jean-Marc Raulot and   
              Claude Esling and   
                 Xiang Zhao and   
                      Liang Zuo   First-principles investigation of
                                  magnetic property and defect formation
                                  energy in Ni--Mn--Ga ferromagnetic shape
                                  memory alloy . . . . . . . . . . . . . . 847--851
           Lourdes del Olmo and   
        Rafael López and   
José M. García de la Vega   Effect of the molecular structure in the
                                  prediction of thermodynamic properties
                                  for 1-butyl-3-methylimidazolium chloride
                                  ionic liquid . . . . . . . . . . . . . . 852--858
      Ljubica Andjelkovi\'c and   
     Maja Gruden-Pavlovi\'c and   
                Claude Daul and   
                  Matija Zlatar   The choice of the exchange-correlation
                                  functional for the determination of the
                                  Jahn--Teller parameters by the density
                                  functional theory  . . . . . . . . . . . 859--864
Hossein Asghar Rahnamaye Aliabad and   
           Marjan Fathabadi and   
                 Iftikhar Ahmad   Optoelectronic properties of KDP by
                                  first principle calculations . . . . . . 865--872
        M. W. C. Dharma-wardana   Exchange, correlation, and the effective
                                  mass $ m^* $ of electrons in
                                  two-dimensional layers calculated via a
                                  DFT-based classical map  . . . . . . . . 873--879
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 6  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 6 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 7, April 5, 2013

                Tena Tarade and   
               Valerije Vr\vcek   Reactivity of amines with hypochlorous
                                  acid: Computational study of steric,
                                  electronic, and medium effects . . . . . 881--890
                   Jie Chen and   
                  Jian Wang and   
                Fu-Quan Bai and   
             Qing-Jiang Pan and   
                Hong-Xing Zhang   Theoretical studies on structural and
                                  spectroscopic properties of
                                  photoelectrochemical cell ruthenium
                                  sensitizers, derivatives of AR20 . . . . 891--901
               Jie-Min Wang and   
            Heng-Qiang Feng and   
                   Jin-Feng Sun   Spectroscopic parameter and molecular
                                  constant investigations for low-lying
                                  electronic states of P ion . . . . . . . 902--907
               Zaki S. Safi and   
                Gernot Frenking   Protonation of 5-methylhydantoin and its
                                  thio derivatives in the gas phase: a
                                  theoretical study  . . . . . . . . . . . 908--915
           Sharmistha Dhatt and   
            Kamal Bhattacharyya   Embedding scaling relations in Padé
                                  approximants: Detours to tame divergent
                                  perturbation series  . . . . . . . . . . 916--924
            Vivian B. Gomez and   
                  Kyle A. Beran   Energetic stability and electronic
                                  properties of exohedral derivatives of
                                  C$_{20}$: C$_{20}$X$_n$ (X $=$ H, F, Cl;
                                  $ n = 1 $--$4$ ) . . . . . . . . . . . . 925--933
                De-Heng Shi and   
                 Wen-Tao Li and   
               Jin-Feng Sun and   
                    Zun-Lue Zhu   Theoretical study of spectroscopic and
                                  molecular properties of several
                                  low-lying electronic states of CO
                                  molecule . . . . . . . . . . . . . . . . 934--942
                       Yuhui Qu   Quantum-chemical study of the spin
                                  transition complex [Fe(bt)$_2$ (NCS)$_2$
                                  ] (bt $=$ 2,2$^\prime $-bithiazoline)    943--948
               You-Zhao Lan and   
              Hong-Lan Kang and   
                        Tao Niu   Comprehensive understanding of size-,
                                  shape-, and composition-dependent
                                  polarizabilities of Si$_m$ C$_n$ ($ m, n
                                  = 1 $--$4$ ) clusters  . . . . . . . . . 949--958
     Shamoon Ahmad Siddiqui and   
                 Tabish Rasheed   Quantum chemical study of IrF$_n$ ($ n =
                                  1 $--$7$ ) clusters: an investigation of
                                  superhalogen properties  . . . . . . . . 959--965
                  Minjie Li and   
                 Weixia Liu and   
              Chunrong Peng and   
                Qinghua Ren and   
                 Wencong Lu and   
                       Wei Deng   A DFT study on reaction of eupatilin
                                  with hydroxyl radical in solution  . . . 966--974
               Jia-Yuan Tao and   
                 Wei-Hua Mu and   
         Gregory Adam Chass and   
              Ting-Hua Tang and   
                    De-Cai Fang   Balancing the atomic waistline:
                                  Isodensity-based SCRF radii for
                                  main-group elements and transition
                                  metals . . . . . . . . . . . . . . . . . 975--984
          Akila Benmachiche and   
    Saber-Mustapha Zendaoui and   
       Salah-Eddine Bouaoud and   
               Bachir Zouchoune   Electronic structure and coordination
                                  chemistry of phenanthridine ligand in
                                  first-row transition metal complexes: a
                                  DFT study  . . . . . . . . . . . . . . . 985--996
                    Li Wang and   
             Jianxiang Zhao and   
                Hongqing He and   
                  Jinglai Zhang   Rate constants calculation of hydrogen
                                  abstraction reactions CH$_3$ CHBr $+$
                                  HBr and CH$_3$CBr$_2$ + HBr  . . . . . . 997--1002
                    H. Berriche   One-electron pseudopotential study of
                                  the alkali hydride cation NaH$^+$:
                                  Structure, spectroscopy, transition
                                  dipole moments, and radiative lifetimes  1003--1009
            Ting-Ting Zhang and   
                Xiao-Xia Qi and   
               Jianfeng Jia and   
                    Hai-Shun Wu   Computational studies on the injection,
                                  transport, absorption, and phosphoresce
                                  properties of a series of cationic
                                  iridium (III) complexes [Ir(C$ \wedge
                                  $N)$_2$ (L)$_2$ ]$^+$ (C$ \wedge $N $=$
                                  ppy, tpy, dfppy, bzq)  . . . . . . . . . 1010--1017
                Nan-Nan Liu and   
                    Jing Xu and   
                   Yi-Hong Ding   Inverse sandwich complexes based on
                                  low-valent group $ 13 $ elements and
                                  cyclobutadiene: a theoretical
                                  investigation on E-C$_4$H$_4$ - E (E =
                                  Al, Ga, In, Tl)  . . . . . . . . . . . . 1018--1025
Peyman Mohammadzadeh Jahani and   
               Alireza Nowroozi   Conformational analysis, tautomeric
                                  preference, intramolecular hydrogen
                                  bonding, and solvent effect on
                                  dinitrosamine: a quantum chemical study  1026--1033
  Jesús Muñiz and   
           Enrique Sansores and   
               Alfredo Olea and   
               Edgar Valenzuela   The role of aromaticity on the building
                                  of nanohybrid materials functionalized
                                  with metalated (Au(III), Ag(III),
                                  Cu(III)) extended porphyrins and
                                  single-walled carbon nanohorns: a
                                  theoretical study  . . . . . . . . . . . 1034--1046
             John D. Morgan III   Book review: \booktitleAdvances in
                                  quantum chemistry: Unstable states in
                                  the continuous spectra, part 2:
                                  Interpretation, theory, and applications 1047--1048
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 7  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 7 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 8, April 15, 2013

                Qi-Long Yan and   
                Svatopluk Zeman   Reviews: Theoretical evaluation of
                                  sensitivity and thermal stability for
                                  high explosives based on quantum
                                  chemistry methods: a brief review  . . . 1049--1061
             Zahra Jamshidi and   
         Hossien Farhangian and   
         Zahra Aliakbar Tehrani   Glucose interaction with Au, Ag, and Cu
                                  clusters: Theoretical investigation  . . 1062--1070
                 Jinhu Wang and   
               Qianqian Hou and   
                Xiang Sheng and   
                    Jun Gao and   
                Yongjun Liu and   
                    Chengbu Liu   Theoretical study on the deglycosylation
                                  mechanism of rice BGlu1 $ \beta
                                  $-glucosidase  . . . . . . . . . . . . . 1071--1075
              Daniel P. Joubert   Some formal properties of ensemble
                                  density functionals  . . . . . . . . . . 1076--1085
            Alexey V. Salin and   
            Roza M. Aminova and   
             Vladimir I. Galkin   Quantum chemical investigation on the
                                  reaction mechanism of tertiary
                                  phosphines with unsaturated carboxylic
                                  acids: an insight into kinetic data  . . 1086--1094
         Sotirios I. Pantos and   
             Ekaterini Tiligada   Protein backbone structure determination
                                  using RDC: an inverse kinematics
                                  approach with fast and exact solutions   1095--1106
Inés Nicolás-Vázquez and   
Guadalupe Pérez-Caballero and   
Annia Galano Jiménez and   
Georgina Guzmán Rangel and   
  René Miranda Ruvalcaba   A novel azocompound,
                                  2-(4-phenylazoaniline)-4-phenylphenol:
                                  Spectroscopic and quantum-chemical
                                  approach . . . . . . . . . . . . . . . . 1107--1115
              Dong-Xia Zhao and   
               Zhen-Zhen Xu and   
                 Zhong-Zhi Yang   Local HSAB rationalization of
                                  Diels--Alder reactions by means of ab
                                  initio and ABEEM $ \sigma \pi $ methods:
                                  Stereoselectivity and reaction rate  . . 1116--1127
                Shu-Xian Hu and   
                Jian-Guo Yu and   
                   Eddy Y. Zeng   Atmospheric degradation mechanisms of a
                                  simulant organophosphorus pesticide
                                  isopropyl methyl methylphosphonate: a
                                  theoretical consideration  . . . . . . . 1128--1136
               Zhenfeng Cao and   
                 Qibin Chen and   
                Yunxiang Lu and   
                Honglai Liu and   
                        Ying Hu   Density functional theory study on the
                                  interaction between metalloporphyrins
                                  and NH$_3$ . . . . . . . . . . . . . . . 1137--1146
              Erdi A. Bleda and   
                Ilhan Yavuz and   
                Zikri Altun and   
                   Carl Trindle   Computational thermochemistry of
                                  glycolaldehyde . . . . . . . . . . . . . 1147--1154
               Carl Trindle and   
              Erdi A. Bleda and   
                    Zikri Altun   Structure and energetics of cyclopropane
                                  carboxaldehyde . . . . . . . . . . . . . 1155--1161
             Chui-Peng Kong and   
              Zeng-Xia Zhao and   
                Hong-Xing Zhang   Theoretical study of gas phase reactions
                                  of important SOA intermediates: (cis-
                                  and trans-) BEPOX and $ \beta $-IEPOX
                                  with OH radical  . . . . . . . . . . . . 1162--1170
      Manikanthan Bhavaraju and   
             Steven R. Gwaltney   A theoretical analysis of substituted
                                  aromatic compounds . . . . . . . . . . . 1171--1179
               M. Dehestani and   
                   Z. Kalantari   The calculation of vibrational energy
                                  levels of polyatomic molecules including
                                  anharmonic effect using contact
                                  transformation perturbation method . . . 1180--1191
                Si-Meng Gao and   
               Wen-Ping Guo and   
                    Lin Jin and   
                   Yi-Hong Ding   Maximum carbonyl-coordination number of
                                  scandium: Computational study of
                                  Sc(CO)$_n$ ($ n = 1 $--$7$ ),
                                  Sc(CO)$_7^-$ and Sc(CO)$_6^{3-}$ . . . . 1192--1199
Azhagesan Renuga Parameswari and   
             Poomani Kumaradhas   Exploring the conformation, charge
                                  density distribution and the
                                  electrostatic properties of galanthamine
                                  molecule in the active site of AChE
                                  using DFT and AIM theory . . . . . . . . 1200--1208
               Khodakhast Bibak   The number of spanning trees in an $ (r,
                                  s) $-semiregular graph and its line
                                  graph  . . . . . . . . . . . . . . . . . 1209--1212
                    Tao Jin and   
                  Xiaoyu Li and   
                    Haiqing Sun   Interaction mechanisms between
                                  poly(amido-amine) and nano-silicon
                                  dioxide  . . . . . . . . . . . . . . . . 1213--1224
               Laibin Zhang and   
                     Tingqi Ren   Distinguishing yy-G tautomers by their
                                  spectroscopic signatures: a theoretical
                                  investigation  . . . . . . . . . . . . . 1225--1233
                  Radu P. Lungu   Statistical physics of a mesoscopic
                                  fermion system inside a rectangular box  1234--1242
              Mohamad Toutounji   Letters to the Editor: Comment on
                                  ``Statistical physics of a mesoscopic
                                  fermion system inside a rectangular
                                  box'' by Radu Lungu  . . . . . . . . . . 1243--1243
                  Radu P. Lungu   Letters to the Editor: Reply on
                                  ``Comment on `Statistical physics of a
                                  mesoscopic fermion system inside a
                                  rectangular box'\,'' . . . . . . . . . . 1244--1244
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 8  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 8 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 9, May 5, 2013

                S. W. Paine and   
                       A. Salam   Computational study of tautomerism and
                                  aromaticity in mono- and
                                  dithio-substituted tropolone . . . . . . 1245--1252
            Ciann-Dong Yang and   
                  Kuan-Chang Su   Reconstructing interference fringes in
                                  slit experiments by complex quantum
                                  trajectories . . . . . . . . . . . . . . 1253--1263
                  Yuan Yuan and   
                  Longjiu Cheng   Theoretical prediction for the
                                  structures of gas phase lithium oxide
                                  clusters: (Li$_2$O)$_n$ ($ n = 1 $--$8$
                                  )  . . . . . . . . . . . . . . . . . . . 1264--1271
            Nabanita Saikia and   
                 Ramesh C. Deka   A comparison of the effect of nanotube
                                  chirality and electronic properties on
                                  the $\pi$--$\pi$ interaction of
                                  single-wall carbon nanotubes with
                                  pyrazinamide antitubercular drug . . . . 1272--1284
                  Imad Khan and   
                 Iftikhar Ahmad   Theoretical studies of the band
                                  structure and optoelectronic properties
                                  of ZnO$_x$S$_{1 - x}$  . . . . . . . . . 1285--1292
               Xiangbin Bai and   
               Qingzhong Li and   
                     Ran Li and   
               Jianbo Cheng and   
                      Wenzuo Li   Is a MH (M = Be and Mg) radical a better
                                  electron donor in halogen-hydride
                                  interaction?: a theoretical comparison
                                  with HMH . . . . . . . . . . . . . . . . 1293--1298
               Li-Jiao Zhao and   
                 Xin-Yan Ma and   
                  Ru-Gang Zhong   A density functional theory
                                  investigation on the formation
                                  mechanisms of DNA interstrand crosslinks
                                  induced by chloroethylnitrosoureas . . . 1299--1306
                    Chun Li and   
                Liming Wang and   
                  Zong-Chao Yan   Recursion relations for the
                                  three-electron subsidiary integral $
                                  W(l, m, n; \alpha, \beta, \gamma) $  . . 1307--1315
                 Pinggui Yi and   
               Zhengjun Liu and   
                Zhaoxu Wang and   
                Xianyong Yu and   
                Jiming Zhou and   
                     Bo Hou and   
                   Qingzhong Li   Effect of metal cations [Li$^+$, Na$^+$,
                                  K$^+$, Be$^{2+}$, Mg$^{2+}$, and
                                  Ca$^{2+}$ ] on the structure of
                                  2-(3$^\prime$-hydroxy-2$^\prime$-pyridyl)benzoxazole: a theoretical investigation  1316--1324
          Anant D. Kulkarni and   
                 Dhurba Rai and   
          Shridhar P. Gejji and   
       Libero J. Bartolotti and   
               Rajeev K. Pathak   Structuring and destructuring effects
                                  along a pathway toward formation of
                                  zwitterionic
                                  glycine\dottedbond(H$_2$O)$_2$ complex:
                                  many body analysis of clusters and
                                  molecular electrostatic potential
                                  investigations . . . . . . . . . . . . . 1325--1332
        Dimitrios Skouteris and   
               Antonio Lagan\`a   Electronuclear multiconfiguration
                                  time-dependent Hartree calculations on
                                  the confined H atom with mobile electron
                                  and nucleus  . . . . . . . . . . . . . . 1333--1338
                Hongwei Shi and   
              Xiangui Huang and   
                 Guixia Liu and   
                 Kunqian Yu and   
                Congying Xu and   
                  Weihua Li and   
                Bubing Zeng and   
                       Yun Tang   The role of benzoic acid in
                                  proline-catalyzed asymmetric Michael
                                  addition: a density functional theory
                                  study  . . . . . . . . . . . . . . . . . 1339--1348
                 Hamid Berriche   Electronic, spectra, and spin orbit
                                  interaction for FrAr van der Waals
                                  system . . . . . . . . . . . . . . . . . 1349--1357
                   Kun Wang and   
             Jian-Guo Zhang and   
              Tian-Tian Man and   
                     Man Wu and   
             Shao-Wen Zhang and   
             Tong-Lai Zhang and   
                        Li Yang   Novel theoretical studies of the
                                  dehydrogenation of LiBH$_2$NH$_3$  . . . 1358--1364
              M'hamed Touil and   
              Najat Hajjaji and   
              Dage Sundholm and   
             Hassan Rabaâ   Computational studies of the
                                  corrosion-inhibition efficiency of iron
                                  by triazole surfactants  . . . . . . . . 1365--1371
                  B. A. Mamedov   Unified analytical treatment for
                                  calculation of the two-dimensional
                                  Franck--Condon factors using the
                                  Duschinsky transformation  . . . . . . . 1372--1375
           Carolina Caicedo and   
        Ana Martínez and   
                 Ernesto Rivera   Theoretical study of novel porphyrins
                                  bearing electron donor--acceptor groups  1376--1383
           Stancho Stanchev and   
               Javor Mitkov and   
             Maya Georgieva and   
              Alexander Zlatkov   DFT study of the physicochemical
                                  characteristics and spectral behavior of
                                  new 8-substituted
                                  1,3,7-trimethylxanthines . . . . . . . . 1384--1393
            Ashour A. Ahmed and   
           Oliver Kühn and   
            Rifaat H. Hilal and   
               Mohamed F. Shibl   Structure and cooperativity of the
                                  hydrogen bonds in sodium dihydrogen
                                  triacetate . . . . . . . . . . . . . . . 1394--1400
       Ofelia B. Oña and   
            Diego R. Alcoba and   
            William Tiznado and   
               Alicia Torre and   
                      Luis Lain   An orbital localization criterion based
                                  on the topological analysis of the
                                  electron localization function . . . . . 1401--1408
              Chunling Wang and   
                Xiaoke Yang and   
                Endong Wang and   
                     Baiqing Li   Quantum chemistry studies of adenosine
                                  2503 methylation by
                                  S-adenosylmethionine-dependent enzymes   1409--1415
             Chui-Peng Kong and   
              Zeng-Xia Zhao and   
                Hong-Xing Zhang   Theoretical computation of low-lying
                                  electronic states of HCNS: a CASPT2
                                  study  . . . . . . . . . . . . . . . . . 1416--1421
           Giovanni Vignale and   
         Carsten A. Ullrich and   
                  Klaus Capelle   Letters to the Editor: Comment on
                                  ``Density and physical current density
                                  functional theory'' by Xiao-Yin Pan and
                                  Viraht Sahni . . . . . . . . . . . . . . 1422--1423
               Xiao-Yin Pan and   
                   Viraht Sahni   Letters to the Editor: Reply to the
                                  comment by Vignale et al . . . . . . . . 1424--1425
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 9  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 9 . . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 10, May 15, 2013

              Mehak Rohilla and   
                 Neetu Goel and   
              Tej Vir Singh and   
             P. Venugopalan and   
         N. V. Suresh Kumar and   
                      K. Tewari   Theoretical and experimental studies on
                                  solubility and reactivity behavior of
                                  lysergol, elymoclavine, and
                                  dihydrolysergol  . . . . . . . . . . . . 1427--1435
           Vladimir A. Yurovsky   On spin wavefunctions and Young
                                  orthogonal matrices  . . . . . . . . . . 1436--1439
                   Yang Cao and   
                 Dawei Wang and   
                    Bin Liu and   
                 Guijun Yao and   
                   Yutuo Fu and   
                 Xiaojun Li and   
                   Zhenggang Bi   The structure and electronic property of
                                  the smallest C$_{20}$-glycine and
                                  Gd-encapsulated C$_{20}$-glycine
                                  derivatives with potentially biological
                                  activity . . . . . . . . . . . . . . . . 1440--1446
             Salima Lakehal and   
               Nadia Ouddai and   
         Douniazed Hannachi and   
               Mohmed Bououdina   Theoretical investigation of ytterbium
                                  trichelates compounds  . . . . . . . . . 1447--1452
            Chang-Liang Sun and   
             Xiao-Nan Jiang and   
               Chang-Sheng Wang   Cooperative enhancement of water binding
                                  to antiparallel $\beta$-sheet models:
                                  Analysis by ab initio calculations . . . 1453--1460
     Alessandra S. Kiametis and   
  João B. L. Martins and   
         Luiz A. S. Romeiro and   
                Ricardo Gargano   Acetylcholinesterase inhibitors:
                                  Modeling potential candidates  . . . . . 1461--1466
                 G. H. Zeng and   
                 D. Q. Fang and   
                   W. J. Wu and   
                   R. Zhang and   
                  W. G. Xie and   
                   J. H. Wu and   
                        Y. Shen   Binding conformations, QSAR, and
                                  molecular design of
                                  Alkene-3-quinolinecarbonitriles as Src
                                  inhibitors . . . . . . . . . . . . . . . 1467--1478
                Sandor Kristyan   Theory of variational calculation with a
                                  scaling correct moment functional to
                                  solve the electronic Schrödinger equation
                                  directly for ground state one-electron
                                  density and electronic energy  . . . . . 1479--1492
                 Hua-Wei Li and   
             Sabyasachi Kar and   
                  Pinghui Jiang   Calculations of dynamic dipole
                                  polarizabilities of Li and Na atoms in
                                  Debye plasma using the model potential
                                  technique  . . . . . . . . . . . . . . . 1493--1497
         Kenneth W. Sulston and   
              Sydney G. Davison   Tensorial green-function theory of
                                  atomic-wire T-junction transmission  . . 1498--1502
                   Amlan K. Roy   Studies on some exponential-screened
                                  Coulomb potentials . . . . . . . . . . . 1503--1510
              Guangzhan Han and   
                 Yanli Ding and   
                  Ping Qian and   
                 Chao Zhang and   
                       Wei Song   Theoretical investigation of gas phase
                                  ethanol--(water)$_n$ ($ n = 1 $--$5$ )
                                  clusters and comparison with gas phase
                                  pure water clusters (water)$_n$ ($ n = 2
                                  $--$6$ ) . . . . . . . . . . . . . . . . 1511--1521
              Dragan Toprek and   
               Zoran Ivi\'c and   
                Darko Kapor and   
                 Sreten Leki\'c   Stationary polarons in discrete
                                  molecular chains . . . . . . . . . . . . 1522--1533
      Alejandro Morales-Bayuelo   Understanding the electronic
                                  reorganization in the thermal
                                  isomerization reaction of
                                  trans-3,4-dimethylcyclobutene. Origins
                                  of outward Pseudodiradical $ 2 n + 2 \pi
                                  $ torquoselectivity  . . . . . . . . . . 1534--1543
Jaime Fernández Rico and   
        Rafael López and   
                Ignacio Ema and   
       Guillermo Ramírez   Translation of real solid spherical
                                  harmonics  . . . . . . . . . . . . . . . 1544--1548
       Mohammad Hadi Ghatee and   
                   Leila Pakdel   Pyridine adsorption on small
                                  Ni$_n$-cluster ($ n = 2, 3, 4 $ ): a
                                  study of geometry and electronic
                                  structure  . . . . . . . . . . . . . . . 1549--1555
       Félix Moncada and   
            Lalita S. Uribe and   
            Jonathan Romero and   
            Andrés Reyes   Hydrogen isotope effects on covalent and
                                  noncovalent interactions: the case of
                                  protonated rare gas clusters . . . . . . 1556--1561
                  Xiuhui Lu and   
               Zhenxia Lian and   
               Dongting Liu and   
                     Weijie Bao   Ab initio study of the mechanism of
                                  forming a spiro-heterocyclic ring
                                  compound involving Si and Ge from
                                  dichlorosilylene
                                  germylidene(Cl$_2$SiGe:) and
                                  formaldehyde . . . . . . . . . . . . . . 1562--1567
            Wolfhard H. G. Koch   On the ``Wolfsberg--Helmholz
                                  Conjecture'' of ``Extended--Hückel
                                  Theory'' . . . . . . . . . . . . . . . . 1568--1572
            Wolfhard H. G. Koch   Explicit and implicit multi-center
                                  integrations . . . . . . . . . . . . . . 1573--1583
             Marcos Becerra and   
     Víctor Posligua and   
       Eduardo V. Ludeña   Non-Born--Oppenheimer nuclear and
                                  electronic densities for a
                                  Hooke--Coulomb model for a four-particle
                                  system . . . . . . . . . . . . . . . . . 1584--1590
                     He Lin and   
              Shun-Guan Zhu and   
                  Lin Zhang and   
               Xin-Hua Peng and   
             Peng-Yuan Chen and   
                   Hong-Zhen Li   Intermolecular interactions,
                                  thermodynamic properties, crystal
                                  structure, and detonation performance of
                                  HMX/NTO cocrystal explosive  . . . . . . 1591--1599
                 E. Fabiano and   
       Lucian A. Constantin and   
                  F. Della Sala   Erratum: Testing the broad applicability
                                  of the PBEint GGA functional and its
                                  one-parameter hybrid form  . . . . . . . 1600--1600
               Kieron Burke and   
                Lucas O. Wagner   Erratum: DFT in a nutshell . . . . . . . 1601--1601
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 10 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 10  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 11, June 5, 2013

               Samantha Jenkins   Perspective: Quantum topology phase
                                  diagrams for molecules, clusters, and
                                  solids . . . . . . . . . . . . . . . . . 1603--1608
                 Steve Scheiner   Reviews: Detailed comparison of the
                                  pnicogen bond with chalcogen, halogen,
                                  and hydrogen bonds . . . . . . . . . . . 1609--1620
           Mohamed F. Shibl and   
                    Li Dang and   
             Rajesh K. Raju and   
            Michael B. Hall and   
             Edward N. Brothers   A mechanism for the addition of ethylene
                                  to nickel bis-dithiolene . . . . . . . . 1621--1625
          Ilya G. Ryabinkin and   
           Viktor N. Staroverov   Exact relations between the electron
                                  density and external potential for
                                  systems of interacting and
                                  noninteracting electrons . . . . . . . . 1626--1632
            Sabri Messaoudi and   
             Bechir Bejaoui and   
              Fourat Akrout and   
          Malika Bel Hassen and   
                 Cherif Sammari   Exploration of the reactivity of
                                  N$_2$O$_5$ with two Si(OH)$_4$ monomers
                                  using electronic structure methods . . . 1633--1640
             Ming-Xing Song and   
               Zhao-Min Hao and   
                Zhi-Jian Wu and   
               Shu-Yan Song and   
                 Liang Zhou and   
              Rui-Ping Deng and   
                 Hong-Jie Zhang   Efficient blue-emitting Ir(III)
                                  complexes with
                                  phenyl-methyl-benzimidazolyl and
                                  picolinate ligands: a DFT and
                                  time-dependent DFT study . . . . . . . . 1641--1649
         Shahram Motaghiani and   
           Kavoos Mirabbaszadeh   Density functional study of platinum
                                  polyyne monomer, oligomer, and polymer:
                                  Ground state geometrical and electronic
                                  structures . . . . . . . . . . . . . . . 1650--1659
                 Yufang Qin and   
                   Li Zheng and   
                   Jifeng Huang   Locating apoptosis proteins by
                                  incorporating the signal peptide
                                  cleavage sites into the general form of
                                  Chou's Pseudo amino acid composition . . 1660--1667
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 11 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 11  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 12, June 15, 2013

       Andrey V. Ilatovskiy and   
              Ruben Abagyan and   
                 Irina Kufareva   Perspectives: Quantum mechanics
                                  approaches to drug research in the era
                                  of structural chemogenomics  . . . . . . 1669--1675
      O. Anatole von Lilienfeld   Tutorial Reviews: First principles view
                                  on chemical compound space: Gaining
                                  rigorous atomistic control of molecular
                                  properties . . . . . . . . . . . . . . . 1676--1689
      Sumantra Bhattacharya and   
               Nayana Vaval and   
                     Sourav Pal   Fock space multireference coupled
                                  cluster theory: Study of shape resonance 1690--1695
              Wen-Fei Huang and   
            Hsin-Tsung Chen and   
                      M. C. Lin   Computational investigation of the
                                  adsorption and reactions of SiH$_x$ ( $
                                  x = 0 $--$4$ ) on TiO$_2$ anatase (101)
                                  and rutile (110) surfaces  . . . . . . . 1696--1708
 Luís Pinto da Silva and   
 Joaquim C. G. Esteves da Silva   Chemiluminescence of 1,2-dioxetanone
                                  studied by a closed-shell DFT approach   1709--1716
          Younes Valadbeigi and   
            Hossein Farrokhpour   DFT, CBS-Q, W1BD and G4MP2 calculation
                                  of the proton and electron affinities,
                                  gas phase basicities and ionization
                                  energies of saturated and unsaturated
                                  carboxylic acids (C$_1$--C$_4$ ) . . . . 1717--1721
         Salvatore Mandr\`a and   
   Stéphanie Valleau and   
                 Michele Ceotto   Deep nuclear resonant tunneling thermal
                                  rate constant calculations . . . . . . . 1722--1734
          Putikam Raghunath and   
                Yun-Min Lee and   
              Shang-Ying Wu and   
              Jong-Shinn Wu and   
                 Ming-Chang Lin   Ab initio chemical kinetics for
                                  reactions of H atoms with SiH $_x$ ( $ x
                                  = 1 $--$3$ ) radicals and related
                                  unimolecular decomposition processes . . 1735--1746
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 12 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 12  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 13, July 5, 2013

              Munmun Khatua and   
       Debdutta Chakraborty and   
         Pratim Kumar Chattaraj   Reviews: Density dynamics in some
                                  quantum systems  . . . . . . . . . . . . 1747--1771
  Andréi Zaitsevskii and   
               Anatoly V. Titov   Interaction of copernicium with gold:
                                  Assessment of applicability of simple
                                  density functional theories  . . . . . . 1772--1774
    Padeleimon Karafiloglou and   
            Katerina Kyriakidou   Unpaired electrons at the second-order
                                  reduced density matrix level: Covalent
                                  bonding, and Coulomb and Fermi
                                  correlations in closed shell systems . . 1775--1786
               Andrea Frank and   
          Andreas Berkefeld and   
           Matthias Drexler and   
       Heiko M. Möller and   
                Thomas E. Exner   Small changes --- Huge influences: NMR
                                  chemical shifts of Ni(II) complexes with
                                  polar substrates . . . . . . . . . . . . 1787--1793
            Enrique Poulain and   
        Alberto Rubio-Ponce and   
             Victor Hugo Uc and   
            Virineya Bertin and   
             Oscar Olvera-Neria   Importance of Pd and Pt excited states
                                  in N$_2$ O capture and activation: a
                                  comparative study with Rh and Au atoms   1794--1802
            Mojtaba Alipour and   
                Afshan Mohajeri   Assessing the performance of density
                                  functional theory for the dynamic
                                  polarizabilities of amino acids:
                                  Treatment of correlation and role of
                                  exact exchange . . . . . . . . . . . . . 1803--1811
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 13 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 13  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 14, July 15, 2013

   Andrei L. Tchougréeff   Editorial: The 13th V. A. Fock meeting
                                  on quantum and computational chemistry   1813--1813
                   Pere Alemany   Perspective: Analyzing the electronic
                                  structure of molecules using continuous
                                  symmetry measures  . . . . . . . . . . . 1814--1820
         Péter G. Szalay   Perspectives: Can coupled-cluster
                                  methods be used to describe excited
                                  states of the building blocks of DNA?    1821--1827
         Alexander Nemukhin and   
                 Igor Topol and   
               Jack Collins and   
                 Maria Khrenova   Perspectives: Quantum chemistry in
                                  studies of fluorescent and photosensing
                                  proteins . . . . . . . . . . . . . . . . 1828--1832
Andrei L. Tchougréeff and   
        Andrei M. Tokmachev and   
            Richard Dronskowski   Reviews: Resonance theory of catalytic
                                  action of transition-metal complexes:
                                  Isomerization of quadricyclane to
                                  norbornadiene catalyzed by metal
                                  porphyrins . . . . . . . . . . . . . . . 1833--1846
            Boris F. Minaev and   
            N. Arul Murugan and   
               Hans Ågren   Reviews: Dioxygen spectra and
                                  bioactivation  . . . . . . . . . . . . . 1847--1867
          Igor V. Abarenkov and   
            Maksim A. Boyko and   
                Peter V. Sushko   Localized directed orbitals representing
                                  chemical bonds in ion-covalent crystals  1868--1876
            Maksim A. Boyko and   
              Igor V. Abarenkov   Crystal band structure from the embedded
                                  cluster  . . . . . . . . . . . . . . . . 1877--1883
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 14 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 14  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 15, August 5, 2013

        Christopher Arntsen and   
               Randa Reslan and   
           Samuel Hernandez and   
                     Yi Gao and   
               Daniel Neuhauser   Direct delocalization for calculating
                                  electron transfer in fullerenes  . . . . 1885--1889
        Bojana D. Ostoji\'c and   
         Slobodan Mi\vsi\'c and   
  Dragana S. \Dbaror\dbarevi\'c   A theoretical study of conformational
                                  flexibility, magnetic properties, and
                                  polarizabilities of
                                  trimethylnaphthalenes  . . . . . . . . . 1890--1898
                 Maxim Zakharov   Performance of numerical atom-centered
                                  basis sets in the ground-state
                                  correlated calculations of noncovalent
                                  interactions: Water and methane dimer
                                  cases  . . . . . . . . . . . . . . . . . 1899--1918
           Abbas Yousefpour and   
      Sepideh Amjad Iranagh and   
              Yousef Nademi and   
                Hamid Modarress   Molecular dynamics simulation of
                                  nonsteroidal antiinflammatory drugs,
                                  naproxen and relafen, in a lipid bilayer
                                  membrane . . . . . . . . . . . . . . . . 1919--1930
Diego Cortés Arriagada and   
       Luís Sanhueza and   
                 Kerry Wrighton   Removal of 4-chlorophenol using
                                  graphene, graphene oxide, and $A$-doped
                                  graphene $ (A = N, B) $: a computational
                                  study  . . . . . . . . . . . . . . . . . 1931--1939
Natarajan Sathiyamoorthy Venkataramanan and   
        Ambigapathy Suvitha and   
           Hiroshi Mizuseki and   
              Yoshiyuki Kawazoe   A theoretical study of the effects of
                                  transition metal dopants on the
                                  adsorption and dissociation of hydrogen
                                  on nickel clusters . . . . . . . . . . . 1940--1948
        Michael B. Tsinberg and   
             Rohith Chindam and   
              Jonathan D. Gough   Structural and charge-transfer
                                  properties of indolylfulgides  . . . . . 1949--1955
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 15 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 15  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 16, August 15, 2013

        Mickhail V. Ryzhkov and   
         Alexei Mirmelstein and   
                Sung-Woo Yu and   
           Brandon W. Chung and   
                 James G. Tobin   Probing actinide electronic structure
                                  through Pu cluster calculations  . . . . 1957--1965
       Shabaan A. K. Elroby and   
            Ashour A. Ahmed and   
                Rifaat H. Hilal   Conformational preference and mechanism
                                  of decarboxylation of levodopa. A
                                  quantum dynamics/quantum mechanics study 1966--1974
                 Haichen Li and   
                  Yuanyuan Qiao   Bimolecular nature of boron trifluoride
                                  catalyzed glycosylation of a galactosyl
                                  donor: the role of the acceptor  . . . . 1975--1980
             Zahra Jamshidi and   
          Kiomars Eskandari and   
              S. Mohammad Azami   Nature of closed- and open-shell
                                  interactions between noble metals and
                                  rare gas atoms . . . . . . . . . . . . . 1981--1991
                  Qian-Lin Tang   H$_2$S splitting on Cu(110): Insight
                                  from combined periodic density
                                  functional theory calculations and
                                  microkinetic simulation  . . . . . . . . 1992--2001
 M. Merced Montero-Campillo and   
M. Natália D. S. Cordeiro   Mechanism of aziridination of styrene
                                  catalyzed by copper(I) bis(oxazoline)    2002--2011
   Ond\vrej \vCertík and   
                  Peter Winkler   Computation of screened two-electron
                                  matrix elements  . . . . . . . . . . . . 2012--2018
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 16 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 16  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 17, September 5, 2013

         Ad\`ele D. Laurent and   
                Denis Jacquemin   Review: TD--DFT benchmarks: a review . . 2019--2039
                    Mario Valle   Tutorial Review: Visualization: a
                                  cognition amplifier  . . . . . . . . . . 2040--2052
          Lawrence J. Dunne and   
          Erkki J. Brändas   Superconductivity from repulsive
                                  electronic correlations on alternant
                                  cuprate and iron-based lattices  . . . . 2053--2059
                Rita Kakkar and   
                 Mamta Bhandari   Theoretical investigation of the
                                  alloxan--dialuric acid redox cycle . . . 2060--2069
        Alexander P. Koufos and   
Dimitrios A. Papaconstantopoulos   Electronic structure of francium . . . . 2070--2077
              Ray Hefferlin and   
           Jonathan Sackett and   
                   Jeremy Tatum   Why do molecules echo atomic
                                  periodicity? . . . . . . . . . . . . . . 2078--2089
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 17 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 17  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 18, September 15, 2013

                Sven Heiles and   
                Roy L. Johnston   Review: Global optimization of clusters
                                  using electronic structure methods . . . 2091--2109
          Art D. Bochevarov and   
              Edward Harder and   
           Thomas F. Hughes and   
        Jeremy R. Greenwood and   
             Dale A. Braden and   
            Dean M. Philipp and   
              David Rinaldo and   
            Mathew D. Halls and   
                 Jing Zhang and   
            Richard A. Friesner   Software News & Updates: Jaguar: a
                                  high-performance quantum chemistry
                                  software program with strengths in life
                                  and materials sciences . . . . . . . . . 2110--2142
                     Jan Dillen   Congested molecules. Where is the steric
                                  repulsion? An analysis of the electron
                                  density by the method of interacting
                                  quantum atoms  . . . . . . . . . . . . . 2143--2153
           Alberto Baggioli and   
          Stefano V. Meille and   
                 Guido Raos and   
                Riccardo Po and   
           Martin Brinkmann and   
              Antonino Famulari   Intramolecular CH/$\pi$ interactions in
                                  alkylaromatics: Monomer conformations
                                  for poly(3-alkylthiophene) atomistic
                                  models . . . . . . . . . . . . . . . . . 2154--2162
              Mihai V. Putz and   
            Pratim K. Chattaraj   Electrophilicity kernel and its
                                  hierarchy through softness in conceptual
                                  density functional theory  . . . . . . . 2163--2171
       Victor García and   
             David Zorrilla and   
        Manuel Fernández   Electronic confinement effects on the
                                  reaction field type calculations of
                                  solvent effects  . . . . . . . . . . . . 2172--2179
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 18 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 18  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 19, October 5, 2013

          Richard H. Squire and   
            Norman H. March and   
         Rebecca A. Minnick and   
             Richard Turschmann   Tutorial Review: Comparison of various
                                  types of coherence and emergent coherent
                                  systems  . . . . . . . . . . . . . . . . 2181--2199
                 Hong Zhang and   
                    Haifeng Yin   Plasmon resonances and plasmon-induced
                                  charge transport in linear atomic chains 2200--2205
                 Pablo A. Denis   Theoretical characterization of hydrogen
                                  pentoxide, H$_2$O$_5$  . . . . . . . . . 2206--2212
                   Chen Guo and   
              Zhong-Hua Cui and   
                   Yi-Hong Ding   Structures, energetics, and isomerism of
                                  [Be, C, O, S]: Stability of triply
                                  bonded sulfur  . . . . . . . . . . . . . 2213--2219
              Run-Ning Zhao and   
               Yanhong Yuan and   
                   Fuyi Liu and   
               Ju-Guang Han and   
                    LiuSi Sheng   A computational investigation on the
                                  geometries, stabilities, antioxidant
                                  activity, and the substituent effects of
                                  the L-ascorbic acid and their
                                  derivatives  . . . . . . . . . . . . . . 2220--2227
                     Jie Xu and   
                     Lin Xu and   
               Ming-biao Xu and   
                   Lin Zhao and   
               Xiao-ming Wu and   
              Shou-chen Wen and   
                   Wei-hong Liu   Theoretical analyses of the host--guest
                                  interaction within chlorine hydrate  . . 2228--2233
               Laibin Zhang and   
                 Tingqi Ren and   
                Xiuqin Yang and   
                Liuzhu Zhou and   
                    Xiaoming Li   Intermolecular interactions of a
                                  size-expanded guanine analogue with gold
                                  nanoclusters . . . . . . . . . . . . . . 2234--2242
                   Juan Ren and   
                 Hong Zhang and   
                    Xinlu Cheng   Electronic and magnetic properties of
                                  all $ 3 d $ transition-metal-doped ZnO
                                  monolayers . . . . . . . . . . . . . . . 2243--2250
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 19 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 19  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 20, October 15, 2013

                 Wenwen Cui and   
                 Cheng Wang and   
              Jingling Shao and   
                    Xiaolei Zhu   Geometry, stability, and isomerization
                                  of B$_n$N$_2$ ($ n = 1 $--$6$ ) isomers  2251--2260
                  Long Chen and   
                Fenglei Cao and   
                       Huai Sun   Ab initio study of the $ \pi $--$ \pi $
                                  interactions between CO$_2$ and benzene,
                                  pyridine, and pyrrole  . . . . . . . . . 2261--2266
                     Nan Lu and   
                   Huatian Wang   Theoretical study of enantiomeric and
                                  geometric control in chiral
                                  guanidine-catalyzed asymmetric
                                  1,4-addition of 5H-oxazol-4-ones . . . . 2267--2276
        Nikolai S. Mosyagin and   
       Aleksander N. Petrov and   
           Anatoly V. Titov and   
          Andrei V. Zaitsevskii   Generalized relativistic effective core
                                  potential calculations of the adiabatic
                                  potential curve and spectroscopic
                                  constants for the ground electronic
                                  state of the Ca$_2$ molecule . . . . . . 2277--2281
      Fernando Adan Serrano and   
                   Shi-Hai Dong   Proper quantization rule approach to
                                  three-dimensional quantum dots . . . . . 2282--2286
              Ximena Zarate and   
             Eduardo Schott and   
       Leonor Alvarado-Soto and   
             Todd C. Sutherland   A molecular study of
                                  tetrakis($p$-methoxyphenyl)porphyrin and
                                  its Zn(II) complex as discotic liquid
                                  crystals . . . . . . . . . . . . . . . . 2287--2294
                     Xiang Chen   DNA sequencing with titanium nitride
                                  electrodes . . . . . . . . . . . . . . . 2295--2305
             Sven A. de Marothy   Autocatalytic decomposition of carbonic
                                  acid . . . . . . . . . . . . . . . . . . 2306--2311
                 Zejin Yang and   
              Patrick Duffy and   
                      Feng Wang   Inheritance and correlation of nucleic
                                  acid pyrimidine bases  . . . . . . . . . 2312--2318
               Mehdi Zamani and   
         Hossein A. Dabbagh and   
            Hossein Farrokhpour   Gas storage of simple molecules in boron
                                  oxide nanocapsules . . . . . . . . . . . 2319--2332
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 20 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 20  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 21, November 5, 2013

           Takeshi Miyakawa and   
             Ryota Morikawa and   
              Masako Takasu and   
          Kimikazu Sugimori and   
              Taku Mizukami and   
         Kazutomo Kawaguchi and   
              Hiroaki Saito and   
                   Hidemi Nagao   Molecular dynamics simulations of the
                                  Hras-GTP complex and the Hras-GDP
                                  complex  . . . . . . . . . . . . . . . . 2333--2337
                    Li Wang and   
                Jinmiao Wen and   
                Hongqing He and   
                  Jinglai Zhang   A dual-level direct dynamics study on
                                  the hydrogen abstraction reaction of
                                  oxygen atom with methylhydrazine . . . . 2338--2344
                Kouji Chiba and   
           Toshiyuki Hirano and   
             Fumitoshi Sato and   
               Masahiro Okamoto   Clarification of the role of protein in
                                  carbonmonoxy myoglobin by investigating
                                  electronic states  . . . . . . . . . . . 2345--2354
                        Feng Yu   Intermolecular interactions of formic
                                  acid with benzene: Energy decomposition
                                  analyses with ab initio MP2 and
                                  double-hybrid density functional
                                  computations . . . . . . . . . . . . . . 2355--2360
           Batoul Makiabadi and   
      Mohammad Zakarianejad and   
           Sotoodeh Bagheri and   
         Hamid Reza Masoodi and   
          Raziyeh Sadaat Aghaie   Intermolecular interactions in
                                  uracil--nitrous acid complexes:
                                  structures, binding energy, topological
                                  properties, and nuclear magnetic
                                  resonance study  . . . . . . . . . . . . 2361--2371
          Younes Valadbeigi and   
            Hossein Farrokhpour   Theoretical study on keto--enol
                                  tautomerism and isomerization in pyruvic
                                  acid . . . . . . . . . . . . . . . . . . 2372--2378
                     Dan Li and   
               Yuliang Wang and   
                   Jun Wang and   
                   Yingtao Zhao   Influence of collision energy and
                                  reagent vibrational excitation on the
                                  dynamics of the reaction H $+$ LiH . . . 2379--2384
               Jinghui Wang and   
                    Feng Li and   
                     Yan Li and   
               Yinfeng Yang and   
                   Bin Wang and   
               Shuwei Zhang and   
                      Ling Yang   Insight into the structural requirements
                                  of benzimidazole derivatives as
                                  interleukin-2 inducible t-cell kinase
                                  inhibitors by computational explorations 2385--2396
           Wiem Felah Gtari and   
            Bahoueddine Tangour   A theoretical study of the dihydrogen
                                  molecule confined inside carbon
                                  nanotubes  . . . . . . . . . . . . . . . 2397--2404
                 Hamid Berriche   Potential energy and dipole moment of
                                  the Na$_2^+$ ionic molecule  . . . . . . 2405--2412
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 21 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 21  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 22, November 15, 2013

             Milan Randi\'c and   
            Marjana Novi\vc and   
              Dejan Plav\vsi\'c   Review: Milestones in graphical
                                  bioinformatics . . . . . . . . . . . . . 2413--2446
               Masashi Hatanaka   Evaluation of optical activities by
                                  modern semi-empirical methods  . . . . . 2447--2456
               Jinfeng Zhao and   
               Chuanzhi Sun and   
                    Nan Sun and   
                   Lin Meng and   
                    Dezhan Chen   Theoretical study on the mechanism of
                                  the reaction for alkene hydroaminations
                                  catalyzed by chiral aldehyde . . . . . . 2457--2463
                  Ranran Du and   
               Bingbing Suo and   
                Huixian Han and   
                   Yibo Lei and   
                   Gaohong Zhai   Theoretical study of electronic
                                  structure of rhodium mononitride and
                                  interpretation of experimental spectra   2464--2470
           Ankur Kanti Guha and   
                Ujjal Gogoi and   
              Ashwini K. Phukan   Revisiting the reactivity of different
                                  carbon bases: a theoretical study  . . . 2471--2477
Ramón Alain Miranda-Quintana and   
Marco Martínez González   Deflation techniques in quantum
                                  chemistry: Excited states from ground
                                  states . . . . . . . . . . . . . . . . . 2478--2488
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 22 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 22  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 23, December 5, 2013

            Anatoliy V. Luzanov   Nonstationarity and related measures for
                                  time-dependent Hartree--Fock and
                                  multiconfigurational models  . . . . . . 2489--2505
                Wei-Wei Zhu and   
                    Lin Jin and   
              Zhong-Hua Cui and   
             Shao-Wen Zhang and   
                   Yi-Hong Ding   Understanding the oxidation of the
                                  tricarbon radical C$_3$H: a reaction
                                  pathway survey . . . . . . . . . . . . . 2506--2513
                 Cheng Wang and   
                 Wenwen Cui and   
              Jingling Shao and   
                Xiaolei Zhu and   
                     Xiaohua Lu   Exploration on the structure, stability,
                                  and isomerization of planar C$_n$B$_5$
                                  ($ n = 1 $--$7$ ) clusters . . . . . . . 2514--2522
Mallikarjunachari V. N. Uppuladinne and   
                 Vinod Jani and   
      Uddhavesh B. Sonavane and   
              Rajendra R. Joshi   Quantum chemical studies of novel
                                  2$^\prime $--4$^\prime $
                                  conformationally restricted antisense
                                  monomers . . . . . . . . . . . . . . . . 2523--2533
              Frederick W. King   High-precision calculations of the
                                  hyperfine constants and some selected
                                  transition energies for the low-lying
                                  $^4$S levels of the lithium atom . . . . 2534--2539
Marcos Andre Pereira dos Santos and   
   Wiliam Ferreira da Cunha and   
Pedro Henrique de Oliveira Neto and   
         Geraldo Magela e Silva   Influence of bipolaron density on the
                                  transport properties of thermalized
                                  organic conductors . . . . . . . . . . . 2540--2545
                 Xiaohui Yu and   
                Tingjun Hou and   
                 Youyong Li and   
                  Xuhui Sun and   
                 Shuit-Tong Lee   Effective band gap reduction of titanium
                                  oxide semiconductors by codoping from
                                  first-principles calculations  . . . . . 2546--2553
             Emma Ahlstrand and   
     Daniel Spångberg and   
          Kersti Hermansson and   
                   Ran Friedman   Interaction energies between metal ions
                                  (Zn$^{2+}$ and Cd$^{2+}$ ) and
                                  biologically relevant ligands  . . . . . 2554--2562
           Rashid R. Valiev and   
           Victor N. Cherepanov   The influence of benzene rings on
                                  aromatic pathways in the porphyrins  . . 2563--2567
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 23 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 23  . . . i--ii

International Journal of Quantum Chemistry
Volume 113, Number 24, December 15, 2013

              Li Guang Jiao and   
                     Yew Kam Ho   Complex-scaling calculations for
                                  resonance states of He with screened
                                  Coulomb potentials . . . . . . . . . . . 2569--2579
       Sergey V. Bondarchuk and   
            Boris F. Minaev and   
            Alexander Yu. Fesak   Theoretical study of the triplet state
                                  aryl cations recombination: a possible
                                  route to unusually stable doubly charged
                                  biphenyl cations . . . . . . . . . . . . 2580--2588
Moyocoyani Molina-Espíritu and   
        Rodolfo O. Esquivel and   
         Juan Carlos Angulo and   
        Juan Antolín and   
              Cristina Iuga and   
         Jesús S. Dehesa   Information-theoretical analysis for the
                                  S$_N$2 exchange reaction CH$_3$Cl $+$
                                  F$^-$  . . . . . . . . . . . . . . . . . 2589--2599
       Pradeep Kumar Shukla and   
                   P. C. Mishra   Base pairing patterns of DNA base lesion
                                  spiroiminodihydantoin: A DFT study . . . 2600--2604
                Dongdong Qi and   
               Jianzhuang Jiang   The electronic structures and charge
                                  transfer properties of
                                  tetra(naphthalene-dione)porphyrins and
                                  tetra(naphthalene-dithione)porphyrins as
                                  dye-sensitized solar cell skeleton . . . 2605--2610
          Marta Ga\ly\'nska and   
                 Petter Persson   Emerging polymorphism in nanostructured
                                  TiO$_2$: Quantum chemical comparison of
                                  anatase, rutile, and brookite clusters   2611--2620
       Leonardo M. da Costa and   
      Stanislav R. Stoyanov and   
      Raimundo N. Damasceno and   
José Walkimar de M. Carneiro   Density functional theory investigation
                                  of the binding interactions between
                                  phosphoryl, carbonyl, imino, and
                                  thiocarbonyl ligands and the pentaaqua
                                  nickel(II) complex: Coordination
                                  affinity and associated parameters . . . 2621--2628
                Wenliang Li and   
             Hongsheng Zhai and   
                   Yan Feng and   
                  JuanJuan Zhao   A comparison of attack angle dependence
                                  of exchange channel of reaction H + HS
                                  ($ v = 0, 1 $; $ j = 0 $ ) on
                                  3A$^{\prime \prime }$ and 3A$^\prime $
                                  surfaces . . . . . . . . . . . . . . . . 2629--2633
            Michael Chrysos and   
                   David Kremer   Letters to the Editor: Comment on ``CCSD
                                  study of anharmonic Raman cross sections
                                  of fundamental, overtone, and
                                  combination transitions''  . . . . . . . 2634--2636
           Luciano N. Vidal and   
            Pedro A. M. Vazquez   Letters to the Editor: Reply to the
                                  comment on ``CCSD study of anharmonic
                                  Raman cross sections of fundamental,
                                  overtone, and combination transitions''  2637--2639
                      Anonymous   Cover Image: Inside Cover, Volume 113,
                                  Issue 24 . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 113, Issue 24  . . . i--ii


International Journal of Quantum Chemistry
Volume 114, Number 1, January 5, 2014

            Gloria Tabacchi and   
                Ettore Fois and   
             Davide Barreca and   
             Alberto Gasparotto   Perspectives: Opening the Pandora's jar
                                  of molecule-to-material conversion in
                                  chemical vapor deposition: Insights from
                                  theory . . . . . . . . . . . . . . . . . 1--7
           Matthew D. Krcha and   
               Michael J. Janik   Perspectives: Challenges in the use of
                                  density functional theory to examine
                                  catalysis by M-doped ceria surfaces  . . 8--13
           Burak Himmetoglu and   
              Andrea Floris and   
       Stefano de Gironcoli and   
              Matteo Cococcioni   Review: Hubbard-corrected DFT energy
                                  functionals: The $ L D A + U $
                                  description of correlated systems  . . . 14--49
      Roberto Flores-Moreno and   
               Edwin Posada and   
       Félix Moncada and   
            Jonathan Romero and   
               Jorge Charry and   
  Manuel Díaz-Tinoco and   
  Sergio A. González and   
   Néstor F. Aguirre and   
            Andrés Reyes   Software News & Updates: LOWDIN: the any
                                  particle molecular orbital code  . . . . 50--56
         Elizabeth C. Beret and   
          Merel M. van Wijk and   
           Luca M. Ghiringhelli   Reaction cycles and poisoning in
                                  catalysis by gold clusters: a
                                  thermodynamics approach  . . . . . . . . 57--65
                 Erping Sun and   
              Junfeng Zhang and   
                     Rui Li and   
                Qixiang Sun and   
                Changli Wei and   
                 Haifeng Xu and   
                       Bing Yan   Geometries, vibrational frequencies, and
                                  excitation energies of a series of
                                  fluorine-substituted carbenes, FCX (X
                                  $=$ H, F, Cl, Br, and I): a high-level
                                  multireference configuration interaction
                                  study  . . . . . . . . . . . . . . . . . 66--73
               Ruiyang Xiao and   
            Matthew Noerpel and   
               Hoi Ling Luk and   
                 Zongsu Wei and   
                Richard Spinney   Thermodynamic and kinetic study of
                                  ibuprofen with hydroxyl radical: a
                                  density functional theory approach . . . 74--83
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 1  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 114, Issue 1 . . . . i--ii

International Journal of Quantum Chemistry
Volume 114, Number 2, January 15, 2014

               Ivan Rivalta and   
                Artur Nenov and   
             Giulio Cerullo and   
              Shaul Mukamel and   
                Marco Garavelli   Perspectives: Ab initio simulations of
                                  two-dimensional electronic spectra: The
                                  SOS/QM/MM approach . . . . . . . . . . . 85--93
                Lucas K. Wagner   Perspectives: Quantum Monte Carlo for Ab
                                  Initio calculations of energy-relevant
                                  materials  . . . . . . . . . . . . . . . 94--101
              Zhi-Qiang You and   
                  Chao-Ping Hsu   Reviews: Theory and calculation for the
                                  electronic coupling in excitation energy
                                  transfer . . . . . . . . . . . . . . . . 102--115
          Ana Simões and   
                Kostas Gavroglu   Reviews: P.-O. Löwdin and the
                                  International Journal of Quantum
                                  Chemistry: a kaleidoscopic agenda for
                                  quantum chemistry  . . . . . . . . . . . 116--127
              Hongying Zhuo and   
                    Hong Yu and   
               Qingzhong Li and   
                  Wenzuo Li and   
                   Jianbo Cheng   Some measures for mediating the
                                  strengths of halogen bonds with the B--B
                                  bond in diborane(4) as an unconventional
                                  halogen acceptor . . . . . . . . . . . . 128--137
                Wenfang Liu and   
             Bingqiang Wang and   
               Caiyun Zhang and   
                Xiaofen Yin and   
                     Jian Zhang   Theoretical study on a chemosensor for
                                  fluoride anion-based on a urea
                                  derivative . . . . . . . . . . . . . . . 138--144
          A. Subha Mahadevi and   
             G. Narahari Sastry   Modulation of hydrogen bonding upon ion
                                  binding: Insights into cooperativity . . 145--153
               Ali Ebrahimi and   
           Najmeh Mostafavi and   
                   Pouya Karimi   Presentation of a new index for
                                  estimation of aromaticity in halo- and
                                  cyanobenzenes: the role of potential
                                  energy in aromaticity  . . . . . . . . . 154--161
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 2  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 114, Issue 2 . . . . i--ii

International Journal of Quantum Chemistry
Volume 114, Number 3, February 5, 2014

                  Amitesh Maiti   Review: Atomistic modeling toward
                                  high-efficiency carbon capture: a brief
                                  survey with a few illustrative examples  163--175
                 Li-ling Ai and   
                   Jing-yao Liu   Theoretical study on the reaction of
                                  (Z)-CF$_3$CH\doublebondCHCF$_3$ with OH
                                  radicals . . . . . . . . . . . . . . . . 176--182
            Xiao-Hong Shang and   
                  Yu-Qi Liu and   
               Juan-Juan Su and   
          Godefroid Gahungu and   
               Xiao-Chun Qu and   
                    Zhi-Jian Wu   Theoretical study on the electronic
                                  structures and optical properties of
                                  blue-green and blue phosphorescent
                                  iridium(III) complexes with
                                  tetraphenylimidodiphosphinate ligand . . 183--191
     Milan Z. Milovanovi\'c and   
          Stanka V. Jerosimi\'c   Theoretical investigation of geometry
                                  and stability of small lithium-iodide
                                  Li$_n$I ($ n = 2 $--$6$ ) clusters . . . 192--208
Maria Belén Márquez and   
  Silvia Antonia Brandán   A structural and vibrational
                                  investigation on the antiviral
                                  deoxyribonucleoside thymidine agent in
                                  gas and aqueous solution phases  . . . . 209--221
               Yuan-chao Li and   
               Ya-qing Feng and   
               Ya-ting Wang and   
             Chen-cheng Fan and   
                Xiu-jun Liu and   
               Xiang-gao Li and   
                      Bao Zhang   Design of high-performance chlorine type
                                  dyes for dye-sensitized solar cells  . . 222--232
               Xiao-Yin Pan and   
                   Viraht Sahni   Letter to the Editor: Comment on
                                  ``Density and physical current density
                                  functional theory''  . . . . . . . . . . 233--236
         Katsuhiko Koyanagi and   
               Yukiumi Kita and   
             Masanori Tachikawa   Corrigendum: Vibrational enhancement of
                                  positron affinities for nonpolar carbon
                                  dioxide and carbon disulfide molecules:
                                  Multi-component molecular orbital study
                                  for vibrational excited states . . . . . 237--238
           Minhhuy Hô and   
Ramón Hernández-Lamoneda   Corrigendum: Theoretical study of the
                                  agostic bond in Me$_2$ Al(tBu$_2$
                                  pz)$_2$ Li(THF)  . . . . . . . . . . . . 239--239
                      Anonymous   Cover Image: Cover, Volume 114, Issue 3  i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 3  . . . . . . . . . . . . . . . . iii--iv

International Journal of Quantum Chemistry
Volume 114, Number 4, February 15, 2014

      Alexander B. Rozhenko and   
   Sergiy S. Mykhaylychenko and   
            Nadiya V. Pikun and   
      Yuriy G. Shermolovich and   
              Jerzy Leszczynski   Intermediate carbene formation in the
                                  reaction of thioamides with phosphorus
                                  (III) derivatives: Quantum chemical
                                  investigation  . . . . . . . . . . . . . 241--248
                Guangcai Ma and   
                   Yulin Li and   
                  Lixin Wei and   
                Yongjun Liu and   
                    Chengbu Liu   A density functional theory study on the
                                  catalytic mechanism of
                                  hydroxycinnamoyl-CoA hydratase-lyase . . 249--254
                Mojtaba Alipour   Theoretical determination of the
                                  differential polarizability and
                                  anisotropy of alkaline earth oxide
                                  nanoclusters (BeO)$_n$ [$ n = 2 $--$9$
                                  ]: the basis set and electron
                                  correlation effects  . . . . . . . . . . 255--260
                 Andrzej Eilmes   Effect of molecular vibrations on the
                                  MD/QC-simulated absorption spectra . . . 261--270
               Rahla Naghma and   
                   Bobby Antony   Total scattering cross sections for
                                  ethylene by electron impact for incident
                                  electron energies from 1 to 2000 eV  . . 271--277
              Shang-Ying Wu and   
                Yun-Min Lee and   
              Jong-Shinn Wu and   
                 Ming-Chang Lin   Ab initio chemical kinetics for the
                                  unimolecular decomposition of
                                  Si$_2$H$_5$ radical and related reverse
                                  bimolecular reactions  . . . . . . . . . 278--288
                 Maoping Pu and   
               Timofei Privalov   Multiple-pathways of carbon dioxide
                                  binding by a Lewis acid
                                  [B(C$_6$F$_5$)$_3$] and a Lewis base
                                  [P(tBu)$_3$]: the energy landscape
                                  perspective  . . . . . . . . . . . . . . 289--294
          Mehdi D. Esrafili and   
          Parvin Esmailpour and   
   Fariba Mohammadian-Sabet and   
          Mohammad Solimannejad   Substituent effects on cooperativity
                                  between lithium bonds  . . . . . . . . . 295--301
          János J. Ladik   Letters to the Editor: Comment on
                                  ``Electronic states of mixed base pairs
                                  systems of DNA and the effect of base
                                  composition and sequences on the band
                                  structures using screw axis
                                  translational symmetry'' . . . . . . . . 302--302
                   Peng Xie and   
           Hiroyuki Teramae and   
                    Kai Liu and   
                    Yuriko Aoki   Letters to the Editor: Reply to the
                                  comment of J. Ladik on ``Electronic
                                  states of mixed base pairs systems of
                                  DNA and the effect of base composition
                                  and sequences on the band structures
                                  using screw axis translational
                                  symmetry'' . . . . . . . . . . . . . . . 303--303
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 4  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 114, Issue 4 . . . . i--ii

International Journal of Quantum Chemistry
Volume 114, Number 5, March 5, 2014

        José S. Duca and   
                 Jason B. Cross   Review: Quantum mechanical approaches to
                                  structurally informed design . . . . . . 305--313
                 Zejin Yang and   
               Wenning Pang and   
              Patrick Duffy and   
                      Feng Wang   Valence orbital response to methylation
                                  of uracil  . . . . . . . . . . . . . . . 314--320
         Jonas Boström and   
            Valera Veryazov and   
        Francesco Aquilante and   
      Thomas Bondo Pedersen and   
                   Roland Lindh   Analytical gradients of the second-order
                                  Mòller--Plesset energy using Cholesky
                                  decompositions . . . . . . . . . . . . . 321--327
   Ambrish Kumar Srivastava and   
                   Neeraj Misra   Theoretical investigations on the
                                  superhalogen properties and interaction
                                  of PdO$_n$ ($ n = 1 $--$5$ ) species . . 328--332
               Joshua Watts and   
           Elizabeth Howell and   
                  John K. Merle   Theoretical studies of complexes between
                                  Hg(II) ions and l-cysteinate amino acids 333--339
               Yongseon Kim and   
                 Sujin Choi and   
                      Subin Kim   Investigation of the change in the
                                  electronic properties of FeF$_3$ by the
                                  introduction of oxygen using a molecular
                                  orbital method . . . . . . . . . . . . . 340--344
                    Shi Liu and   
          Sriraj Srinivasan and   
           Michael C. Grady and   
             Masoud Soroush and   
                Andrew M. Rappe   Backbiting and $ \beta $-scission
                                  reactions in free-radical polymerization
                                  of methyl acrylate . . . . . . . . . . . 345--360
            Bahtiyar A. Mamedov   Israfil I. Guseinov: a pioneer of the
                                  quantum theory of atomic, molecular, and
                                  nuclear systems* . . . . . . . . . . . . 361--366
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 5  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 114, Issue 5 . . . . i--ii

International Journal of Quantum Chemistry
Volume 114, Number 6, March 15, 2014

                 Rongri Tan and   
                Dongqi Wang and   
                     Lin Hu and   
                Feng-Shou Zhang   Probing the Reactivity of Hydroxyl
                                  Radicals toward Isolated Thymine Using
                                  Theoretical Calculations . . . . . . . . 367--374
                 Jing Zhang and   
                Xiang Sheng and   
               QianQian Hou and   
                    Yongjun Liu   Theoretical investigation on the
                                  dissociation of (R)-benzoin catalyzed by
                                  benzaldehyde lyase . . . . . . . . . . . 375--382
                   Amlan K. Roy   Ro-vibrational studies of diatomic
                                  molecules in a shifted Deng--Fan
                                  oscillator potential . . . . . . . . . . 383--391
Gökçen A. Çiftcio\uglu and   
                   Carl Trindle   Computational estimates of
                                  thermochemistry and pK$_a$ values of
                                  cyclopropenyl imine superbases . . . . . 392--399
              Xueying Zhang and   
                 Xiaoyan Li and   
                 Yanli Zeng and   
              Lingpeng Meng and   
                   Shijun Zheng   A comparative study of some lithium and
                                  hydrogen-bonded complexes: Ab initio and
                                  QTAIM studies  . . . . . . . . . . . . . 400--408
                Yushuang Li and   
                   Qian Liu and   
               Xiaoqi Zheng and   
                     Ping-an He   UC-Curve: a highly compact $2$D
                                  graphical representation of protein
                                  sequences  . . . . . . . . . . . . . . . 409--415
       Oleg S. Nychyporenko and   
             Olga P. Melnyk and   
      Olexandr O. Viniychuk and   
   Tetiana M. Pinchuk-Rugal and   
    Volodymyr A. Brusentsov and   
          Elena L. Pavlenko and   
        Oksana P. Dmytrenko and   
          Nikolay P. Kulish and   
           Olexiy D. Kachkovsky   Shape and location of multiple charge
                                  carriers in linear $ \pi $-electron
                                  systems  . . . . . . . . . . . . . . . . 416--428
         Zerong Daniel Wang and   
             Meagan Hysmith and   
             Motoko Yoshida and   
                 Ben George and   
        Perla Cristina Quintana   Theoretical study of the vibrational
                                  frequencies of carbon disulfide  . . . . 429--435
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 6  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Cover Image, Volume 114, Issue 6 . . . . i--ii

International Journal of Quantum Chemistry
Volume 114, Number 7, April 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 7 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 7  . . . . . . . . . . . . . . . . iii--iv
          Richard H. Squire and   
            Norman H. March and   
                    Angel Rubio   Are there really Cooper pairs and
                                  persistent currents in aromatic
                                  molecules? . . . . . . . . . . . . . . . 437--440
                 Shi-Lin Hu and   
              Zeng-Xiu Zhao and   
                   Ting-Yun Shi   B-spline one-center method for molecular
                                  Hartree--Fock calculations . . . . . . . 441--448
                  Saba Niaz and   
             Taniya Manzoor and   
              Nasarul Islam and   
          Altaf Hussain Pandith   Theoretical investigations on
                                  C$_2$H$_4$Nb complex as a potential
                                  hydrogen storage system, using
                                  Mòller--Plesset (MP2) and density
                                  functional theory  . . . . . . . . . . . 449--457
                     Bo Zhu and   
            Zhong Ling Lang and   
                 Li Kai Yan and   
Muhammad Ramzan Saeed Ashraf Janjua and   
                   Zhong Min Su   A comparative DFT study on the mechanism
                                  of olefin epoxidation catalyzed by
                                  substituted binuclear peroxotungstates
                                  ([SeO$_4$WO(O$_2$)$_2$MO(O$_2$)$_2$]$^{n-}$ (M = Ti$^{IV}$, V$^V$, Ta$^V$, Mo$^{VI}$, W$^{VI}$, Tc$^{VII}$, and Re$^{VII}$)) 458--462
                Sufyan Naji and   
                Adil Belhaj and   
              Hicham Labrim and   
              Mohamed Bhihi and   
       Abdelilah Benyoussef and   
               Abdallah El Kenz   Electronic and magnetic properties of
                                  iron adsorption on graphene with double
                                  hexagonal geometry . . . . . . . . . . . 463--467
              Xiao-Yan Deng and   
              Guang-Hua Liu and   
               Xi-Ping Jing and   
                Guang-Shan Tian   On-site correlation of $p$-electron in $
                                  d^{10}$ semiconductor zinc oxide . . . . 468--472
          Dawid G\kaszowski and   
                Marek Ilczyszyn   Nature of Brònsted acid--noble atom
                                  contacts: a reevaluation of hydrogen
                                  bonding criteria . . . . . . . . . . . . 473--480

International Journal of Quantum Chemistry
Volume 114, Number 8, April 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 8 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 8  . . . . . . . . . . . . . . . . iii--iv
              Coen de Graaf and   
                    Mar Reguero   Review: Methods for describing
                                  open-shell systems: Following the trail
                                  of Rosa Caballol's research  . . . . . . 481--492
           Giorgio Speranza and   
                    Luca Minati   Charge distribution in homonuclear
                                  bonds: a semiempirical modeling  . . . . 493--500
            Carlos M. Silva and   
           Poliana L. Silva and   
            Josefredo R. Pliego   Prediction of the pH-rate profile for
                                  dimethyl sulfide oxidation by hydrogen
                                  peroxide: the role of elusive H$_3$
                                  O$_2^+$ Ion  . . . . . . . . . . . . . . 501--507
Ezequiel F. V. Leitão and   
            Elizete Ventura and   
Otávio L. de Santana and   
             Silmar A. do Monte   Electronic properties of the low-lying
                                  spin states of dimethylnitrosamine
                                  coordinated to Fe(III) heme models: an
                                  ab initio study  . . . . . . . . . . . . 508--520
   Ambrish Kumar Srivastava and   
                   Neeraj Misra   Ab initio investigations on the
                                  stabilities of AuO$_n^{q-}$ ($ q = 0$ to
                                  $3$; $ n = 1$ to $4$) species:
                                  Superhalogen behavior of AuO$_n$ ($ n
                                  \geq 2$) and their interactions with an
                                  alkali metal . . . . . . . . . . . . . . 521--524
            Filipe Teixeira and   
           Ricardo Mosquera and   
          André Melo and   
            Cristina Freire and   
Maria Natália D. S. Cordeiro   Charge distribution in Mn(salen)
                                  complexes  . . . . . . . . . . . . . . . 525--533
           \Lukasz Walewski and   
    Przemys\law Dopieralski and   
           Oleg V. Shishkin and   
              Zdzis\law Latajka   Quantum delocalization of benzene in the
                                  ring puckering coordinates . . . . . . . 534--542

International Journal of Quantum Chemistry
Volume 114, Number 9, May 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 9 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 9  . . . . . . . . . . . . . . . . iii--iv
                Koji Yasuda and   
               Hironori Maruoka   Efficient calculation of two-electron
                                  integrals for high angular basis
                                  functions  . . . . . . . . . . . . . . . 543--552
           George Papamokos and   
                Jens Dreyer and   
           Luciano Navarini and   
                  Paolo Carloni   Trapping acrylamide by a Michael
                                  addition: a computational study of the
                                  reaction between acrylamide and niacin   553--559
            Cheng-Long Wang and   
                  Jian Wang and   
                Fu-Quan Bai and   
                   Jie Chen and   
                Hong-Xing Zhang   Molecular design of organic dyes with
                                  diketopyrrolopyrrole for dye-sensitized
                                  solar cell: a theoretical approach . . . 560--567
                    Kati Finzel   How does the ambiguity of the electronic
                                  stress tensor influence its ability to
                                  serve as bonding indicator . . . . . . . 568--576
             Masaaki Saitow and   
               Tomonori Ida and   
                 Yuji Mochizuki   Improved description of the orbital
                                  relaxation effect by practical use of
                                  the self-energy  . . . . . . . . . . . . 577--586
        Peter Pogány and   
       Attila Kovács and   
             Rudy J. M. Konings   Theoretical study of Pu and Am
                                  tetracarbide molecules . . . . . . . . . 587--597
                Wen Guo Xie and   
              Dan Qing Fang and   
                Wen Juan Wu and   
                 Rong Zhang and   
               Guo Hua Zeng and   
                Shao Jie Ma and   
               Jing Heng Wu and   
                      Yong Shen   3D-QSAR studies and molecular design on
                                  a novel series of pyrimidine
                                  benzimidazoles as Lck inhibitors . . . . 598--609

International Journal of Quantum Chemistry
Volume 114, Number 10, May 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 10  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 10 . . . . . . . . . . . . . . . . iii--iv
                 Sarah Wolf and   
           Emanuele Curotto and   
                  Massimo Mella   Review: Quantum Monte Carlo methods for
                                  constrained systems  . . . . . . . . . . 611--625
         Aleksandar Staykov and   
           Junichiro Yamabe and   
              Brian P. Somerday   Effect of hydrogen gas impurities on the
                                  hydrogen dissociation on iron surface    626--635
         Takehiro Yoshikawa and   
           Toshiyuki Takayanagi   Nonadiabatic relaxation dynamics of
                                  water anion cluster and its isotope
                                  effects by ring-polymer molecular
                                  dynamics simulation  . . . . . . . . . . 636--641
              Haiyang Jiang and   
                 Yanwei Sun and   
                Huiling Liu and   
                     Xuri Huang   Theoretical study on mechanism of
                                  cinchona alkaloids catalyzed asymmetric
                                  conjugate addition of dimethyl malonate
                                  to $ \beta $-nitrostyrene  . . . . . . . 642--651
              Amr Ali Attia and   
        Radu Silaghi-Dumitrescu   A theoretical study on the reaction
                                  pathways of peroxynitrite formation and
                                  decay at nonheme iron centers  . . . . . 652--665
           Mohammad Izadyar and   
               Mohammad Khavani   Quantum chemistry aspects of the solvent
                                  effects on the ene reaction of
                                  1-Phenyl-1,3,4-triazolin-2,5-dione and
                                  $2$-methyl-$2$-butene  . . . . . . . . . 666--674
                Zikri Altun and   
              Erdi A. Bleda and   
               Carl Trindle and   
                     Jason Wang   Thermochemistry of N-heterocyclic
                                  carbenes with $5$-, $4$-, $3$-, and
                                  $2$-membered rings . . . . . . . . . . . 675--687

International Journal of Quantum Chemistry
Volume 114, Number 11, June 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 11  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 11 . . . . . . . . . . . . . . . . iii--iv
         Vladimir Rossikhin and   
            Eugene Voronkov and   
            Sergiy Okovytyy and   
          Tetiana Sergeieva and   
             Karina Kapusta and   
              Jerzy Leszczynski   Accurate calculations of dynamic first
                                  hyperpolarizability: Construction of
                                  physically justified Slater-type basis
                                  sets . . . . . . . . . . . . . . . . . . 689--695
    Padeleimon Karafiloglou and   
            Katerina Kyriakidou   Unpaired electrons, spin polarization,
                                  and bond orders in radicals from the
                                  2-RDM in orbital spaces: Basic notions
                                  and testing calculations . . . . . . . . 696--707
                Ranjita Das and   
         Pratim Kumar Chattaraj   Guest--host interaction in an aza crown
                                  analog . . . . . . . . . . . . . . . . . 708--719
                   Ying Gao and   
              Hong-Liang Xu and   
             Rong-Lin Zhong and   
               Shi-Ling Sun and   
                   Zhong-Min Su   Probing the relationship between spin
                                  contamination and first
                                  hyperpolarizability: Open-shell Möbius
                                  anion  . . . . . . . . . . . . . . . . . 720--724
                     Jun Li and   
                Hongcun Bai and   
                  Nini Yuan and   
                   Yuhua Wu and   
                   Yujia Ma and   
                   Ping Xue and   
                   Yongqiang Ji   Density functional theory studies of
                                  Si$_{36}$H$_{36}$ and C$_{36}$H$_{36}$
                                  nanocages  . . . . . . . . . . . . . . . 725--730
                Maha Chaieb and   
          Héla Habli and   
             Leila Mejrissi and   
               Brahim Oujia and   
    Florent Xavier Gadéa   Ab initio spectroscopic study for the
                                  NaRb molecule in ground and excited
                                  states . . . . . . . . . . . . . . . . . 731--747
                Shoubao Gao and   
                    Wei Wei and   
                  Bin Zheng and   
                 Yuzhi Song and   
                  Qingtian Meng   Dynamical properties of S($^3$P) + HD
                                  reaction on $ 1^3 A \prime \prime $
                                  state and their quantum wavepacket
                                  calculation  . . . . . . . . . . . . . . 748--754

International Journal of Quantum Chemistry
Volume 114, Number 12, June 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 12  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 12 . . . . . . . . . . . . . . . . iii--iv
                 Nicola Magnani   Perspective: Spectroscopic and magnetic
                                  investigations of actinide-based
                                  nanomagnets  . . . . . . . . . . . . . . 755--759
                    Peng Li and   
                 Wenxia Niu and   
                    Tao Gao and   
                   Hongyan Wang   Gas-phase water activation by Th atom:
                                  Reaction mechanisms and topological
                                  analysis . . . . . . . . . . . . . . . . 760--768
               Chuanzhi Sun and   
                   Kui Wang and   
                 Haitao Sun and   
                    Nan Sun and   
                    Dezhan Chen   A DFT study on a mutipathways, one
                                  product reaction: Initially divergent
                                  radical reactions reconverge to form a
                                  single product . . . . . . . . . . . . . 769--781
           Andre Laestadius and   
              Michael Benedicks   Hohenberg--Kohn theorems in the presence
                                  of magnetic field  . . . . . . . . . . . 782--795
             Diego Paschoal and   
          Marcello F. Costa and   
     Hélio F. Dos Santos   NLO-X (X = I--III): New Gaussian basis
                                  sets for prediction of linear and
                                  nonlinear electric properties  . . . . . 796--804
             Hsueh-Chien Li and   
               Jeng-Da Chai and   
                 Ming-Kang Tsai   Assessment of dispersion-improved
                                  exchange-correlation functionals for the
                                  simulation of CO$_2$ binding by
                                  alcoholamines  . . . . . . . . . . . . . 805--812
             Astrid Nikodem and   
          Alexei V. Matveev and   
            Thomas M. Soini and   
              Notker Rösch   Load balancing by work-stealing in
                                  quantum chemistry calculations:
                                  Application to hybrid density functional
                                  methods  . . . . . . . . . . . . . . . . 813--822

International Journal of Quantum Chemistry
Volume 114, Number 13, July 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 13  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 13 . . . . . . . . . . . . . . . . iii--iv
             Thomas Weymuth and   
                  Markus Reiher   Review: Inverse quantum chemistry:
                                  Concepts and strategies for rational
                                  compound design  . . . . . . . . . . . . 823--837
             Thomas Weymuth and   
                  Markus Reiher   Gradient-driven molecule construction:
                                  an inverse approach applied to the
                                  design of small-molecule fixating
                                  catalysts  . . . . . . . . . . . . . . . 838--850
               Luca Bertini and   
              Claudio Greco and   
         Piercarlo Fantucci and   
                  Luca De Gioia   TDDFT modeling of the CO-photolysis of
                                  Fe$_2$ (S$_2$C$_3$H$_6$)(CO)$_6$, a
                                  model of the [FeFe]-hydrogenase
                                  catalytic site . . . . . . . . . . . . . 851--861
               Xiaokang Guo and   
                 Lihui Chen and   
                 Yanyan Zhu and   
                 Anqi Zhang and   
                Donghui Wei and   
                 Mingsheng Tang   A density functional theory study on
                                  Lewis acid-catalyzed transesterification
                                  of $ \beta $-oxodithioesters . . . . . . 862--868
            Vladimir Sladek and   
            Kraiwan Punyain and   
             Michal Il\vcin and   
        Vladimír Luke\vs   Substitution effect on the
                                  intermolecular halogen and hydrogen
                                  bonds of the $ \sigma $-bonded
                                  fluorinated pyridine$ \cdots $XY/HX
                                  complexes (XY = F$_2$, Cl$_2$, ClF; HX =
                                  HF, HCl) . . . . . . . . . . . . . . . . 869--878
               Qingzheng Li and   
               Houyuan Wang and   
                Haiping Xia and   
                 Shihao Wei and   
                   Jianhui Yang   Density functional study of hydrogen
                                  adsorption and diffusion on Ni-loaded
                                  graphene and graphene oxide  . . . . . . 879--884
               Neetha Mohan and   
        Cherumuttathu H. Suresh   Accurate binding energies of hydrogen,
                                  halogen, and dihydrogen bonded complexes
                                  and cation enhanced binding strengths    885--894

International Journal of Quantum Chemistry
Volume 114, Number 14, July 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 14  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 14 . . . . . . . . . . . . . . . . iii--iv
                  Xiaobo He and   
                Jinghui Lyu and   
                    Hu Zhou and   
              Guilin Zhuang and   
                 Xing Zhong and   
              Jian-Guo Wang and   
                    Xiaonian Li   Density functional theory study of
                                  $p$-chloroaniline adsorption on Pd
                                  surfaces and clusters  . . . . . . . . . 895--899
         Marc de Wergifosse and   
    Vincent Liégeois and   
            Beno\^\it Champagne   Evaluation of the molecular static and
                                  dynamic first hyperpolarizabilities  . . 900--910
                Haiying Liu and   
                  Genqin Li and   
                  Peng Zhao and   
                  Gang Chen and   
                     Yuxiang Bu   Rational design of outer-expanded purine
                                  analogues as building blocks of
                                  DNA-based nanowires with enhanced
                                  electronic properties  . . . . . . . . . 911--919
            Ciann-Dong Yang and   
                Shih-Ming Huang   Electronic quantum trajectories in a
                                  quantum dot  . . . . . . . . . . . . . . 920--930
              Alan Miralrio and   
          Luis Enrique Sansores   Electronic structure and stability of
                                  binary and ternary
                                  aluminum-bismuth-nitrogen nanoclusters   931--942
               Susan Torabi and   
        Lukas Hammerschmidt and   
            Elena Voloshina and   
                   Beate Paulus   Ab initio investigation of ground-state
                                  properties of group-12 fluorides . . . . 943--951
            Diego R. Alcoba and   
               Alicia Torre and   
                  Luis Lain and   
       Ofelia B. Oña and   
                 Josep M. Oliva   Determination of Heisenberg exchange
                                  coupling constants in clusters with
                                  magnetic sites: a local spin approach    952--958

International Journal of Quantum Chemistry
Volume 114, Number 15, August 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 15  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 15 . . . . . . . . . . . . . . . . iii--iv
         Erkki Brändas and   
      Ágnes Szabados and   
     Péter Surján   Preface  . . . . . . . . . . . . . . . . 959--960
             Erkki Brändas   Editorial: The statement of goals of the
                                  International Society for Theoretical
                                  Chemical Physics . . . . . . . . . . . . 961--962
        Cleanthes A. Nicolaides   Perspectives: Quantum chemistry and its
                                  ``ages'' . . . . . . . . . . . . . . . . 963--982
                    Wenjian Liu   Perspectives: Relativistic Hamiltonians  983--986
Franti\vsek Karlický and   
                 Michal Otyepka   Perspectives: Challenges in the
                                  theoretical description of nanoparticle
                                  reactivity: Nano zero-valent iron  . . . 987--992
            Michael Filatov and   
                  Wenli Zou and   
                  Dieter Cremer   Review: Calculation of response
                                  properties with the normalized
                                  elimination of the small component
                                  method . . . . . . . . . . . . . . . . . 993--1005
                       Haibo Ma   Hydration structure of Na$^+$, K$^+$,
                                  F$^-$, and Cl$^-$ in ambient and
                                  supercritical water: a quantum
                                  mechanics/molecular mechanics study  . . 1006--1011
             Irina Osadchuk and   
          Tõnis Pehk and   
                  Anne Paju and   
                Margus Lopp and   
           Mario Öeren and   
                    Toomas Tamm   Isomers and conformers of complexes of
                                  Ti(O i Pr)$_4$ with
                                  cyclopentane-1,2-dione: NMR study and
                                  DFT calculations . . . . . . . . . . . . 1012--1018
        Hristina R. Zhekova and   
               Michael Seth and   
                    Tom Ziegler   A perspective on the relative merits of
                                  time-dependent and time-independent
                                  density functional theory in studies of
                                  the electron spectra due to transition
                                  metal complexes. An illustration through
                                  applications to copper tetrachloride and
                                  plastocyanin . . . . . . . . . . . . . . 1019--1029

International Journal of Quantum Chemistry
Volume 114, Number 16, 2014

                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 16 . . . . . . . . . . . . . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 16 . . . . . . . . . . . . . . . . iii--iv
    Károly Németh   Perspectives: Materials design by
                                  quantum-chemical and other
                                  theoretical/computational means:
                                  Applications to energy storage and
                                  photoemissive materials  . . . . . . . . 1031--1035
                Marco Masia and   
           Elvira Gu\`ardia and   
                 Paolo Nicolini   Perspectives: The force matching
                                  approach to multiscale simulations:
                                  Merits, shortcomings, and future
                                  perspectives . . . . . . . . . . . . . . 1036--1040
            István Mayer   Perspectives: Effective atomic orbitals:
                                  a tool for understanding electronic
                                  structure of molecules . . . . . . . . . 1041--1047
    Péter Jeszenszki and   
       Péter R. Nagy and   
        Tamás Zoboki and   
      Ágnes Szabados and   
  Péter R. Surján   Perspectives of APSG-based
                                  multireference perturbation theories . . 1048--1052
        Sumitendra Mazumdar and   
            Rudolf Torsten Clay   Review: The chemical physics of
                                  unconventional superconductivity . . . . 1053--1059
            Robert Kalescky and   
                 Elfi Kraka and   
                  Dieter Cremer   Are carbon---halogen double and triple
                                  bonds possible?  . . . . . . . . . . . . 1060--1072
          Harris J. Silverstone   Convergence of the bipolar expansion for
                                  the Coulomb potential  . . . . . . . . . 1073--1078
                 Elena F. Sheka   The uniqueness of physical and chemical
                                  natures of graphene: Their coherence and
                                  conflicts  . . . . . . . . . . . . . . . 1079--1095

International Journal of Quantum Chemistry
Volume 114, Number 17, 2014

                      Anonymous   Cover Image, Volume 114, Issue 17  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 17 . . . . . . . . . . . . . . . . iii--iv
                  Branko Ruscic   Perspectives: Uncertainty quantification
                                  in thermochemistry, benchmarking
                                  electronic structure computations, and
                                  Active Thermochemical Tables . . . . . . 1097--1101
     Erik D. Hedegård and   
Hans Jòrgen Aa. Jensen and   
                 Jacob Kongsted   Perspectives: Polarizable embedding
                                  based on multiconfigurational methods:
                                  Current developments and the road ahead  1102--1107
                  Lan Cheng and   
          Stella Stopkowicz and   
              Jürgen Gauss   Review: Analytic energy derivatives in
                                  relativistic quantum chemistry . . . . . 1108--1127
               Takeshi Baba and   
                Toru Matsui and   
           Katsumasa Kamiya and   
           Masayoshi Nakano and   
               Yasuteru Shigeta   A density functional study on the pK$_a$
                                  of small polyprotic molecules  . . . . . 1128--1134
        András Csehi and   
Gábor J. Halász and   
      Ágnes Vibók   Molecular switch properties of
                                  $7$-hydroxyquinoline compounds . . . . . 1135--1145
                   Yuki Oba and   
             Masanori Tachikawa   Theoretical investigation of a positron
                                  binding to an aspartame molecule using
                                  the ab initio multicomponent molecular
                                  orbital approach . . . . . . . . . . . . 1146--1149
           Philip E. Hoggan and   
            Ahmed Boufergu\`ene   Quantum Monte Carlo for activated
                                  reactions at solid surfaces: Time well
                                  spent on stretched bonds . . . . . . . . 1150--1156

International Journal of Quantum Chemistry
Volume 114, Number 18, 2014

                      Anonymous   Cover Image, Volume 114, Issue 18  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 18 . . . . . . . . . . . . . . . . iii--iv
                 John F. Dobson   Perspectives: Beyond pairwise additivity
                                  in London dispersion interactions  . . . 1157--1161
                 Shmuel Zilberg   Perspectives: Chemical reaction with two
                                  different elementary transition states   1162--1168
                Mario Piris and   
                Jesus M. Ugalde   Perspective on natural orbital
                                  functional theory  . . . . . . . . . . . 1169--1175
                Ingvar Lindgren   Review: Development of many-body
                                  perturbation theory: How to combine with
                                  quantum electrodynamics  . . . . . . . . 1176--1182
                   Gunnar Nyman   Tutorial Review: Computational methods
                                  of quantum reaction dynamics . . . . . . 1183--1198
              Yann Cornaton and   
              Emmanuel Fromager   Double hybrid density-functional theory
                                  using the coulomb-attenuating method . . 1199--1211
      Debarati Bhattacharya and   
               Nayana Vaval and   
                     Sourav Pal   Electronic transition dipole moment: a
                                  semi-biorthogonal approach within
                                  valence universal coupled cluster
                                  framework  . . . . . . . . . . . . . . . 1212--1219
            Jayesh S. Bhatt and   
          Peter J. McDonald and   
              David A. Faux and   
        Nicholas C. Howlett and   
             Sergey V. Churakov   NMR relaxation parameters from molecular
                                  simulations of hydrated inorganic
                                  nanopores  . . . . . . . . . . . . . . . 1220--1228
      János J. Ladik and   
                   Attila Bende   Quantum molecular biological
                                  investigation of the onset of cancer . . 1229--1235

International Journal of Quantum Chemistry
Volume 114, Number 19, 2014

                      Anonymous   Cover Image, Volume 114, Issue 19  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 19 . . . . . . . . . . . . . . . . iii--iv
Alfonso Hernández-Laguna and   
Claro Ignacio Sainz-Díaz   Preface  . . . . . . . . . . . . . . . . 1237--1238
         Juan Andrés and   
Patricio González-Navarrete and   
            Vicent Sixte Safont   Reviews: Unraveling reaction mechanisms
                                  by means of Quantum Chemical Topology
                                  Analysis . . . . . . . . . . . . . . . . 1239--1252
     Sérgio F. Sousa and   
 Nuno M. F. S. A. Cerqueira and   
Natércia F. Brás and   
         Pedro A. Fernandes and   
                 Maria J. Ramos   Reviews: Enzymatic ``tricks'':
                                  Carboxylate shift and sulfur shift . . . 1253--1256
             Erika J. Palin and   
             Martin T. Dove and   
        Simon A. T. Redfern and   
Joaquín Ortega-Castro and   
Claro Ignacio Sainz-Díaz and   
Alfonso Hernández-Laguna   Reviews: Computer simulations of cations
                                  order-disorder in 2:1 dioctahedral
                                  phyllosilicates using cation-exchange
                                  potentials and Monte Carlo methods . . . 1257--1286
             Roberto Dovesi and   
            Roberto Orlando and   
            Alessandro Erba and   
 Claudio M. Zicovich-Wilson and   
       Bartolomeo Civalleri and   
             Silvia Casassa and   
            Lorenzo Maschio and   
           Matteo Ferrabone and   
         Marco De La Pierre and   
            Philippe D'Arco and   
             Yves Noël and   
              Mauro Caus\`a and   
        Michel Rérat and   
                Bernard Kirtman   Software News & Updates: \sc Crystal14 :
                                  a program for the ab initio
                                  investigation of crystalline solids  . . 1287--1317
Rocío Rodríguez-Cantano and   
Tomás González-Lezana and   
           Pablo Villarreal and   
David López-Durán and   
        Franco A. Gianturco and   
         Gerardo Delgado-Barrio   Path integral Monte Carlo calculations
                                  of calcium-doped $^4$He clusters . . . . 1318--1326

International Journal of Quantum Chemistry
Volume 114, Number 20, October 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 20  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 20 . . . . . . . . . . . . . . . . iii--iv
  António J. C. Varandas   Reviews: Odd-hydrogen: an account on
                                  electronic structure, kinetics, and role
                                  of water in mediating reactions with
                                  atmospheric ozone. Just a catalyst or
                                  far beyond?  . . . . . . . . . . . . . . 1327--1349
         Rodrigo Casasnovas and   
      Joaquin Ortega-Castro and   
                  Juan Frau and   
              Josefa Donoso and   
         Francisco Muñoz   Reviews: Theoretical pK$_a$ calculations
                                  with continuum model solvents,
                                  alternative protocols to thermodynamic
                                  cycles . . . . . . . . . . . . . . . . . 1350--1363
               Paolo Lazzeretti   Tutorial Reviews: Invariance of
                                  molecular response properties under a
                                  coordinate translation . . . . . . . . . 1364--1392
Jaime Fernández Rico and   
        Rafael López and   
                Ignacio Ema and   
       Guillermo Ramírez   Nuclear cusp conditions and their
                                  fulfillment in molecular calculations
                                  with Slater basis sets . . . . . . . . . 1393--1400
               Falk Richter and   
       Philippe Carbonniere and   
                 Claude Pouchan   Toward linear scaling: Locality of
                                  potential energy surface coupling in
                                  valence coordinates  . . . . . . . . . . 1401--1411

International Journal of Quantum Chemistry
Volume 114, Number 21, November 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 21  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 21 . . . . . . . . . . . . . . . . iii--iv
              David J. Masiello   Perspective: Multiscale theory and
                                  simulation of plasmon-enhanced molecular
                                  optical processes  . . . . . . . . . . . 1413--1420
                Ranjita Das and   
      Jean-Louis Vigneresse and   
         Pratim Kumar Chattaraj   Review: Chemical reactivity through
                                  structure-stability landscape  . . . . . 1421--1429
                  Zoi Salta and   
                Agnie M. Kosmas   Computational study of the reaction of
                                  the methylsulfonyl radical,
                                  CH$_3$S(O)$_2$, with NO$_2$  . . . . . . 1430--1437
               Teng-Fei Gao and   
                     Hong Zhang   Hydrogen storage in porous structures of
                                  adamantane-based nitrogen-heterocyclic
                                  ring with diamond-like structure . . . . 1438--1444
               Andre Laestadius   Density functionals in the presence of
                                  magnetic field . . . . . . . . . . . . . 1445--1456
               Ken-Fa Cheng and   
              Min-Hsien Liu and   
                  Pang-Hsing Ho   Comparative theoretical synthesis of
                                  high-energy density materials
                                  2,4,6-trinitro-1,3,5-triazine  . . . . . 1457--1465
               Joonghan Kim and   
                    Jeongho Kim   Density functional and
                                  multiconfigurational ab initio study of
                                  the ground and excited states of Os$_2$  1466--1471
                Nicola Tasinato   What are the spectroscopic properties of
                                  HFC-32? Answers from DFT . . . . . . . . 1472--1485
                  Keisaku Ishii   Best molecular multiple quantum bit for
                                  the diatomic molecular quantum computer
                                  using potassium nitride and calcium
                                  nitride through vibrational progression  1486--1494

International Journal of Quantum Chemistry
Volume 114, Number 22, November 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 22  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 22 . . . . . . . . . . . . . . . . iii--iv
          Mohammad Mostafanejad   Tutorial Reviews: Basics of the spin
                                  Hamiltonian formalism  . . . . . . . . . 1495--1512
           A. K. Srivastava and   
                       N. Misra   The highest oxidation state of Au
                                  revealed by interactions with successive
                                  Cl ligands and superhalogen properties
                                  of AuCl$_n$ ($ n = $ 1--6) species . . . 1513--1517
                    H. Kitamura   Density-matrix theory of quantum
                                  dynamics under a strong external field
                                  switched on nonadiabatically . . . . . . 1518--1527
           Marco A. S. Trindade   Factor groups, semidirect product and
                                  quantum chemistry  . . . . . . . . . . . 1528--1533
              Jeremy Rabone and   
           Attila Kovács   A DFT investigation of the interactions
                                  of Pd, Ag, Sn, and Cs with silicon
                                  carbide  . . . . . . . . . . . . . . . . 1534--1545
                    Kati Finzel   ELF and its relatives --- a detailed
                                  study about the robustness of the atomic
                                  shell structure in real space  . . . . . 1546--1558
              Subhi Baishya and   
                 Ramesh C. Deka   Catalytic activities of Au$_6$,
                                  Au$_6^-$, and Au$_6^+$ clusters for CO
                                  oxidation: a density functional study    1559--1566

International Journal of Quantum Chemistry
Volume 114, Number 23, December 5, 2014

                      Anonymous   Cover Image, Volume 114, Issue 23  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 23 . . . . . . . . . . . . . . . . iii--iv
          Kazuhide Ichikawa and   
            Masahiro Fukuda and   
              Akitomo Tachibana   Study of simulation method of time
                                  evolution of atomic and molecular
                                  systems by quantum electrodynamics . . . 1567--1580
       Victor García and   
             David Zorrilla and   
        Manuel Fernández   Simplified box orbitals: a spatially
                                  restricted alternative to the
                                  Slater-type orbitals . . . . . . . . . . 1581--1593
                    Xiang Zhang   Theoretical study on S$_H$2 reaction of
                                  methyl radical with three-membered ring  1594--1601
               Gao-Feng Wei and   
                    Wen-Li Chen   Arbitrary $l$-wave bound states of the
                                  Schrödinger equation for the hyperbolical
                                  molecular potential  . . . . . . . . . . 1602--1606
                Dmitry I. Lyakh   Scale-adaptive tensor algebra for local
                                  many-body methods of electronic
                                  structure theory . . . . . . . . . . . . 1607--1618
                Babita Rani and   
                 Keya Dharamvir   A first principle study of adsorption of
                                  two proximate nitrogen atoms on graphene 1619--1629
       Céline Dupont and   
                Xiaowen Wan and   
           Mikhail Petukhov and   
              Peter Krüger   Interaction of Mo(CO)$_6$ and its
                                  derivative fragments with the Cu(001)
                                  surface: Influence on the decomposition
                                  process  . . . . . . . . . . . . . . . . 1630--1635

International Journal of Quantum Chemistry
Volume 114, Number 24, December 15, 2014

                      Anonymous   Cover Image, Volume 114, Issue 24  . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 114,
                                  Issue 24 . . . . . . . . . . . . . . . . iii--iv
       Kanika Bhattacharjee and   
           Pradeep Kumar Shukla   A DFT study of reactions of
                                  methyldiazonium ion with DNA/RNA
                                  nucleosides: Investigating effect of
                                  sugar moiety on methylation pattern of
                                  bases  . . . . . . . . . . . . . . . . . 1637--1644
                   Michael Baer   Time-dependent molecular fields created
                                  by the interaction of an external
                                  electromagnetic field with a molecular
                                  system . . . . . . . . . . . . . . . . . 1645--1659
                Timothy Ganesan   Investigation of dephasing in an open
                                  quantum system under chaotic influence
                                  via a fractional Kohn--Sham scheme . . . 1660--1669
            Angeles Carmona and   
          Andres M. Encinas and   
              Margarida Mitjana   Effective resistances for ladder-like
                                  chains . . . . . . . . . . . . . . . . . 1670--1677
              Kristen Lewis and   
              Kari Copeland and   
                     Glake Hill   One-electron redox properties of DNA
                                  nucleobases and common tautomers . . . . 1678--1684
                   Qiang Li and   
              Sheng-Xian Xu and   
              Jing-Lan Wang and   
              Hong-Ying Xia and   
                  Feng Zhao and   
                     Yi-Bo Wang   Theoretical insights into the absorption
                                  and emission properties of blue
                                  luminescent copper(I) complexes based on
                                  the pyrazolyl--pyridine ligands  . . . . 1685--1691
                   Ying Gao and   
               Heng-Qing Wu and   
             Rong-Lin Zhong and   
              Hong-Liang Xu and   
               Shi-Ling Sun and   
                 Liang Zhao and   
                   Zhong-Min Su   The effect of boron nitride nanotubes
                                  size on the HArF interaction by NBO and
                                  AIM analysis . . . . . . . . . . . . . . 1692--1696
      Fernando A. Figueredo and   
              Julio R. Maza and   
             Steven R. Kirk and   
               Samantha Jenkins   Quantum topology phase diagrams for the
                                  cis- and trans-isomers of the cyclic
                                  contryphan-Sm peptide  . . . . . . . . . 1697--1706


International Journal of Quantum Chemistry
Volume 115, Number 1, January 5, 2015

                      Anonymous   Issue information  . . . . . . . . . . . i--v
             Honghong Zhang and   
                   Xue Zhao and   
                    Dezhan Chen   A computational investigation of the
                                  hydrogenation of imines catalyzed by
                                  rhodium thiolate complexes . . . . . . . 1--5
                 Wenxia Niu and   
                 Hong Zhang and   
                    Peng Li and   
                        Tao Gao   Gas-phase ammonia activation by Th,
                                  Th$^+$, and Th$^{2+}$: Reaction
                                  mechanisms, bonding analysis, and rate
                                  constant calculations  . . . . . . . . . 6--18
David López-Durán and   
      Néstor Aguirre and   
     Gerardo Delgado-Barrio and   
           Pablo Villarreal and   
           Franco Gianturco and   
  María de Lara-Castells   Potential energy surface and bound
                                  states of the (X$^4\Sigma$)KRb-K complex 19--27
                 Steve Scheiner   The interplay between charge transfer,
                                  rehybridization, and atomic charges in
                                  the internal geometry of subunits in
                                  noncovalent interactions . . . . . . . . 28--33
           Adamou Koko Dang and   
       Conrad Bertrand Tabi and   
   Henri Paul Ekobena Fouda and   
  Timoleon Crepin Kofané   Discrete charge patterns in a
                                  Holstein--SSH DNA lattice  . . . . . . . 34--41
            Nina Tymi\'nska and   
               Marta W\loch and   
             A. Timothy Royappa   Mind the correct basis set: a case study
                                  for predicting gas phase acidities of
                                  small compounds using calculations from
                                  first principles . . . . . . . . . . . . 42--49
             Chang-Geng Luo and   
              Chao-Zheng He and   
                Hua-Yang Li and   
                Gen-Quan Li and   
                Shuai Zhang and   
                     Xu-Yan Liu   Structures and electronic properties of
                                  the small rubidium-doped silicon
                                  RbSi$_n$ ($ n = $ 1--12) clusters  . . . 50--58

International Journal of Quantum Chemistry
Volume 115, Number 2, January 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 2 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 115,
                                  Issue 2  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
               Chuanzhi Sun and   
                Mingshu Liu and   
                 Haitao Sun and   
                  Fang Hang and   
                    Nan Sun and   
                    Dezhan Chen   Theoretical mechanism for selective
                                  catalysis of ruthenium complex catalyzed
                                  hydroboration of terminal alkynes to
                                  Z-vinylboronates . . . . . . . . . . . . 59--67
              Li Ping Cheng and   
               Jing Li Wang and   
                   Ying Xin Sun   Theoretical study of the decomposition
                                  mechanism of a series of group III
                                  triazides X(N$_3$)$_3$ (X = B, Al, Ga)   68--76
    Priscilla Mendes Arruda and   
   Antônio Canal Neto and   
 Mauro Cesar Martins Campos and   
Henrique Raulino Coelho da Cruz and   
  Fábio Alves dos Santos   Molecule-adapted basis sets optimized
                                  with a quantum Monte Carlo method  . . . 77--83
                Bisheng Tan and   
                 Ming Huang and   
               Xinping Long and   
                 Jinshan Li and   
              Xiaodong Yuan and   
                     Ruijuan Xu   From planes to cluster: the design of
                                  polynitrogen molecules . . . . . . . . . 84--89
             Thomas Weymuth and   
                  Markus Reiher   Systematic dependence of
                                  transition-metal coordination energies
                                  on density-functional parametrizations   90--98
                WenKai Tian and   
                   QingZhong Li   Competition between halogen bond and
                                  hydrogen bond in complexes of
                                  superalkali Li$_3$S and halogenated
                                  acetylene XCCH (X = F, Cl, Br, and I)    99--105

International Journal of Quantum Chemistry
Volume 115, Number 3, February 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 3 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 115,
                                  Issue 3  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
             Peter Deglmann and   
        Ansgar Schäfer and   
             Christian Lennartz   Review: Application of quantum
                                  calculations in the chemical industry
                                  --- an overview  . . . . . . . . . . . . 107--136
              Mihai V. Putz and   
                   Ottorino Ori   Predicting bondons by Goldstone
                                  mechanism with chemical topological
                                  indices  . . . . . . . . . . . . . . . . 137--143
              Munmun Khatua and   
               Utpal Sarkar and   
         Pratim Kumar Chattaraj   Reactivity dynamics of a confined
                                  molecule in presence of an external
                                  magnetic field . . . . . . . . . . . . . 144--157
José Juan Peña and   
Jesús García-Martínez and   
 Jesus García-Ravelo and   
                  Jesus Morales   Bound state solutions of $D$-dimensional
                                  Schrödinger equation with
                                  exponential-type potentials  . . . . . . 158--164
            Afshan Mohajeri and   
                 Nafiseh Bitaab   Investigating the nature of
                                  intermolecular and intramolecular bonds
                                  in noble gas containing molecules  . . . 165--171
          Héla Habli and   
             Leila Mejrissi and   
         Noureddine Issaoui and   
        Saud Jamil Yaghmour and   
               Brahim Oujia and   
    Florent Xavier Gadéa   Ab initio calculation of the electronic
                                  structure of the strontium hydride ion
                                  (SrH$^+$)  . . . . . . . . . . . . . . . 172--186
           Rajendran Sathya and   
            Subbiah Thamotharan   In silico based virtual screening and
                                  mixed mode QM/MM calculation identifies
                                  caffeine scaffold for designing
                                  potential inhibitors for tyrosyl tRNA
                                  synthetase of \bionameMycobacterium
                                  tuberculosis . . . . . . . . . . . . . . 187--195

International Journal of Quantum Chemistry
Volume 115, Number 4, February 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 4 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 115,
                                  Issue 4  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
             Yonas Mulugeta and   
            Hagos Woldeghebriel   Size effect on the structural and
                                  electronic properties of lead telluride
                                  clusters . . . . . . . . . . . . . . . . 197--207
                 Lifei Wang and   
                  Qin Zhang and   
                    Feng Xu and   
              Xiao-Dong Cui and   
                    Yujun Zheng   Quantum tunneling process for double
                                  well potential . . . . . . . . . . . . . 208--215
               Rongbao Liao and   
                Lanlan Chai and   
                        Yun Zhu   A theoretical study on the stability
                                  difference of the borane BnHn2- and
                                  carborane C$_2$B$_{n - 2}$H$_n$ ($ 5
                                  \leq n \leq 7$) clusters . . . . . . . . 216--223
         Seyed Majid Musavi and   
                Javad Amani and   
                   Parva Noruzi   Reaching for two new stable ambiphilic
                                  quinoline-derived $N$-heterocyclic
                                  carbenes at DFT level  . . . . . . . . . 224--230
                 Jing Zhang and   
                Shoubao Gao and   
                 Yuzhi Song and   
                  Qingtian Meng   The quantum dynamics of the reactions N
                                  + H$_2$ (HD, D$_2$) and their
                                  vibrational excitation effect  . . . . . 231--238
       Vladimir A. Pomogaev and   
           Pavel V. Avramov and   
            Alex A. Kuzubov and   
           Victor Ya. Artyukhov   Structure and electronic properties of
                                  hollow-caged C$_{60}$ fullerene-derived
                                  (MN$_4$)$_n$C$_{6(10 - n)}$ (M = Zn, Mg,
                                  Fe, $ n = 1$--$6$) complexes . . . . . . 239--244

International Journal of Quantum Chemistry
Volume 115, Number 5, March 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 5 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 115,
                                  Issue 5  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--ix
               Hiromi Nakai and   
                  Takao Tsuneda   Special Issue Article: Preface . . . . . 245--246
               Shinnosuke Kawai   Perspectives: Reaction coordinates for
                                  elucidating reaction dynamics with
                                  anharmonic couplings . . . . . . . . . . 247--252
                Junji Seino and   
                   Hiromi Nakai   Perspectives: Large-scale two-component
                                  relativistic quantum-chemical theory:
                                  Combination of the infinite-order
                                  Douglas--Kroll--Hess method with the
                                  local unitary transformation scheme and
                                  the divide-and-conquer method  . . . . . 253--257
              Satoshi Maeda and   
               Yu Harabuchi and   
                 Yuriko Ono and   
          Tetsuya Taketsugu and   
                 Keiji Morokuma   Reviews: Intrinsic reaction coordinate:
                                  Calculation, bifurcation, and automated
                                  search . . . . . . . . . . . . . . . . . 258--269
                  Takao Tsuneda   Reviews: Chemical reaction analyses
                                  based on orbitals and orbital energies   270--282
              Takeshi Yanai and   
             Yuki Kurashige and   
            Wataru Mizukami and   
     Jakub Chalupský and   
            Tran Nguyen Lan and   
                 Masaaki Saitow   Reviews: Density matrix renormalization
                                  group for ab initio calculations and
                                  associated dynamic correlation methods:
                                  a review of theory and applications  . . 283--299
           Yasuteru Shigeta and   
              Ryuhei Harada and   
            Megumi Kayanuma and   
                   Mitsuo Shoji   Reviews: Quantal cumulant dynamics for
                                  real-time simulations of quantum
                                  many-body systems  . . . . . . . . . . . 300--308
           Yasuhiro Ikabata and   
                   Hiromi Nakai   Tutorial Review: Local response
                                  dispersion method: a density-dependent
                                  dispersion correction for density
                                  functional theory  . . . . . . . . . . . 309--324
          Naoyuki Miyashita and   
                  Suyong Re and   
                    Yuji Sugita   Software News and Updates: REIN:
                                  Replica-exchange INterface for
                                  simulating protein dynamics and function 325--332
              Yu-ya Ohnishi and   
            Kazuya Ishimura and   
               Seiichiro Ten-no   Software News and Updates: Massively
                                  parallel MP2-F12 calculations on the K
                                  computer . . . . . . . . . . . . . . . . 333--341
            Noriyuki Yoshii and   
           Yoshimichi Andoh and   
           Kazushi Fujimoto and   
            Hidekazu Kojima and   
             Atsushi Yamada and   
                 Susumu Okazaki   Software News and Updates: MODYLAS: a
                                  highly parallelized general-purpose
                                  molecular dynamics simulation program    342--348
          Takahito Nakajima and   
             Michio Katouda and   
             Muneaki Kamiya and   
               Yutaka Nakatsuka   Software News and Updates: NTChem: a
                                  high-performance software package for
                                  quantum molecular simulation . . . . . . 349--359

International Journal of Quantum Chemistry
Volume 115, Number 6, March 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 6 . . . . i--ii
                      Anonymous   Cover Image: Inside Cover, Volume 115,
                                  Issue 6  . . . . . . . . . . . . . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
                     Nan Lu and   
                   Huatian Wang   A theoretical investigation on
                                  palladium-catalyzed one-pot coupling of
                                  aryl iodides, alkynes, and amines
                                  through C N bond cleavage for the
                                  synthesis of indole derivatives  . . . . 361--368
          Mohammad Noh Daud and   
                Huizhong Lu and   
        Szczepan Chelkowski and   
              Andre D. Bandrauk   Quantum control of electron-proton
                                  symmetry breaking in dissociative
                                  ionization of H$_2$ by intense laser
                                  pulses . . . . . . . . . . . . . . . . . 369--380
           Mohammad Khavani and   
               Mohammad Izadyar   A comprehensive study of the solvent
                                  effects on the cycloaddition reaction of
                                  diethyl azodicarboxylate and ethyl vinyl
                                  ether: Efficient implementation of QM
                                  and TD-DFT study . . . . . . . . . . . . 381--388
 Esteban Gabriel Vega-Hissi and   
              Rodrigo Tosso and   
       Ricardo Daniel Enriz and   
           Lucas Joel Gutierrez   Molecular insight into the interaction
                                  mechanisms of amino-2H-imidazole
                                  derivatives with BACE1 protease: A QM/MM
                                  and QTAIM study  . . . . . . . . . . . . 389--397
               Changke Tian and   
                  Aiping Fu and   
              Chengyan Zhao and   
               Hongliang Li and   
               Zonghua Wang and   
                     Yunbo Duan   Density functional study of
                                  organocatalytic Mannich-type reactions:
                                  Insight into reverse
                                  diastereoselectivities arising from
                                  catalysts with different scaffolds . . . 398--405
             Long-Juan Kong and   
              Guang-Hua Liu and   
                   Yu Zhang and   
                     Ling Qiang   Electronic properties and $ 1 / 3 $
                                  magnetization plateau of the $ S = 1 / 2
                                  $ magnetism Cu$_3$ (P$_2$O$_6$OH)$_2$    406--412

International Journal of Quantum Chemistry
Volume 115, Number 7, April 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 7 . . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
              Arup Kumar Pathak   Stepwise hydration of phosphate anion: a
                                  microscopic theory connecting domain of
                                  instability and stability  . . . . . . . 413--418
                 Chia-Chun Chou   Two-dimensional reactive scattering with
                                  transmitted quantum trajectories . . . . 419--425
              Tamal Goswami and   
               Satadal Paul and   
            Subhajit Mandal and   
              Anirban Misra and   
            Anakuthil Anoop and   
            Pratim K. Chattaraj   Unique bonding pattern and resulting
                                  bond stretch isomerism in Be$_3^{2-}$    426--433
              Li Guang Jiao and   
                     Yew Kam Ho   Application of Löwdin's canonical
                                  orthogonalization method to the
                                  Slater-type orbital
                                  configuration-interaction basis set  . . 434--441
                 David Casanova   Theoretical investigations of the
                                  perylene electronic structure: Monomer,
                                  dimers, and excimers . . . . . . . . . . 442--452
            Arpita Varadwaj and   
        Pradeep R. Varadwaj and   
                    Bih-Yaw Jin   Fluorines in tetrafluoromethane as
                                  halogen bond donors: Revisiting address
                                  the nature of the fluorine's $
                                  \sigma_{\rm hole} $  . . . . . . . . . . 453--470

International Journal of Quantum Chemistry
Volume 115, Number 8, April 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 8 . . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
            Roghaye Nurazar and   
      Zahra Fallah Ebrahimi and   
          Mehdi D. Esrafili and   
                Esmail Vessally   Sensing and catalytic decomposition of
                                  hydrogen peroxide by silicon carbide
                                  nanotubes: a DFT study . . . . . . . . . 471--476
           Nadezhda Markova and   
               Ljupco Pejov and   
                 Venelin Enchev   A Hybrid statistical mechanics ---
                                  quantum chemical model for proton
                                  transfer in $5$-azauracil and
                                  $6$-azauracil in water solution  . . . . 477--485
      Parichart Suwannakham and   
   Sermsiri Chaiwongwattana and   
               Kritsana Sagarik   Proton dissociation and transfer in
                                  hydrated phosphoric acid clusters  . . . 486--501
                       Lilin Lu   Can B3LYP be improved by optimization of
                                  the proportions of exchange and
                                  correlation functionals? . . . . . . . . 502--509
             Reza Islampour and   
         Mahsasadat Miralinaghi   An extensive study of transformation of
                                  the diatomics Hamiltonian operator from
                                  laboratory- to body-fixed frame  . . . . 510--522
   Faustino Aguilera-Granja and   
       Jesús Carrete and   
         Andrés Vega and   
                Luis J. Gallego   Structural, magnetic, and vibrational
                                  properties of stoichiometric clusters of
                                  CrN  . . . . . . . . . . . . . . . . . . 523--528
            Oktay Aydo\ugdu and   
                    Hilmi Yanar   Bound and scattering states for a
                                  hyperbolic-type potential in view of a
                                  new developed approximation  . . . . . . 529--534

International Journal of Quantum Chemistry
Volume 115, Number 9, May 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 9 . . . . i--ii
                      Anonymous   Cover Image, Volume 115, Issue 9 . . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
                   Tao Zeng and   
                     Hui Li and   
            Pierre-Nicholas Roy   Perspectives: Potential generation and
                                  path-integral Monte Carlo in study of
                                  microscopic superfluidity  . . . . . . . 535--540
              Cheng-Wen Liu and   
                     Yi Qin Gao   Perspectives: Understanding the
                                  microsolvation of salts in molecular
                                  clusters . . . . . . . . . . . . . . . . 541--544
              Xingyong Wang and   
               Tianying Yan and   
                        Jing Ma   Perspectives: Polarizable force fields
                                  based on physical models and quantum
                                  chemical calculations  . . . . . . . . . 545--549
              Wanzhen Liang and   
                   Huili Ma and   
                  Hang Zang and   
                  Chuanxiang Ye   Reviews: Generalized time-dependent
                                  approaches to vibrationally resolved
                                  electronic and Raman spectra: Theory and
                                  applications . . . . . . . . . . . . . . 550--563
              Ruiting Zhang and   
                 Zhijun Pan and   
                     Wei Zhuang   Reviews: Modeling the low frequency
                                  vibrational spectroscopy of ionic
                                  solutions  . . . . . . . . . . . . . . . 564--569
              Rui-Qin Zhang and   
                    Wen-Jie Fan   Reviews: Economical basis sets and their
                                  uses in ab initio calculations . . . . . 570--577
                     Lu Han and   
                  Yaling Ke and   
               Xinxin Zhong and   
                        Yi Zhao   Reviews: Time-dependent wavepacket
                                  diffusion method and its applications in
                                  organic semiconductors . . . . . . . . . 578--588

International Journal of Quantum Chemistry
Volume 115, Number 10, May 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 10  . . . i--ii
                      Anonymous   Cover Image, Volume 115, Issue 10  . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
              Neil Qiang Su and   
                         Xin Xu   Perspectives: Toward the construction of
                                  parameter-free doubly hybrid density
                                  functionals  . . . . . . . . . . . . . . 589--595
                    Xixi Hu and   
              Changjian Xie and   
                    Daiqian Xie   Reviews: State-to-state reaction
                                  dynamics for the reactions of atom N
                                  with radicals  . . . . . . . . . . . . . 596--606
               Xiaojing Yao and   
               Xiuyun Zhang and   
                    Jinlan Wang   Reviews: The bonding characteristics and
                                  electronic and magnetic properties of
                                  organometallic sandwich clusters and
                                  nanowires  . . . . . . . . . . . . . . . 607--617
                     Yu Mao and   
              Hai-Feng Wang and   
                          P. Hu   Reviews: Theoretical investigation of
                                  NH$_3$-SCR processes over zeolites: a
                                  review . . . . . . . . . . . . . . . . . 618--630
                    Wenjian Liu   Tutorial Reviews: Effective quantum
                                  electrodynamics Hamiltonians: a tutorial
                                  review . . . . . . . . . . . . . . . . . 631--640
                     Wei Li and   
               Chihong Chen and   
                Dongbo Zhao and   
                      Shuhua Li   Software News & Updates: LSQC: Low
                                  scaling quantum chemistry program  . . . 641--646
                Xinming Qin and   
              Honghui Shang and   
              Hongjun Xiang and   
                  Zhenyu Li and   
                   Jinlong Yang   Software News & Updates: HONPAS: a linear
                                  scaling open-source solution for large
                                  system simulations . . . . . . . . . . . 647--655

International Journal of Quantum Chemistry
Volume 115, Number 11, June 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 11  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vii
                       Jian Liu   Reviews: Recent advances in the
                                  linearized semiclassical initial value
                                  representation/classical Wigner model
                                  for the thermal correlation function . . 657--670
                Guangtao Yu and   
                 Xuri Huang and   
                Shaochen Li and   
                       Wei Chen   Reviews: Theoretical insights and design
                                  of intriguing nonlinear optical species
                                  involving the excess electron  . . . . . 671--679
                 Junfeng Li and   
                 Xugeng Guo and   
                  Yuan Zhao and   
                     Zexing Cao   Reviews: Theoretical studies on excited
                                  states of biorelated systems from gas
                                  phase to aqueous solution  . . . . . . . 680--688
                Zhigang Sun and   
                  Dong H. Zhang   Reviews: Development of the potential
                                  energy surface and current stage of the
                                  quantum dynamics studies of the F +
                                  H$_2$ /HD reaction . . . . . . . . . . . 689--699
                  Xiang-Yuan Li   Reviews: An overview of continuum models
                                  for nonequilibrium solvation: Popular
                                  theories and new challenge . . . . . . . 700--721
                     Hong Jiang   Reviews: First-principles approaches for
                                  strongly correlated materials: a
                                  theoretical chemistry perspective  . . . 722--730
               Zhenhua Chen and   
                Fuming Ying and   
                   Xun Chen and   
              Jinshuai Song and   
                 Peifeng Su and   
              Lingchun Song and   
                  Yirong Mo and   
               Qianer Zhang and   
                         Wei Wu   Software News & Updates: XMVB 2.0: a new
                                  version of Xiamen valence bond program   731--737
               Pei-Yu Zhang and   
                      Ke-Li Han   Software News & Updates: GQSD: the
                                  program for the graphic processing units
                                  accelerated quantum scattering dynamics  738--743
                Wenjian Liu and   
                    Weihai Fang   Concluding Remarks: Concluding remarks   744--744

International Journal of Quantum Chemistry
Volume 115, Number 12, June 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 12  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
           Malladi Srikanth and   
 Garikapati Narahari Sastry and   
                Yarasi Soujanya   Molecular design of corrole-based D-$
                                  \pi $-A sensitizers for dye-sensitized
                                  solar cell applications  . . . . . . . . 745--752
       Achintya Kumar Dutta and   
           Turbasu Sengupta and   
               Nayana Vaval and   
                     Sourav Pal   Electron attachment to DNA and RNA
                                  nucleobases: An EOMCC investigation  . . 753--764
 Carlos da Silva dos Santos and   
           Elso Drigo Filho and   
           Regina Maria Ricotta   Quantum confinement in hydrogen bond . . 765--770
             Ilias Magoulas and   
     Aristotle Papakondylis and   
             Aristides Mavridis   Structural parameters of the ground
                                  states of the quasi-stable diatomic
                                  anions CO$^-$, BF$^-$, and BCl$^-$ as
                                  obtained by conventional Ab Initio
                                  methods  . . . . . . . . . . . . . . . . 771--778
               Li-Juan Zhao and   
                  Dong-Lai Wang   Monometallic cyanide cluster fullerene
                                  YCN@C$_{78}$: a theoretical prediction   779--784
            Saptarsi Mondal and   
            Avula Uday Teja and   
         Prashant Chandra Singh   Effect of microhydration on the
                                  atmospherically important metastable
                                  carbonyl sulfide anion: Structure,
                                  energetic, and infrared study  . . . . . 785--795
            Guillaume Blanquart   Effects of spin contamination on
                                  estimating bond dissociation energies of
                                  polycyclic aromatic hydrocarbons . . . . 796--801

International Journal of Quantum Chemistry
Volume 115, Number 13, July 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 13  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
                Tianshu Chu and   
              Dongyue Liang and   
                  Jinmei Xu and   
                    Shunle Dong   Review: The validities of centrifugal
                                  sudden approximations in chemical
                                  reaction dynamics  . . . . . . . . . . . 803--816
                    Bo Wang and   
                    Li Wang and   
                   Xing Dai and   
                   Yang Gao and   
               Wanrun Jiang and   
                    Jie Han and   
               Zhigang Wang and   
                  Rui-Qin Zhang   Correlation between electron
                                  delocalization and structural
                                  planarization in small water rings . . . 817--819
       Barnali Bhattacharya and   
    Ngangbam Bedamani Singh and   
                   Utpal Sarkar   Pristine and BN doped graphyne
                                  derivatives for UV light protection  . . 820--829
              Yen-Chang Lin and   
              Chih-Yuan Lin and   
                     Yew Kam Ho   Spectral/structural data of helium atoms
                                  with exponential-cosine-screened Coulomb
                                  potentials . . . . . . . . . . . . . . . 830--836
               Pakiza Begum and   
              Pranjal Gogoi and   
       Bhupesh Kumar Mishra and   
            Ramesh Chandra Deka   Theoretical insight of nitric oxide
                                  adsorption on neutral and charged Pd$_n$
                                  ($ n = 1$--$5$) clusters . . . . . . . . 837--845
             Hakkim Vovusha and   
         Debapriya Banerjee and   
             Nassima Oumata and   
              Biplab Sanyal and   
                 Suparna Sanyal   Electronic structure and spectroscopic
                                  properties of $6$-aminophenanthridine
                                  and its derivatives: Insights from
                                  density functional theory  . . . . . . . 846--852
                    Jun Ren and   
               Jinzhou Yang and   
                   Wei Wang and   
                Hailong Guo and   
                 Zhijun Zuo and   
               Jianying Lin and   
                       Zhong Li   A DFT study of DMC formation on Rh-doped
                                  Cu/AC surfaces . . . . . . . . . . . . . 853--858

International Journal of Quantum Chemistry
Volume 115, Number 14, July 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 14  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
         Eugene S. Kryachko and   
        Tymofii Yu. Nikolaienko   Virtual Festschrift Foreword: He$_2$
                                  @C$_{60}$: Thoughts of the concept of a
                                  molecule and of the concept of a bond in
                                  quantum chemistry  . . . . . . . . . . . 859--867
              Khaled Bodoor and   
                Jacek Kobus and   
                  John Morrison   A numerical solution of the pair
                                  equation of a model two-electron
                                  diatomic system  . . . . . . . . . . . . 868--874
           Samantha Jenkins and   
              Chen-Xia Xiao and   
                  Tianlv Xu and   
                  Dulin Yin and   
             Steven R. Kirk and   
               Gregory A. Chass   Quantum topological resolution of
                                  catalyst proficiency . . . . . . . . . . 875--883
                Yanhua Wang and   
              Jianying Tong and   
                 Weihong Wu and   
                 Zhijian Xu and   
                    Yunxiang Lu   Organic fluorines as halogen bond
                                  donors: Theoretical study and
                                  crystallographic evidence  . . . . . . . 884--890
                Guo-Hua Sun and   
               Shi-Hai Dong and   
         Kristina D. Launey and   
              Tomas Dytrych and   
               Jerry P. Draayer   Shannon information entropy for a
                                  hyperbolic double-well potential . . . . 891--899
            Maria C. Caputo and   
            Stefano Pelloni and   
               Paolo Lazzeretti   Theoretical prediction of the optical
                                  rotation of chiral molecules in ordered
                                  media: a computational study of
                                  (R$_a$)-1,3-dimethylallene,
                                  (2R)-$2$-methyloxirane, and
                                  (2R)-$N$-methyloxaziridine . . . . . . . 900--906
           Vladimir A. Yurovsky   Erratum: On spin wavefunctions and Young
                                  orthogonal matrices  . . . . . . . . . . 907--907

International Journal of Quantum Chemistry
Volume 115, Number 15, August 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 15  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
C. A. Chatzidimitriou-Dreismann   Review: Quantumness of correlations and
                                  Maxwell's demon in molecular excitations
                                  created by neutron scattering  . . . . . 909--929
          John Scales Avery and   
               James Emil Avery   Rapid evaluation of molecular integrals
                                  with ETOs  . . . . . . . . . . . . . . . 930--936
                   Amlan K. Roy   Spherical confinement of Coulombic
                                  systems inside an impenetrable box: H
                                  atom and the Hulthén potential  . . . . . 937--947
            Matteo Piccardo and   
              Julien Bloino and   
                Vincenzo Barone   Generalized vibrational perturbation
                                  theory for rotovibrational energies of
                                  linear, symmetric and asymmetric tops:
                                  Theory, approximations, and automated
                                  approaches to deal with medium-to-large
                                  molecular systems  . . . . . . . . . . . 948--982
                    Jie Ren and   
                Fu-Quan Bai and   
                Hong-Xing Zhang   The induced current strengths and
                                  aromatic pathways of heteroporphyrins
                                  and their antiaromatic derivatives . . . 983--988
    David L. A. Scarborough and   
             Rika Kobayashi and   
    Christopher D. Thompson and   
        Ekaterina I. Izgorodina   Active space and basis set effects in
                                  CASPT2 models of the
                                  1,3-butadiene-ethene cycloaddition and
                                  the 1,3-butadiene dimerization . . . . . 989--1001

International Journal of Quantum Chemistry
Volume 115, Number 16, August 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 16  . . . i--ii
                      Anonymous   Cover Image, Volume 115, Issue 16  . . . iii--iv
                      Anonymous   Cover Image, Volume 115, Issue 16  . . . v--vi
                      Anonymous   Issue information  . . . . . . . . . . . vii--xii
                  Matthias Rupp   Preface: Special issue on machine
                                  learning and quantum mechanics . . . . . 1003--1004
            Paul L. A. Popelier   Perspective: QCTFF: On the construction
                                  of a novel protein force field . . . . . 1005--1011
             Sergei Manzhos and   
              Richard Dawes and   
              Tucker Carrington   Reviews: Neural network-based approaches
                                  for building high dimensional and
                                  quantum dynamics-friendly potential
                                  energy surfaces  . . . . . . . . . . . . 1012--1020
                Jianming Wu and   
                 Yuwei Zhou and   
                         Xin Xu   Reviews: The X1 family of methods that
                                  combines B3LYP with neural network
                                  corrections for an accurate yet
                                  efficient prediction of thermochemistry  1021--1031
               Jörg Behler   Tutorial Reviews: Constructing
                                  high-dimensional neural network
                                  potentials: a tutorial review  . . . . . 1032--1050
    Albert P. Bartók and   
     Gábor Csányi   Tutorial Reviews: Gaussian approximation
                                  potentials: a brief tutorial
                                  introduction . . . . . . . . . . . . . . 1051--1057
                  Matthias Rupp   Tutorial Reviews: Machine learning for
                                  quantum mechanics in a nutshell  . . . . 1058--1073
             Venkatesh Botu and   
                Rampi Ramprasad   Adaptive machine learning framework to
                                  accelerate ab initio molecular dynamics  1074--1083
  O. Anatole von Lilienfeld and   
   Raghunathan Ramakrishnan and   
              Matthias Rupp and   
                    Aaron Knoll   Fourier series of atomic radial
                                  distribution functions: a molecular
                                  fingerprint for machine learning models
                                  of quantum chemical properties . . . . . 1084--1093
                Felix Faber and   
          Alexander Lindmaa and   
  O. Anatole von Lilienfeld and   
               Rickard Armiento   Crystal structure representations for
                                  machine learning models of formation
                                  energies . . . . . . . . . . . . . . . . 1094--1101
             John C. Snyder and   
              Matthias Rupp and   
   Klaus-Robert Müller and   
                   Kieron Burke   Nonlinear gradient denoising: Finding
                                  accurate extrema from inaccurate
                                  functional derivatives . . . . . . . . . 1102--1114
                   Kevin Vu and   
             John C. Snyder and   
                      Li Li and   
              Matthias Rupp and   
            Brandon F. Chen and   
               Tarek Khelif and   
   Klaus-Robert Müller and   
                   Kieron Burke   Understanding kernel ridge regression:
                                  Common behaviors from simple functions
                                  to density functionals . . . . . . . . . 1115--1128
               Marco Caccin and   
                 Zhenwei Li and   
           James R. Kermode and   
             Alessandro De Vita   A framework for
                                  machine-learning-augmented multiscale
                                  atomistic simulations on parallel
                                  supercomputers . . . . . . . . . . . . . 1129--1139

International Journal of Quantum Chemistry
Volume 115, Number 17, September 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 17  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
                 Heejin Kim and   
                   Yousung Jung   Perspective: A perspective on the
                                  electronic structure calculations for
                                  properties of battery electrode
                                  materials  . . . . . . . . . . . . . . . 1141--1146
                Shuangli Du and   
             Bingqiang Wang and   
                 Jian Zhang and   
                   Caiyun Zhang   Tuning anion-$ \pi $ interaction via
                                  halogen substituent effects in cyanuric
                                  acids and its derivatives  . . . . . . . 1147--1152
          Mehdi D. Esrafili and   
            Roghaye Nurazar and   
                Esmail Vessally   Application of Si-doped graphene as a
                                  metal-free catalyst for decomposition of
                                  formic acid: a theoretical study . . . . 1153--1160
           Kritsana Sagarik and   
           Pannipa Panajapo and   
           Mayuree Phonyiem and   
               Jittima Thisuwan   Dynamics of proton exchange in a model
                                  phosphonic acid-functionalized polymer   1161--1174
               Sami Auvinen and   
                Matti Lahti and   
                  Matti Alatalo   Unoccupied titanium $ 3 d $ states due
                                  to subcluster formation in
                                  stoichiometric TiO$_2$ nanoparticles . . 1175--1180
                    He Bian and   
               Shiguo Zhang and   
                  Huiming Zhang   Theoretical study on the atmospheric
                                  reaction of CH$_3$ O$_2$ with OH . . . . 1181--1186
               Shengmin Sun and   
                  Kun Zhang and   
                    Yang Lu and   
                   Ping Liu and   
                      Hui Zhang   Theoretical study on the degradation
                                  mechanism of methamidophos and
                                  chloramine phosphorus with OH radicals   1187--1193

International Journal of Quantum Chemistry
Volume 115, Number 18, September 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 18  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vii
         Benedetta Mennucci and   
           Odile Eisenstein and   
               Heike Fliegl and   
         Kathrin H. Hopmann and   
            Trygve Helgaker and   
                   Kenneth Ruud   Editorial: FemEx --- female excellence
                                  in theoretical and computational
                                  chemistry  . . . . . . . . . . . . . . . 1195--1196
       Margareta R. A. Blomberg   Perspectives: How quantum chemistry can
                                  solve fundamental problems in
                                  bioenergetics  . . . . . . . . . . . . . 1197--1201
             Benedetta Mennucci   Perspectives: Modeling absorption and
                                  fluorescence solvatochromism with
                                  QM/Classical approaches  . . . . . . . . 1202--1208
                    Nancy Makri   Perspectives: Quantum-classical path
                                  integral: a rigorous approach to
                                  condensed phase dynamics . . . . . . . . 1209--1214
              Sebastian Mai and   
         Philipp Marquetand and   
        Leticia González   Reviews: A general method to describe
                                  intersystem crossing dynamics in
                                  trajectory surface hopping . . . . . . . 1215--1231
             Kathrin H. Hopmann   Reviews: Quantum chemical studies of
                                  asymmetric reactions: Historical aspects
                                  and recent examples  . . . . . . . . . . 1232--1249
   Ulrich Johannes Aschauer and   
            Antonio Tilocca and   
              Annabella Selloni   Ab initio simulations of the structure
                                  of thin water layers on defective
                                  anatase TiO$_2$ (101) surfaces . . . . . 1250--1257
         Julia Lazzari-Dean and   
             Anna I. Krylov and   
              Ksenia B. Bravaya   The effects of resonance delocalization
                                  and the extent of $ \pi $ system on
                                  ionization energies of model fluorescent
                                  proteins chromophores  . . . . . . . . . 1258--1264
         Riccardo Petraglia and   
       Stephan N. Steinmann and   
           Clemence Corminboeuf   A fast charge-dependent atom-pairwise
                                  dispersion correction for DFTB3  . . . . 1265--1272
                   Anik Sen and   
            Pavlin D. Mitev and   
            Anders Eriksson and   
              Kersti Hermansson   From electric fields to H$_2$O dipoles
                                  and OH dynamics --- towards a data-base
                                  of crystalline water molecules from DFT
                                  calculations . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 115, Number 19, October 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 19  . . . i--ii
                      Anonymous   Cover Image, Volume 115, Issue 19  . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--x
                  Markus Reiher   Preface: Special issue on quantum
                                  information in chemistry . . . . . . . . 1273--1273
            Roman F. Nalewajski   Perspectives: Phase/current information
                                  descriptors and equilibrium states in
                                  molecules  . . . . . . . . . . . . . . . 1274--1288
      Katharina Boguslawski and   
                  Pawe\l Tecmer   Perspectives: Orbital entanglement in
                                  quantum chemistry  . . . . . . . . . . . 1289--1295
             Colin J. Trout and   
               Kenneth R. Brown   Reviews: Magic state distillation and
                                  gate compilation in quantum algorithms
                                  for quantum chemistry  . . . . . . . . . 1296--1304
          Romit Chakraborty and   
             David A. Mazziotti   Reviews: Structure of the one-electron
                                  reduced density matrix from the
                                  generalized Pauli exclusion principle    1305--1310
             Erik Sjöqvist   Reviews: Geometric phases in quantum
                                  information  . . . . . . . . . . . . . . 1311--1326
               Yiteng Zhang and   
          Gennady P. Berman and   
                     Sabre Kais   Reviews: The radical pair mechanism and
                                  the avian chemical compass: Quantum
                                  coherence and entanglement . . . . . . . 1327--1341
      Szilárd Szalay and   
                Max Pfeffer and   
              Valentin Murg and   
             Gergely Barcza and   
           Frank Verstraete and   
         Reinhold Schneider and   
                Örs Legeza   Tutorial Reviews: Tensor product methods
                                  and entanglement optimization for ab
                                  initio quantum chemistry . . . . . . . . 1342--1391
              Ágnes Nagy   Fisher and Shannon information in
                                  orbital-free density functional theory   1392--1395
               Luigi Delle Site   Shannon entropy and many-electron
                                  correlations: Theoretical concepts,
                                  numerical results, and Collins
                                  conjecture . . . . . . . . . . . . . . . 1396--1404
              Liangjun Zhai and   
                    Yujun Zheng   Dynamical entanglement of
                                  stretching--stretching and
                                  stretching--bending vibrations in SO$_2$ 1405--1411
               Erik B. Karlsson   Entanglement creation in Compton
                                  scattering of neutrons on protons and
                                  its possible energetic consequences  . . 1412--1416
        Rodolfo O. Esquivel and   
Moyocoyani Molina-Espíritu and   
             A. R. Plastino and   
                Jesus S. Dehesa   Quantum information from selected
                                  elementary chemical reactions: Maximum
                                  entangled transition state . . . . . . . 1417--1430
             Andrew Tranter and   
                Sarah Sofia and   
                Jake Seeley and   
            Michael Kaicher and   
             Jarrod McClean and   
               Ryan Babbush and   
           Peter V. Coveney and   
            Florian Mintert and   
              Frank Wilhelm and   
                  Peter J. Love   The Bravyi--Kitaev transformation:
                                  Properties and applications  . . . . . . 1431--1441

International Journal of Quantum Chemistry
Volume 115, Number 20, October 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 20  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vii
              Lawrence J. Dunne   Review: High-temperature
                                  superconductivity and long-range order
                                  in strongly correlated electronic
                                  systems  . . . . . . . . . . . . . . . . 1443--1458
          Biswa Jyoti Dutta and   
       Pradip Kr. Bhattacharyya   DFT studies on hydrogen-bonding,
                                  stacking, and X H\dottedbond
                                  $\pi$-bonded systems in presence of
                                  external electric field  . . . . . . . . 1459--1466
              Xiao-Zhu Yang and   
            Ting-Ting Zhang and   
                    Jia Wei and   
              Jian-Feng Jia and   
                    Hai-Shun Wu   DFT/TDDFT studies of the ancillary
                                  ligand effects on structures and
                                  photophysical properties of rhenium (I)
                                  tricarbonyl complexes with the
                                  imidazo[4,5-f]-1,10-phenanthroline
                                  ligand . . . . . . . . . . . . . . . . . 1467--1474
              Yuriy Hizhnyi and   
          Sergii G. Nedilko and   
            Viktor Borysiuk and   
              Viktor A. Gubanov   Computational studies of boron- and
                                  nitrogen-doped single-walled carbon
                                  nanotubes as potential sensor materials
                                  of hydrogen halide molecules HX (X = F,
                                  Cl, Br)  . . . . . . . . . . . . . . . . 1475--1482
               Zhao-Di Yang and   
                  Hui Zhang and   
                  Hong Zhao and   
                   Baozhong Han   Trap mechanism based on frontier
                                  molecular orbitals of additives in
                                  polyethylene insulators: a theoretical
                                  study and molecular design strategy  . . 1483--1489
                  Orlando Tapia   Quantum-matter photonic framework
                                  perspective of chemical processes:
                                  Entanglement shifts in HCN/CNH
                                  isomerization  . . . . . . . . . . . . . 1490--1500
            Subhajit Mandal and   
                  Sudip Pan and   
                Dibakar Deb and   
              Santanab Giri and   
                 Soma Duley and   
        Slavko Radenkovi\'c and   
            David L. Cooper and   
           Patrick Bultinck and   
            Anakuthil Anoop and   
       Manish Bhattacharjee and   
            Pratim K. Chattaraj   Three-dimensional networks containing
                                  rectangular Sr$_4$ and Ba$_4$ units:
                                  Synthesis, structure, bonding, and
                                  potential application for Ne gas
                                  separation . . . . . . . . . . . . . . . 1501--1510
             Matthias Heger and   
                 Martin A. Suhm   Letter to the Editor: Comment on:
                                  ``Quantum Confinement in Hydrogen Bond''
                                  by Carlos da Silva dos Santos, Elso
                                  Drigo Filho, and Regina Maria Ricotta,
                                  Int. J. Quantum Chem. 2015, \bf 115,
                                  765--770 . . . . . . . . . . . . . . . . 1510--1511
 Carlos da Silva dos Santos and   
              Elso D. Filho and   
              Regina M. Ricotta   Letter to the Editor: Reply to the
                                  Comment on: ``Quantum Confinement in
                                  Hydrogen Bond'' by Carlos da Silva dos
                                  Santos, Elso Drigo Filho, and Regina
                                  Maria Ricotta, Int. J. Quantum Chem.
                                  2015, \bf 115, 765--770  . . . . . . . . 1512--1513

International Journal of Quantum Chemistry
Volume 115, Number 21, November 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 21  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
Natarajan Sathiyamoorthy Venkataramanan and   
        Ambigapathy Suvitha and   
           Hiroshi Mizuseki and   
              Yoshiyuki Kawazoe   Computational study on the interactions
                                  of mustard gas with cucurbituril
                                  macrocycles  . . . . . . . . . . . . . . 1515--1525
                Azmat Iqbal and   
                 Afaq Ahmad and   
                  Raja J. Amjad   Photodetachment of hydrogen negative ion
                                  near inelastic surfaces: Arbitrary laser
                                  polarization direction . . . . . . . . . 1526--1532
            Shinichi Yamabe and   
             Shoko Yamazaki and   
              Shigeyoshi Sakaki   A DFT study of hydride transfers to the
                                  carbonyl oxygen of DDQ . . . . . . . . . 1533--1542
                W. A. Yahya and   
              K. J. Oyewumi and   
                      K. D. Sen   Position and momentum
                                  information-theoretic measures of the
                                  pseudoharmonic potential . . . . . . . . 1543--1552
                   Weiqi Li and   
                   Xin Zhou and   
                 Qiang Wang and   
               Zhuang Xiong and   
                  Wei Quan Tian   Structural, nonlinear optical, and
                                  vibration properties of the
                                  C$_{40}$H$_{10}$ buckybowl modified with
                                  nitrogen atoms . . . . . . . . . . . . . 1553--1560
       Debojit Bhattacharya and   
              Suranjan Shil and   
              Anirban Misra and   
          Laimutis Bytautas and   
               Douglas J. Klein   Photomagnetic and nonlinear optical
                                  properties in cis-trans green
                                  fluoroprotein chromophore coupled
                                  Bis-imino nitroxide diradicals . . . . . 1561--1572

International Journal of Quantum Chemistry
Volume 115, Number 22, November 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 22  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
             Sabyasachi Kar and   
                Yu-Shu Wang and   
                  Wei-Qi Li and   
                   Xiu-Dong Sun   Dynamic polarizability of two-electron
                                  ions under Debye screening . . . . . . . 1573--1579
          Mehdi D. Esrafili and   
   Fariba Mohammadian-Sabet and   
         Mohammad Mehdi Baneshi   The dual role of halogen, chalcogen, and
                                  pnictogen atoms as Lewis acid and base:
                                  Triangular XBr:SHX:PH$_2$ X complexes (X
                                  = F, Cl, Br, CN, NC, OH, NH$_2$, and
                                  OCH$_3$) . . . . . . . . . . . . . . . . 1580--1586
                Hikaru Kitamura   Spherical-harmonics expansion method for
                                  density-matrix simulations of quantum
                                  electron dynamics in continuum states    1587--1596
                 Shixue Liu and   
         Takayoshi Ishimoto and   
               Michihisa Koyama   First-principles calculation of OH$^-$
                                  /OH adsorption on gold nanoparticles . . 1597--1605
               Cuihong Wang and   
                  Yue Jiang and   
                   Guangwu Yang   Comprehensive study of threonine
                                  adsorption on carbon nanotube: a
                                  dispersion complemented density
                                  functional theory-based treatment  . . . 1606--1612
           Jorge Nochebuena and   
         Ana Ramírez and   
                     Joel Ireta   On the van der Waals interactions and
                                  the stability of polypeptide chains in
                                  helical conformations  . . . . . . . . . 1613--1620
                   Chang Xu and   
              Longjiu Cheng and   
                   Jinlong Yang   Theoretical investigation on icosahedral
                                  C$_{60}$(FeCp)$_{12}$: a hybrid of
                                  C$_{60}$ and ferrocene . . . . . . . . . 1621--1628

International Journal of Quantum Chemistry
Volume 115, Number 23, December 5, 2015

                      Anonymous   Cover Image, Volume 115, Issue 23  . . . i--ii
                      Anonymous   Cover Image, Volume 115, Issue 23  . . . iii--iv
                      Anonymous   Issue information  . . . . . . . . . . . v--viii
                    Kati Finzel   A simple approximation for the Pauli
                                  potential yielding self-consistent
                                  electron densities exhibiting proper
                                  atomic shell structure . . . . . . . . . 1629--1634
             Wolfgang Quapp and   
             Josep Maria Bofill   Embedding of the saddle point of index
                                  two on the PES of the ring opening of
                                  cyclobutene  . . . . . . . . . . . . . . 1635--1649
        Ryan C. Fortenberry and   
              Russell Thackston   Optimal cloud use of quartic force
                                  fields: the first purely commercial
                                  cloud computing based study for
                                  rovibrational analysis of SiCH$^-$ . . . 1650--1657
                    Xiang Zhang   Origins of regioselectivity in radical
                                  arylation of aniline: a computational
                                  study  . . . . . . . . . . . . . . . . . 1658--1667
             Pablo A. Denis and   
              Federico Iribarne   Buckycatcher polymer versus
                                  fullerene-buckycatcher complex: Which is
                                  stronger?  . . . . . . . . . . . . . . . 1668--1672
                  Sam Azadi and   
               Ranber Singh and   
            Thoms D. Kühne   Resonating valence bond quantum Monte
                                  Carlo: Application to the ozone molecule 1673--1677
           Samantha Jenkins and   
              Julio R. Maza and   
                  Tianlv Xu and   
                Dong Jiajun and   
                 Steven R. Kirk   Biphenyl: a stress tensor and
                                  vector-based perspective explored within
                                  the quantum theory of atoms in molecules 1678--1690

International Journal of Quantum Chemistry
Volume 115, Number 24, December 15, 2015

                      Anonymous   Cover Image, Volume 115, Issue 24  . . . i--ii
                      Anonymous   Issue information  . . . . . . . . . . . iii--vi
      Flemming Jòrgensen   Geometry of the canonical Van Vleck
                                  transformation . . . . . . . . . . . . . 1691--1708
          Andrey A. Rybakov and   
         Ilya A. Bryukhanov and   
         Alexander V. Larin and   
           Georgy M. Zhidomirov   Carbonates in zeolites: Formation,
                                  properties, reactivity . . . . . . . . . 1709--1717
           John J. Determan and   
            Salvador Moncho and   
         Edward N. Brothers and   
            Benjamin G. Janesko   Simulating periodic trends in the
                                  structure and catalytic activity of
                                  coinage metal nanoribbons  . . . . . . . 1718--1725
     Dorota Bieli\'nska-W\ka\.z   Statistical method of generating
                                  envelopes of the electronic hot bands    1726--1732
                Susmita Kar and   
   Ramon Carbó-Dorca and   
            Pratim K. Chattaraj   Fermi accelerator: a new insight from
                                  quantum theory of motion . . . . . . . . 1733--1738
          Nwakamma Ahubelem and   
                Kalpit Shah and   
          Behdad Moghtaderi and   
                Alister J. Page   Formation of benzofuran and
                                  chlorobenzofuran from
                                  1,3-dichloropropene: a quantum chemical
                                  investigation  . . . . . . . . . . . . . 1739--1745
                  Gang Yang and   
                  Chang Zhu and   
                     Lijun Zhou   Stabilization of zwitterionic proline by
                                  DMSO . . . . . . . . . . . . . . . . . . 1746--1752


International Journal of Quantum Chemistry
Volume 116, Number 1, January 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 1 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . ii--vi
                    Feng Xu and   
                  Lei Zhang and   
                Liyun Jiang and   
                   Lifu Bao and   
                       Hao Meng   Quantum tunneling effect in entanglement
                                  dynamics . . . . . . . . . . . . . . . . 7--12
  Luz Ramírez-Montes and   
William López-Pérez and   
Alvaro González-García and   
Rafael González-Hernández   Theoretical prediction of the electronic
                                  and thermodynamic properties of YN--ZrN
                                  solid solutions  . . . . . . . . . . . . 13--20
         Francisco E. Jorge and   
      Amanda Z. de Oliveira and   
                Thiago P. Silva   CAM--B3LYP optical rotations at
                                  different wavelengths: Comparison with
                                  CCSD results . . . . . . . . . . . . . . 21--26
            Du\vsan Dimi\'c and   
              Milena Petkovi\'c   Control of a photoswitching chelator by
                                  metal ions: DFT, NBO, and QTAIM analysis 27--34
               Sibel Ozkaya and   
          Gokcen Birlik Demirel   Chemisorption of thiol-functionalized
                                  metallocene molecules on Si(111)--Ag$
                                  \sqrt {3} \times \sqrt {3} $ surface: a
                                  density functional theory study  . . . . 35--41
                Bao-Lin Zhu and   
             Xian-Yong Pang and   
                 Gui-Chang Wang   Reaction mechanism and Z-selectivity for
                                  chelated Ru-catalyzed AROCM of endic
                                  anhydride and propene: A DFT study . . . 35--41
         Robert J. O'Reilly and   
                    Amir Karton   A dataset of highly accurate homolytic
                                  N\singlebond Br bond dissociation
                                  energies obtained by means of W2 theory  52--60

International Journal of Quantum Chemistry
Volume 116, Number 2, January 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 2 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 61--66
                   Anik Sen and   
            Pavlin D. Mitev and   
            Anders Eriksson and   
              Kersti Hermansson   H-bond and electric field correlations
                                  for water in highly hydrated crystals    67--80
              Akpan N. Ikot and   
              Eno J. Ibanga and   
             Hassan Hassanabadi   Scattering state of the multiparameter
                                  potential with an improved approximation
                                  for the centrifugal term in
                                  $D$-dimensions . . . . . . . . . . . . . 81--87
                 Xiong Ding and   
                Rui-Jun Gou and   
                  Fu-De Ren and   
                     Fa Liu and   
              Shu-Hai Zhang and   
                   Hong-Fei Gao   Molecular dynamics simulation and
                                  density functional theory insight into
                                  the cocrystal explosive of
                                  hexaazaisowurtzitane/nitroguanidine  . . 88--96
                Wenhui Ding and   
                Xueling Lei and   
                 Chuying Ouyang   Coordination of lithium ion with
                                  ethylene carbonate electrolyte solvent:
                                  a computational study  . . . . . . . . . 97--102
           Olga D. Fominykh and   
    Anastasiya V. Sharipova and   
            Marina Yu. Balakina   The choice of appropriate density
                                  functional for the calculation of static
                                  first hyperpolarizability of
                                  azochromophores and stacking dimers  . . 103--112
       Alexandru T. Balaban and   
       Debojit Bhattacharya and   
           Douglas J. Klein and   
                 Yenni P. Ortiz   Energies for cyclic and acyclic
                                  aggregations of adamantane and
                                  diamantane units sharing vertices,
                                  edges, or six-membered rings . . . . . . 113--122
           Hiroto Tachikawa and   
               Hiroshi Kawabata   Direct ab-initio molecular dynamics
                                  study on the radiation effects on
                                  catalytic triad composed of Ser-His-Glu
                                  residues . . . . . . . . . . . . . . . . 123--129

International Journal of Quantum Chemistry
Volume 116, Number 3, February 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 3 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 131--136
   Andrei L. Tchougréeff   Reviews: Several stories from
                                  theoretical chemistry with some Russian
                                  flavor and implications for theorems of
                                  chemistry, vagueness of its concepts,
                                  fuzziness of its definitions, iconicity
                                  of its language, and peculiarities of
                                  its nomenclature . . . . . . . . . . . . 137--160
    Lyudmila N. Shchegoleva and   
            Irina V. Beregovaya   Reviews: Potential energy surface as a
                                  key to understanding the structure and
                                  properties of short-living radical ions
                                  of cyclic organic molecules  . . . . . . 161--173
             Pavel N. D'yachkov   Reviews: Linear augmented cylindrical
                                  wave method for nanotubes electronic
                                  structure  . . . . . . . . . . . . . . . 174--188
       Renat R. Nazmutdinov and   
      Michael D. Bronshtein and   
       Tamara T. Zinkicheva and   
             Dmitrii V. Glukhov   Reviews: Modeling of electron transfer
                                  across electrochemical interfaces:
                                  State-of-the art and challenges for
                                  quantum and computational chemistry  . . 189--201
                S. P. Dolin and   
          T. Yu. Mikhailova and   
         N. N. Breslavskaya and   
                    A. A. Levin   Reviews: On the possibility of
                                  quantum-chemical cluster approach to the
                                  description of structural phase
                                  transition in H-bonded materials on the
                                  example of KDP . . . . . . . . . . . . . 202--210
            I. V. Abarenkov and   
                    M. A. Boyko   Tutorial Reviews: Wave-function-based
                                  embedding potential for ion-covalent
                                  crystals . . . . . . . . . . . . . . . . 211--236
         Andrey A. Astakhov and   
              Adam I. Stash and   
          Vladimir G. Tsirelson   Perspective: Improving approximate
                                  determination of the noninteracting
                                  electronic kinetic energy density from
                                  electron density . . . . . . . . . . . . 237--246
                A. Yu. Zakharov   Exact equation for classical many-body
                                  systems: Passage from dynamics to
                                  equilibrium  . . . . . . . . . . . . . . 247--251

International Journal of Quantum Chemistry
Volume 116, Number 4, February 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 4 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 253--257
          Ruslan M. Minyaev and   
         Andrey G. Starikov and   
             Vladimir I. Minkin   Perspectives: Supermolecular design:
                                  From molecules to solid states . . . . . 259--264
            Andrey M. Tokmachev   Perspectives: Perspectives of geminal
                                  methods for large molecular systems  . . 265--269
            L. G. Bulusheva and   
          O. V. Sedelnikova and   
                  A. V. Okotrub   Reviews: Many-body effects in optical
                                  response of graphene-based structures    270--281
Andrei L. Tchougréeff and   
     Alexander V. Soudackov and   
             Jan van Leusen and   
         Paul Kögerler and   
        Klaus-Dieter Becker and   
            Richard Dronskowski   Reviews: Effective Hamiltonian crystal
                                  field: Present status and applications
                                  to iron compounds  . . . . . . . . . . . 282--294
          Elena N. Golubeva and   
             Oleg I. Gromov and   
       Georgy M. Zhidomirov and   
          Ekaterina M. Zubanova   Reviews: Quantum chemistry of
                                  organocuprates as intermediates of
                                  catalytic and photochemical reactions    295--300
        Nikolai S. Mosyagin and   
      Andrei V. Zaitsevskii and   
       Leonid V. Skripnikov and   
               Anatoly V. Titov   Reviews: Generalized relativistic
                                  effective core potentials for actinides  301--315
            Pavel D'yachkov and   
                  Dmitry Makaev   Ab initio spin-dependent band structures
                                  of carbon nanotubes  . . . . . . . . . . 316--324
           Ivan S. Osmushko and   
           Vitaliy I. Vovna and   
         Sergey A. Tikhonov and   
           Yuriy V. Chizhov and   
              Irina V. Krauklis   Application of DFT for the modeling of
                                  the valence region photoelectron spectra
                                  of boron and $d$-element complexes and
                                  macromolecules . . . . . . . . . . . . . 325--332

International Journal of Quantum Chemistry
Volume 116, Number 5, March 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 5 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 333--337
     Shamoon Ahmad Siddiqui and   
               Ali Al-Hajry and   
                M. S. Al-Assiri   Ab initio investigation of 2,2$ \prime
                                  $-bis(4-trifluoromethylphenyl)-5,5$
                                  \prime $-bithiazole for the design of
                                  efficient organic field-effect
                                  transistors  . . . . . . . . . . . . . . 339--345
         Abdelhamid Soltani and   
      Abdel-Ghani Boudjahem and   
              Mohammed Bettahar   Electronic and magnetic properties of
                                  small Rh$_n$Ca ($ n = 1$--$9$) clusters:
                                  A DFT study  . . . . . . . . . . . . . . 346--356
                 Jing Zhang and   
          Andrew L. Weisman and   
             Patrick Saitta and   
            Richard A. Friesner   Software News & Updates: Efficient
                                  simulation of large materials clusters
                                  using the Jaguar quantum chemistry
                                  program: Parallelization and
                                  wavefunction initialization  . . . . . . 357--368
        Eric A. C. Bushnell and   
                Russell J. Boyd   Identifying similarities and differences
                                  between analogous bisdithiolene and
                                  bisdiselenolene complexes: a
                                  computational study  . . . . . . . . . . 369--376
               M. Sadhukhan and   
               Amlan K. Roy and   
            P. K. Panigrahi and   
                      B. M. Deb   Dynamics of electronic motion in
                                  hydrogen atom under parallel strong
                                  oscillating magnetic field and intense
                                  laser fields . . . . . . . . . . . . . . 377--387
               Kaining Ding and   
                   Lili Wen and   
                  Lintao Xu and   
                 Huadeng Wu and   
                 Yiguang Ye and   
                  Yongfan Zhang   Predicting the electronic and optical
                                  properties of IB metals doped monoclinic
                                  BiVO$_4$: First principle calculations   388--395
                    Nana Ma and   
                  Shujun Li and   
                  Likai Yan and   
               Wenyong Wang and   
               Yongqing Qiu and   
                 Guisheng Zhang   Electronic properties of polyoxometalate
                                  derivatives [(C$_2$B$_9$H$_{11}$)
                                  M'M$_5$O$_{18}$]$^{n-}$ (M' = Ti$^{IV}$,
                                  Mo$^{VI}$, W$^{VI}$; M = Mo$^{VI}$,
                                  W$^{VI}$): Protonation, Electronic
                                  Spectra, and Redox Properties  . . . . . 396--404

International Journal of Quantum Chemistry
Volume 116, Number 6, March 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 6 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 405--409
    Pabitra Narayan Samanta and   
               Kalyan Kumar Das   QM/MM study of the interaction between
                                  zigzag SnC nanotube and small toxic gas
                                  molecules  . . . . . . . . . . . . . . . 411--420
              Run-Ning Zhao and   
                   Rui Chen and   
                     Fan Gu and   
              Yan-Hong Yuan and   
                   Ju-Guang Han   A density functional computational
                                  investigation on electronic properties
                                  of the stable irregular boron fullerenes
                                  with 20--56 atoms  . . . . . . . . . . . 421--427
            Ciann-Dong Yang and   
                  Chia-Hung Wei   Synthesizing quantum probability by a
                                  single chaotic complex-valued trajectory 428--437
                     Xu Gao and   
               Li-Juan Zhao and   
                  Dong-Lai Wang   Theoretical study on monometallic
                                  cyanide cluster fullerenes YCN@C$_{72}$  438--443
              Sevgi \cSahin and   
              Erdi A. Bleda and   
                Zikri Altun and   
                   Carl Trindle   Computational characterization of
                                  isomeric C$_4$H$_2$O systems:
                                  Thermochemistry, vibrational
                                  frequencies, and optical spectra for
                                  butatrienone, ethynyl ketene,
                                  butadiynol, and triafulvenone  . . . . . 444--451
              Mohammad Noh Daud   Full-dimensional quantum molecular
                                  dynamics calculations of the
                                  rovibrationally mediated X 1A$ \prime $
                                  2 1A$^{\prime \prime }$ transition of
                                  nitrous oxide  . . . . . . . . . . . . . 452--468
      Andreas K. Theophilou and   
             Vitaly N. Glushkov   Subspace effective potential theory for
                                  configuration interaction  . . . . . . . 469--475
                 Ping-An He and   
                  Suning Xu and   
                     Qi Dai and   
                      Yuhua Yao   A generalization of CGR representation
                                  for analyzing and comparing protein
                                  sequences  . . . . . . . . . . . . . . . 476--482

International Journal of Quantum Chemistry
Volume 116, Number 7, April 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 7 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 483--488
Diana Radikovna Diniakhmetova and   
Anna Konstantinovna Friesen and   
     Sergey Viktorovich Kolesov   Quantum chemical modeling of the
                                  addition reactions of
                                  $1$-$n$-phenylpropyl radicals to
                                  C$_{60}$ fullerene . . . . . . . . . . . 489--496
  Josimar Fernando da Silva and   
Fabrício Ramos Silva and   
               Elso Drigo Filho   The effect of confinement on the
                                  electronic energy and polarizability of
                                  a hydrogen molecular ion . . . . . . . . 497--503
               Hiroo Nozaki and   
          Kazuhide Ichikawa and   
              Akitomo Tachibana   Theoretical study of atoms by the
                                  electronic kinetic energy density and
                                  stress tensor density  . . . . . . . . . 504--514
               Guohua Zhang and   
                   Yun Chen and   
                  Weiyu Xie and   
                   Fang Liu and   
                  Chuntian Chen   Density functional theory study on the
                                  possibility of Si-, Ge-, and Sn-doped
                                  carbon nanotubes as efficient support
                                  materials for platinum . . . . . . . . . 515--523
   Ambrish Kumar Srivastava and   
                   Neeraj Misra   Structures and basicity of Li$_N$OH ($ N
                                  = 1$--$5$) species . . . . . . . . . . . 524--528
          Mehdi D. Esrafili and   
       Fariba Mohammadian-Sabet   Homonuclear chalcogen-chalcogen bond
                                  interactions in complexes pairing YO$_3$
                                  and YHX molecules (Y = S, Se; X = H, Cl,
                                  Br, CCH, NC, OH, OCH$_3$): Influence of
                                  substitution and cooperativity . . . . . 529--536
              Krishna K. Pandey   Theoretical insights into the relative
                                  bonding of normal and abnormal
                                  $N$-heterocyclic carbenes in [PdCl$_2$
                                  (NHC$^R$)$_2$] and [PdCl$_2$
                                  (NHC$^R$)(aNHC$^R$)] (R = H, Ph, Mes)    537--546
    Selvarengan Paranthaman and   
                 Jiwon Moon and   
               Kiryong Hong and   
                Jeongho Kim and   
               Dong Eon Kim and   
               Joonghan Kim and   
                    Tae Kyu Kim   Reactivity of molecular oxygen with
                                  aluminum clusters: Density functional
                                  and Ab Initio molecular dynamics
                                  simulation study . . . . . . . . . . . . 547--554

International Journal of Quantum Chemistry
Volume 116, Number 8, April 15, 2016

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                      Anonymous   Cover Image, Volume 116, Issue 8 . . . . ii--ii
                      Anonymous   Issue information  . . . . . . . . . . . 555--560
               Jin Yong Lee and   
                   Yousung Jung   Editorial: Theoretical chemistry in
                                  Korea: Professor Yoon Sup Lee and the
                                  early stages of theoretical chemistry in
                                  Korea  . . . . . . . . . . . . . . . . . 561--562
                Jaehoon Kim and   
                   Yousung Jung   Perspectives: A perspective on the
                                  density matrix purification for linear
                                  scaling electronic structure
                                  calculations . . . . . . . . . . . . . . 563--568
             Roberta Poloni and   
                      Jihan Kim   Perspectives: Thermodynamics of gas
                                  adsorption in MOFs using Ab Initio
                                  calculations . . . . . . . . . . . . . . 569--572
             Young Min Rhee and   
                   Jae Woo Park   Perspectives: Interpolation for
                                  molecular dynamics simulations: from
                                  ions in gas phase to proteins in
                                  solution . . . . . . . . . . . . . . . . 573--577
                Daeheum Cho and   
             Kyoung Chul Ko and   
                   Jin Yong Lee   Reviews: Quantum chemical approaches for
                                  controlling and evaluating
                                  intramolecular magnetic interactions in
                                  organic diradicals . . . . . . . . . . . 578--597
                  Minho Kim and   
               Won June Kim and   
               Eok Kyun Lee and   
 Sébastien Leb\`egue and   
                   Hyungjun Kim   Reviews: Recent development of
                                  atom-pairwise van der Waals corrections
                                  for density functional theory: From
                                  molecules to solids  . . . . . . . . . . 598--607
                Bo Y. Chang and   
            Ignacio R. Sola and   
                   Seokmin Shin   Reviews: Molecular events in the light
                                  of strong fields: a light-induced
                                  potential scenario . . . . . . . . . . . 608--621
     Zahra Aliakbar Tehrani and   
                   Kwang S. Kim   Reviews: Functional molecules and
                                  materials by $ \pi $-interaction based
                                  quantum theoretical design . . . . . . . 622--633
               Kyoung Koo Baeck   Tutorial Reviews: Basics of the
                                  time-dependent wave-packet propagation
                                  for photodissociations of polyatomic
                                  systems  . . . . . . . . . . . . . . . . 634--643
               Sungwoo Kang and   
                Seongok Ryu and   
              Sunghwan Choi and   
                Jaewook Kim and   
              Kwangwoo Hong and   
                   Woo Youn Kim   Software News & Updates: Update to
                                  ACE-molecule: Projector augmented wave
                                  method on Lagrange-sinc basis set  . . . 644--650
                   Dongwook Kim   A theoretical understanding of the
                                  energy difference between singlet and
                                  triplet states of oligoacene molecules   651--655

International Journal of Quantum Chemistry
Volume 116, Number 9, May 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 9 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 657--662
      Francisco J. Melendez and   
  J. Sergio Durand-Niconoff and   
Miguel A. Domínguez-Ortiz and   
Oscar García-Barradas and   
         Norma A. Caballero and   
        Enrique González   Theoretical study of global and local
                                  reactivities of coumarin and its
                                  hydroxylated derivatives . . . . . . . . 663--669
         Dipankar Sutradhar and   
            Asit K. Chandra and   
Thér\`ese Zeegers-Huyskens   Theoretical study of the interaction of
                                  fluorinated dimethyl ethers and the ClF
                                  and HF molecules. Comparison between
                                  halogen and hydrogen bonds . . . . . . . 670--680
                 Jay Eifler and   
             Rudi Podgornik and   
        Nicole F. Steinmetz and   
            Roger H. French and   
        V. Adrian Parsegian and   
                  Wai-Yim Ching   Charge distribution and hydrogen bonding
                                  of a collagen $ \alpha_2 $ -chain in
                                  vacuum, hydrated, neutral, and charged
                                  structural models  . . . . . . . . . . . 681--691
               Junfeng Zhao and   
                 Xiaoli Sun and   
                 Xuri Huang and   
                       Jilai Li   Reaction mechanisms of methanol
                                  oxidation by Fe$^{IV}$O biomimetic
                                  complex  . . . . . . . . . . . . . . . . 692--701
          Berkay Sütay and   
             Mine Yurtsever and   
                Ersin Yurtsever   A post-HF study on the halogen bonding
                                  interaction of pyrene with diatomic
                                  halogen molecules  . . . . . . . . . . . 702--709
                   Fang Liu and   
                   Likai Du and   
               Dongju Zhang and   
                        Jun Gao   Performance of density functional theory
                                  on the anisotropic halogen\dottedbond
                                  halogen interactions and potential
                                  energy surface: Problems and possible
                                  solutions  . . . . . . . . . . . . . . . 710--717
           Fabio E. Penotti and   
                David L. Cooper   Combining rival $ \pi $-space
                                  descriptions of O$_3$ and of SO$_2$  . . 718--730

International Journal of Quantum Chemistry
Volume 116, Number 10, May 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 10  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 731--736
                      Anonymous   Cover Image, Volume 116, Issue 10  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 731--736
         Benjamin G. Levine and   
             Sergey A. Varganov   Editorial: Special issue on excited
                                  states in complex systems  . . . . . . . 737--738
       Makenzie R. Provorse and   
            Christine M. Isborn   Tutorial Reviews: Electron dynamics with
                                  real-time time-dependent density
                                  functional theory  . . . . . . . . . . . 739--749
        Aleksandr O. Lykhin and   
          Danil S. Kaliakin and   
             Gwen E. dePolo and   
       Alexander A. Kuzubov and   
             Sergey A. Varganov   Tutorial Reviews: Nonadiabatic
                                  transition state theory: Application to
                                  intersystem crossings in the active
                                  sites of metal-sulfur proteins . . . . . 750--761
             Mario Barbatti and   
                     Kakali Sen   Effects of different initial condition
                                  samplings on photodynamics and spectrum
                                  of pyrrole . . . . . . . . . . . . . . . 762--771
              Peter Elliott and   
                Neepa T. Maitra   Density-matrix propagation driven by
                                  semiclassical correlation  . . . . . . . 772--783
          Romit Chakraborty and   
             David A. Mazziotti   Role of the generalized Pauli
                                  constraints in the quantum chemistry of
                                  excited states . . . . . . . . . . . . . 784--790
          Christopher South and   
         George Schoendorff and   
               Angela K. Wilson   Dissociation energy and electronic
                                  structure of the low valent lanthanide
                                  compound NdF$^+$ . . . . . . . . . . . . 791--794

International Journal of Quantum Chemistry
Volume 116, Number 11, June 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 11  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 795--800
                 Á. Nagy   Editorial: Advances in DFT . . . . . . . 801--801
                       Mel Levy   Perspective: Mathematical thoughts in
                                  DFT  . . . . . . . . . . . . . . . . . . 802--804
                   M. Piris and   
                    N. H. March   Review: Chemical and ionization
                                  potentials: Relation via the Pauli
                                  potential and NOF theory . . . . . . . . 805--818
                      Li Li and   
             John C. Snyder and   
     Isabelle M. Pelaschier and   
              Jessica Huang and   
        Uma-Naresh Niranjan and   
                Paul Duncan and   
              Matthias Rupp and   
   Klaus-Robert Müller and   
                   Kieron Burke   Tutorial Reviews: Understanding
                                  machine-learned density functionals  . . 819--833
            Ann E. Mattsson and   
                  John M. Wills   Tutorial Reviews: Density functional
                                  theory for $d$- and $f$-electron
                                  materials and compounds  . . . . . . . . 834--846
             John P. Perdew and   
                Jianwei Sun and   
          Richard M. Martin and   
                 Bernard Delley   Tutorial Reviews: Semilocal density
                                  functionals and constraint satisfaction  847--851
    Rogelio Cuevas-Saavedra and   
          David C. Thompson and   
                  Paul W. Ayers   Alternative Ornstein--Zernike models
                                  from the homogeneous electron liquid for
                                  density functional theory calculations   852--861
              Ágnes Nagy   Euler equation for descriptors of the
                                  spherically symmetric Coulomb systems    862--866
                 Eberhard Engel   Relevance of semi-core-valence
                                  interaction for exact exchange
                                  calculations for group IVA, IIIA--VA,
                                  and IIB--VIA semiconductors  . . . . . . 867--879
             Ewa Pastorczak and   
               Katarzyna Pernal   A road to a multiconfigurational
                                  ensemble density functional theory
                                  without ghost interactions . . . . . . . 880--889

International Journal of Quantum Chemistry
Volume 116, Number 12, June 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 12  . . . i--i
                      Anonymous   Cover Image, Volume 116, Issue 12  . . . ii--ii
                      Anonymous   Issue information  . . . . . . . . . . . 891--896
      Mohamed S. Abdelmonem and   
            Afaf Abdel-Hady and   
                Ibraheem Nasser   Dealing with the shifted and inverted
                                  Tietz--Hua oscillator potential using
                                  the $J$-matrix method  . . . . . . . . . 897--907
                     Rui Li and   
                   Haibo Li and   
                     Jifeng Liu   First principles study of O$_2$
                                  dissociation on Pt(111) surface:
                                  Stepwise mechanism . . . . . . . . . . . 908--914
                     G. R. Khan   Exact solution of multidimensional
                                  hyper-radial Schrödinger equation for
                                  many-electron quantum systems  . . . . . 915--919
            Masahiro Fukuda and   
                  Kota Soga and   
              Masato Senami and   
              Akitomo Tachibana   Local physical quantities for spin based
                                  on the relativistic quantum field theory
                                  in molecular systems . . . . . . . . . . 920--931
            Masahiro Fukuda and   
                Kento Naito and   
          Kazuhide Ichikawa and   
              Akitomo Tachibana   Computational method for the retarded
                                  potential in the real-time simulation of
                                  quantum electrodynamics  . . . . . . . . 932--938
                    Hu Zhou and   
              Xianlang Chen and   
                   Jianguo Wang   CO oxidation over supported Pt clusters
                                  at different CO coverage . . . . . . . . 939--944
              Matthew Ellis and   
                   Karen Downey   Density functional analysis of group 10
                                  organometallic diphosphinito complexes
                                  for catalytic formation of C\singlebond
                                  P bonds  . . . . . . . . . . . . . . . . 945--952
                   Amlan K. Roy   Critical parameters and spherical
                                  confinement of H atom in screened
                                  Coulomb potential  . . . . . . . . . . . 953--960
           Marina Hashimoto and   
         Takayoshi Ishimoto and   
         Masanori Tachikawa and   
                   Taro Udagawa   Analysis of exponent values of
                                  Gaussian-type functions on quantum
                                  protons and deuterons in charged or
                                  polarized systems  . . . . . . . . . . . 961--970
                    Wenjian Liu   Erratum: Effective quantum
                                  electrodynamics Hamiltonians: a tutorial
                                  review . . . . . . . . . . . . . . . . . 971--971

International Journal of Quantum Chemistry
Volume 116, Number 13, July 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 13  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 973--978
              Jacob R. Boes and   
    Mitchell C. Groenenboom and   
              John A. Keith and   
                John R. Kitchin   Neural network and ReaxFF comparison for
                                  Au properties  . . . . . . . . . . . . . 979--987
  Jesús Muñiz and   
             Roger Castillo and   
      José B. Robles and   
               Enrique Sansores   Density functional theory study of the
                                  reactivity and electronic structure of
                                  the transesterification of triacetin in
                                  biodiesel production via a sulfated
                                  zirconia heterogeneous catalysis . . . . 988--999
             Guo-Xiang Chen and   
               Dou-Dou Wang and   
               Jun-Qing Wen and   
                A-Ping Yang and   
                 Jian-Min Zhang   Structural, electronic, and magnetic
                                  properties of 3$d$ transition metal
                                  doped GaN nanosheet: a first-principles
                                  study  . . . . . . . . . . . . . . . . . 1000--1005
    Alvaro Posada-Amarillas and   
   Rafael Pacheco-Contreras and   
       Sharity Morales-Meza and   
              Mario Sanchez and   
        J. Christian Schön   Computational studies of stable
                                  hexanuclear Cu$_l$ Ag$_m$ Au$_n$ ($ l +
                                  m + n = 6$; $ l, m, n > 0$) clusters  . . 1006--1015
                  Sudip Pan and   
               Ranajit Saha and   
                Anand Kumar and   
             Ashutosh Gupta and   
             Gabriel Merino and   
            Pratim K. Chattaraj   A noble interaction: an assessment of
                                  noble gas binding ability of metal
                                  oxides (metal = Cu, Ag, Au)  . . . . . . 1016--1024
                  Yuning Xu and   
                  Tianlv Xu and   
                Dong Jiajun and   
             Steven R. Kirk and   
               Samantha Jenkins   A QTAIM and stress tensor perspective of
                                  large-amplitude motions of the
                                  tetrasulfur tetranitride S$_4$N$_4$
                                  molecular graph  . . . . . . . . . . . . 1025--1039
Luká\vs Bu\vcinský and   
            Michal Mal\vcek and   
           Stanislav Biskupi\vc   Additivity in Kramers pairs symmetry:
                                  Multiplets with up to four unpaired
                                  electrons  . . . . . . . . . . . . . . . 1040--1048
    Albert P. Bartók and   
     Gábor Csányi   Erratum: Gaussian approximation
                                  potentials: a brief tutorial
                                  introduction . . . . . . . . . . . . . . 1049--1049

International Journal of Quantum Chemistry
Volume 116, Number 14, July 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 14  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1051--1056
                        Feng Xu   Quantum tunneling in a periodically
                                  driven double well system: Entangled
                                  trajectory molecular dynamics method . . 1057--1063
           Nail R. Khafizov and   
         Timur I. Madzhidov and   
             Oleg N. Kadkin and   
                 Rui Tamura and   
                Igor S. Antipin   Quantum chemical calculation of exchange
                                  interactions in supramolecularly
                                  arranged N, N$^\prime
                                  $-dioxy-2,6-diazaadamantane organic
                                  biradical  . . . . . . . . . . . . . . . 1064--1070
              Joshua Barrow and   
               Ken Caviness and   
              Ray Hefferlin and   
                     Devin Nash   Periodic trends in constants of
                                  triatomic molecules  . . . . . . . . . . 1071--1083
Angelika Baranowska-\L\kaczkowska   Efficient polarized basis sets for
                                  evaluation of static and dynamic
                                  molecular electric properties  . . . . . 1084--1089
                Weihua Wang and   
                  Zheng Sun and   
              Lingpeng Meng and   
                     Xiaoyan Li   Intriguing E\dottedbond E' bonding in
                                  [Nap(EPh)(E'Ph)]$^{\bullet +}$ (E, E' =
                                  O, S, Se, Te)  . . . . . . . . . . . . . 1090--1096
           Thomas Markovich and   
             Samuel M. Blau and   
           Jacob N. Sanders and   
       Alán Aspuru-Guzik   Benchmarking compressed sensing,
                                  super-resolution, and filter
                                  diagonalization  . . . . . . . . . . . . 1097--1106
       Krishnan Balasubramanian   Quantum chemical insights into
                                  Alzheimer's disease: Curcumin's
                                  chelation with Cu(II), Zn(II), and
                                  Pd(II) as a mechanism for its prevention 1107--1119
            Emanuele Coccia and   
            Bastien Mussard and   
               Marie Labeye and   
Jérémie Caillat and   
           Richard Ta\"\ieb and   
            Julien Toulouse and   
                 Eleonora Luppi   Gaussian continuum basis functions for
                                  calculating high-harmonic generation
                                  spectra  . . . . . . . . . . . . . . . . 1120--1131

International Journal of Quantum Chemistry
Volume 116, Number 15, August 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 15  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1133--1137
    Charlotte Brückner and   
            Christof Walter and   
                   Bernd Engels   Theoretical investigation of the
                                  interactions between the $ \pi $-systems
                                  of molecular organic semiconductors and
                                  an analysis of the contributions of
                                  repulsion and electrostatics . . . . . . 1138--1152
              Terence Musho and   
               Jiangtian Li and   
                   Nianqiang Wu   Thermodynamics of the oxygen evolution
                                  electrocatalysis in a functionalized
                                  UiO-66 metal-organic frameworks  . . . . 1153--1159
         Pouya Partovi-Azar and   
              Matthias Berg and   
               Simone Sanna and   
           Thomas D. Kühne   Improved parameterization of the quantum
                                  harmonic oscillator model based on
                                  localized Wannier functions to describe
                                  van der Waals interactions in density
                                  functional theory  . . . . . . . . . . . 1160--1165
                    Feng Yu and   
                   Ling-Xiao Fu   Comparison of one-parameter and linearly
                                  scaled one-parameter double-hybrid
                                  density functionals for noncovalent
                                  interactions . . . . . . . . . . . . . . 1166--1172
            Mojtaba Alipour and   
             Parisa Fallahzadeh   Order of stabilities in water
                                  nanoclusters: Insight from some recent
                                  double-hybrid functionals  . . . . . . . 1173--1178
      Farsheed Shahbazi-Raz and   
              Maryam Adineh and   
              Nasser Safari and   
                 Mansour Zahedi   Theoretical calculation and prediction
                                  for experimental design to obtain spin
                                  crossover complexes  . . . . . . . . . . 1179--1186
                    Kati Finzel   About the difference between density
                                  functionals defined by energy criterion
                                  and density functionals defined by
                                  density criterion: Exchange functionals  1187--1189

International Journal of Quantum Chemistry
Volume 116, Number 16, August 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 16  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1191--1195
        Okuma Emile Kasende and   
   Vincent de Paul N. Nziko and   
                 Steve Scheiner   H-bonding and stacking interactions
                                  between chloroquine and temozolomide . . 1196--1204
          Tomotaka Kunisada and   
           Hiroshi Ushiyama and   
               Koichi Yamashita   A new implementation of ab initio
                                  Ehrenfest dynamics using electronic
                                  configuration basis: Exact formulation
                                  with molecular orbital connection and
                                  effective propagation scheme with
                                  locally quasi-diabatic representation    1205--1213
              Giorgina Corongiu   Unexpected properties of
                                  non-autoionizing doubly excited states
                                  of the H$_2$ molecule  . . . . . . . . . 1214--1223
                Susmita Kar and   
         Pratim Kumar Chattaraj   Solution of the ``Classical'' Schrödinger
                                  equation for a driven symmetric triple
                                  well: a comparison with its classical
                                  counterpart  . . . . . . . . . . . . . . 1224--1243
                    Xing Yu and   
                Hongrui Zhu and   
                        Yi Zeng   A DFT study of Lp $ \cdots $ $ \pi
                                  $/halogen bond competition in complexes
                                  of perhalogenated alkenes with
                                  oxygen/nitrogen containing simple
                                  molecules  . . . . . . . . . . . . . . . 1244--1253
          Mehdi D. Esrafili and   
         Soheila Asadollahi and   
                 Mahshad Vakili   Investigation of substituent effects in
                                  aerogen-bonding interaction between
                                  ZO$_3$ (Z = Kr, Xe) and nitrogen bases   1254--1260
                    Kati Finzel   Approximating the Pauli potential in
                                  bound Coulomb systems  . . . . . . . . . 1261--1266
                  L. Bonnet and   
                    J.-C. Rayez   Comment: Comment on ``Dynamical
                                  derivation of Eyring equation and the
                                  second-order kinetic law'' [Int. J.
                                  Quantum Chem. 2010, 110, 2355] . . . . . 1267--1267

International Journal of Quantum Chemistry
Volume 116, Number 17, September 05, 2016

                      Anonymous   Cover Image, Volume 116, Issue 17  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1269--1273
                    Lun Luo and   
               Xiaohui Kang and   
               Guangli Zhou and   
                    Si Chen and   
                    Gen Luo and   
                Jingping Qu and   
                         Yi Luo   Mechanistic insights into regioselective
                                  polymerization of 1,3-Dienes catalyzed
                                  by a bipyridine-ligated iron complex: a
                                  DFT study  . . . . . . . . . . . . . . . 1274--1280
             Giovanni Ghigo and   
           Andrea Maranzana and   
               Glauco Tonachini   Tuning of the electronic properties of
                                  H-passivated armchair graphene
                                  nanoribbons by mild border oxidation:
                                  Theoretical study on periodic models . . 1281--1284
            Patrick Chaquin and   
                 Yves Canac and   
          Christine Lepetit and   
            Davit Zargarian and   
                   Remi Chauvin   Estimating local bonding/antibonding
                                  character of canonical molecular
                                  orbitals from their energy derivatives.
                                  The case of coordinating lone pair
                                  orbitals . . . . . . . . . . . . . . . . 1285--1295
                     Na Hou and   
               Yuan-Yuan Wu and   
                   Jia-Yuan Liu   Theoretical studies on structures and
                                  nonlinear optical properties of alkali
                                  doped electrides B$_{12}$N$_{12}$--M (M
                                  = Li, Na, K) . . . . . . . . . . . . . . 1296--1302
       Victor García and   
             David Zorrilla and   
Jesús Sánchez-Márquez and   
Manuel Fernández-Núñez   Simplified Box Orbitals (SBO) for H to
                                  Ar atoms: Exact expressions, SBO-3G
                                  approximations, and relations with the
                                  ZDO approximation  . . . . . . . . . . . 1303--1312
          Edison X. Salazar and   
         Pedro F. Guarderas and   
   Eduardo V. Ludeña and   
        Mauricio H. Cornejo and   
           Valentin V. Karasiev   Study of some simple approximations to
                                  the non-interacting kinetic energy
                                  functional . . . . . . . . . . . . . . . 1313--1321

International Journal of Quantum Chemistry
Volume 116, Number 18, September 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 18  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1323--1327
                 Libor Veis and   
    Jakub Vi\vs\vnák and   
          Hiroaki Nishizawa and   
               Hiromi Nakai and   
          Ji\vrí Pittner   Quantum chemistry beyond
                                  Born--Oppenheimer approximation on a
                                  quantum computer: a simulated phase
                                  estimation study . . . . . . . . . . . . 1328--1336
                Kati Finzel and   
             Joel Davidsson and   
              Igor A. Abrikosov   Energy-surfaces from the upper bound of
                                  the Pauli kinetic energy . . . . . . . . 1337--1341
                  Jin-Yu Lv and   
                Yuan-Ru Guo and   
                Dong-Mei Su and   
            Ming-Jing Zhang and   
                 Qing-Jiang Pan   Thiocyanate-free ruthenium(II)
                                  tetrabenzoporphyrin sensitizers for
                                  photoelectrochemical cell: a DFT/TD-DFT
                                  probe for stability of axial donor
                                  ligands  . . . . . . . . . . . . . . . . 1342--1349
                 Xinying Li and   
                     Junxia Cai   Electron density properties and
                                  metallophilic interactions of gold
                                  halides AuX$_2$ and Au$_2$X (X = F--I):
                                  Ab Initio calculations . . . . . . . . . 1350--1357
           Vitaliy V. Koval and   
          Ruslan M. Minyaev and   
             Vladimir I. Minkin   Geometric and electronic structures of
                                  silicon fluorides SiF$_n^{(n - 4)-}$
                                  ($n$ = 4--6) and potential energy
                                  surfaces for dissociation reactions
                                  SiF$_5$--SiF$_4$ + F$^-$ and
                                  SiF$_6^{2-}$ $ \to $ SiF$_5^-$ + F$^-$   1358--1361
               Sheenu Abbat and   
             Prasad V. Bharatam   Electronic structure and conformational
                                  analysis of P218: an antimalarial drug
                                  candidate  . . . . . . . . . . . . . . . 1362--1369
             Grzegorz Mazur and   
            Marcin Makowski and   
            Roman \Lazarski and   
      Rados\law W\lodarczyk and   
             Ewa Czajkowska and   
              Micha\l Glanowski   Software News & Updates: Automatic code
                                  generation for quantum chemistry
                                  applications . . . . . . . . . . . . . . 1370--1381

International Journal of Quantum Chemistry
Volume 116, Number 19, October 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 19  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1383--1387
Martín Regueiro-Figueroa and   
 David Esteban-Gómez and   
      Rosa Pujales-Paradela and   
Laura Caneda-Martínez and   
      Andrés de Blas and   
         Carlos Platas-Iglesias   Water exchange rates and mechanisms in
                                  tetrahedral [Be(H$_2$ O)$_4$]$^{2+}$ and
                                  [Li(H$_2$ O)$_4$]$^+$ complexes using
                                  DFT methods and cluster-continuum models 1388--1396
               Jaechang Lim and   
              Sunghwan Choi and   
               Sungwoo Kang and   
                Jaewook Kim and   
              Kwangwoo Hong and   
                   Woo Youn Kim   Improvement of initial guess via
                                  grid-cutting for efficient grid-based
                                  density functional calculations  . . . . 1397--1403
            Yu. Yu. Rusakov and   
          Irina L. Rusakova and   
              Leonid B. Krivdin   On the HALA effect in the NMR carbon
                                  shielding constants of the compounds
                                  containing heavy $p$-elements  . . . . . 1404--1412
                      Pooja and   
                   R. Kumar and   
                   G. Kumar and   
                   R. Kumar and   
                     Anil Kumar   Quantum information entropy of Eckart
                                  potential  . . . . . . . . . . . . . . . 1413--1418
               Yana Tsoneva and   
                Alia Tadjer and   
                  Tzonka Mineva   NMR characterization of dilauroyl
                                  phosphatidylcholine in adsorbed
                                  monolayers at fluid interfaces studied
                                  by multiscale computations . . . . . . . 1419--1426
               Hong-Dal Kim and   
                Hyun-Il Seo and   
             Hui-Seong Song and   
                 Seung-Joon Kim   Theoretical investigation of the
                                  structures and spectroscopic properties
                                  of (H$_2$O$_4$)$_n$ ($n$ = 1--4)
                                  clusters . . . . . . . . . . . . . . . . 1427--1436

International Journal of Quantum Chemistry
Volume 116, Number 20, October 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 20  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1437--1441
         Alessandro Stroppa and   
               Paolo Barone and   
          Domenico Di Sante and   
                Mario Cuoco and   
             Silvia Picozzi and   
             Myung-Hwan Whangbo   Tutorial Review: Analogies between
                                  Jahn--Teller and Rashba spin physics . . 1442--1450
              Andrew Mahler and   
            Benjamin G. Janesko   Revisiting alternative pathways in the
                                  Fischer--Tropsch process: Accurate
                                  density functional theory calculations
                                  on ``magic'' Ru$_{12}$ clusters  . . . . 1451--1458
          Maria V. Makarova and   
          Sergey G. Semenov and   
                Olga A. Guskova   Computational study of structure,
                                  electronic, and microscopic charge
                                  transport properties of small conjugated
                                  diketopyrrolopyrrole-thiophene molecules 1459--1466
    Pabitra Narayan Samanta and   
               Kalyan Kumar Das   Comparative QM/MM studies of H$_2$
                                  adsorption on lithium doped single
                                  walled armchair and zigzag nanotubes:
                                  SiCNT, GeCNT, and SnCNT  . . . . . . . . 1467--1476
           Saeedeh Tashakor and   
       Mohammad R. Noorbala and   
               Mansoor Namazian   F$_2$ dimer: Improved intermolecular
                                  potential energy surface using ab initio
                                  calculations . . . . . . . . . . . . . . 1477--1485
         Aleksandar Staykov and   
            Durgesh Derekar and   
               Keisuke Yamamura   Oxygen dissociation on palladium and
                                  gold core/shell nanoparticles  . . . . . 1486--1492

International Journal of Quantum Chemistry
Volume 116, Number 21, November 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 21  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1493--1498
                Vincenzo Barone   Editorial: Theoretical and computational
                                  chemistry in Italy . . . . . . . . . . . 1499--1500
Ana B. Muñoz-García and   
                 Michele Pavone   Perspective: From oxide to proton
                                  conduction: a quantum-chemical
                                  perspective on the versatility of
                                  Sr$_2$Fe$_{1.5}$Mo$_{0.5}$O$_{6 - \delta
                                  }$-based materials . . . . . . . . . . . 1501--1506
                 Emilia Sicilia   Perspective: Computation modeling as a
                                  tool for the exploration of complex
                                  multistep reaction cycles in homogeneous
                                  catalysis. Some selected examples in the
                                  framework of the use of hydrogen as a
                                  fuel of the future . . . . . . . . . . . 1507--1512
             Cristina Puzzarini   Perspective: Accurate molecular
                                  structures of small- and medium-sized
                                  molecules  . . . . . . . . . . . . . . . 1513--1519
                 Alfonso Pedone   Reviews: Recent advances in solid-state
                                  NMR computational spectroscopy: the case
                                  of alumino-silicate glasses  . . . . . . 1520--1531
                Chiara Cappelli   Reviews: Integrated QM/polarizable
                                  MM/continuum approaches to model
                                  chiroptical properties of strongly
                                  interacting solute--solvent systems  . . 1532--1542
              Julien Bloino and   
            Alberto Baiardi and   
           Ma\lgorzata Biczysko   Tutorial Reviews: Aiming at an accurate
                                  prediction of vibrational and electronic
                                  spectra for medium-to-large molecules:
                                  an overview  . . . . . . . . . . . . . . 1543--1574
            Matteo Bonfanti and   
               Rocco Martinazzo   Tutorial Reviews: Classical and quantum
                                  dynamics at surfaces: Basic concepts
                                  from simple models . . . . . . . . . . . 1575--1602
             Oscar Baseggio and   
           Martina De Vetta and   
          Giovanna Fronzoni and   
               Mauro Stener and   
          Alessandro Fortunelli   Software News & Updates: A new
                                  time-dependent density-functional method
                                  for molecular plasmonics: Formalism,
                                  implementation, and the Au$_{144}$
                                  (SH)$_{60}$ case study . . . . . . . . . 1603--1611

International Journal of Quantum Chemistry
Volume 116, Number 22, November 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 22  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1613--1617
            Dimitrios Skouteris   Perspective: Time-dependent calculations
                                  on systems of chemical interest:
                                  Dynamical and kinetic approaches . . . . 1618--1622
             Gianluca Fazio and   
              Lara Ferrighi and   
            Daniele Perilli and   
          Cristiana Di Valentin   Reviews: Computational electrochemistry
                                  of doped graphene as electrocatalytic
                                  material in fuel cells . . . . . . . . . 1623--1640
           Fabio Della Sala and   
            Eduardo Fabiano and   
           Lucian A. Constantin   Reviews: Kinetic-energy-density
                                  dependent semilocal exchange-correlation
                                  functionals  . . . . . . . . . . . . . . 1641--1694
           Maurizio Bruschi and   
          Raffaella Breglia and   
          Federica Arrigoni and   
         Piercarlo Fantucci and   
                  Luca De Gioia   Reviews: Computational approaches to the
                                  prediction of the redox potentials of
                                  iron and copper bioinorganic systems . . 1695--1705
             Mirco Zerbetto and   
              Antonino Polimeno   Tutorial Review: Multiscale modeling for
                                  interpreting nuclear magnetic resonance
                                  relaxation in flexible molecules . . . . 1706--1722
             Sara Del Galdo and   
         Massimiliano Aschi and   
                  Andrea Amadei   In silico characterization of
                                  bimolecular electron transfer reactions:
                                  the ferrocene--ferrocenium reaction as a
                                  test case  . . . . . . . . . . . . . . . 1723--1730
           Andrea Salvadori and   
         Gianluca Del Frate and   
              Marco Pagliai and   
           Giordano Mancini and   
                Vincenzo Barone   Software News & Updates: Immersive
                                  virtual reality in computational
                                  chemistry: Applications to the analysis
                                  of QM and MM data  . . . . . . . . . . . 1731--1746

International Journal of Quantum Chemistry
Volume 116, Number 23, December 5, 2016

                      Anonymous   Cover Image, Volume 116, Issue 23  . . . i--i
                      Anonymous   Cover Image, Volume 116, Issue 23  . . . ii--ii
                      Anonymous   Issue information  . . . . . . . . . . . 1747--1751
                 Chia-Chun Chou   Quantum-classical transition equation
                                  with complex trajectories  . . . . . . . 1752--1762
         Charlotta Bengtson and   
            Michael Stenrup and   
             Erik Sjöqvist   Quantum nonlocality in the excitation
                                  energy transfer in the
                                  Fenna--Matthews--Olson complex . . . . . 1763--1771
                  J. P. Coe and   
                 M. J. Paterson   Open-shell systems investigated with
                                  Monte Carlo configuration interaction    1772--1782
             Arshad Mehmood and   
            Benjamin G. Janesko   The electron delocalization range in
                                  stretched bonds  . . . . . . . . . . . . 1783--1795
           Parnian Ferdowsi and   
                 Javad Mokhtari   Theoretical study of metal-free organic
                                  dyes based on different configurations
                                  for efficient dye-sensitized solar cells 1796--1801
            Jayanta K. Saha and   
     Sukhamoy Bhattacharyya and   
             Tapan K. Mukherjee   Ritz variational calculation for the
                                  singly excited states of compressed
                                  two-electron atoms . . . . . . . . . . . 1802--1813
        Vladimir A. Mandelshtam   Letters to the Editor: Comment on
                                  ``Benchmarking compressed sensing,
                                  super-resolution, and filter
                                  diagonalization'' (Int. J. Quantum Chem.
                                  2016, \bf 116, 1097) . . . . . . . . . . 1814--1817
           Thomas Markovich and   
             Samuel M. Blau and   
           Jacob N. Sanders and   
       Alán Aspuru-Guzik   Letters to the Editor: Response to:
                                  ``Comment on benchmarking compressed
                                  sensing, super-resolution, and filter
                                  diagonalization''  . . . . . . . . . . . 1818--1821

International Journal of Quantum Chemistry
Volume 116, Number 24, December 15, 2016

                      Anonymous   Cover Image, Volume 116, Issue 24  . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 1823--1828
                  Maolin Bo and   
               Yongling Guo and   
                Yonghui Liu and   
                 Cheng Peng and   
               Yongli Huang and   
                   Chang Q. Sun   Enhanced quantum size effect in Li and
                                  Na clusters via rare gas doping  . . . . 1829--1835
      Subhojyoti Chatterjee and   
                      Feng Wang   How different is pyrimidine as a core
                                  component of DNA base from its diazine
                                  isomers: A DFT study?  . . . . . . . . . 1836--1845
                Dawei Zhang and   
                Haisheng Li and   
               Huixian Wang and   
                       Liben Li   Counter anion in Li$^+$-encapsulated
                                  C$_{60}$ can further enhance the rate of
                                  Diels--Alder reaction: A DFT study . . . 1846--1850
          Rosana M. Lobayan and   
      Roberto C. Bochicchio and   
  Carlos Pérez del Valle   Depicting electronic distributions from
                                  accurate computational first principles:
                                  On the relationship between the complex
                                  patterns of bonding interaction and the
                                  back-donation phenomenon . . . . . . . . 1851--1861
    Nour El Houda Bensiradj and   
                  Amar Saal and   
           Azeddine Dekhira and   
               Ourida Ouamerali   Theoretical study of selenium and
                                  tellurium impurities in (ZnO)$_6$
                                  clusters using DFT and TDDFT . . . . . . 1862--1871
               Chengxi Zhao and   
                Yunxiang Lu and   
                Guimin Wang and   
                   Weiliang Zhu   Cation--anion radical interactions
                                  between halopyridinium cations and metal
                                  dithiolene complexes [M(C$_2$ S$_2$)$_2$
                                  CN]$^{- \bullet }$: a theoretical study
                                  of halogen bonds in conducting or
                                  magnetic molecular materials . . . . . . 1872--1881
     Alejandra M. P. Mendez and   
     Darío M. Mitnik and   
              Jorge E. Miraglia   Depurated inversion method for
                                  orbital-specific exchange potentials . . 1882--1890
                 S. A. Cruz and   
       H. Olivares-Pilón   Letters to the Editor: Comment on ``The
                                  effect of confinement on the electronic
                                  energy and polarizability of a hydrogen
                                  molecular ion'' by Josimar Fernando da
                                  Silva, Fabricio Ramos Silva and Elso
                                  Drigo Filho, Int. J. Quantum Chem. 2016,
                                  \bf 116, 497--503  . . . . . . . . . . . 1891--1893
       J. Fernando da Silva and   
             F. Ramos Silva and   
                 E. Drigo Filho   Letters to the Editor: Response to:
                                  ``Comment on `The effect of confinement
                                  on the electronic energy and
                                  polarizability of a hydrogen molecular
                                  ion'\,'' . . . . . . . . . . . . . . . . 1894--1897
                Jaehoon Kim and   
                   Yousung Jung   Corrigendum: A perspective on the
                                  density matrix purification for linear
                                  scaling electronic structure
                                  calculations . . . . . . . . . . . . . . 1898--1898


International Journal of Quantum Chemistry
Volume 117, Number 1, January 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 1 . . . . i--i
                      Anonymous   Cover Image, Volume 117, Issue 1 . . . . ii--ii
                      Anonymous   Issue information  . . . . . . . . . . . 1--5
               Matteo Cavalleri   Editorial: Recognizing Reviewers . . . . 6--6
        Arthur R. Tulyabaev and   
           Ilya I. Kiryanov and   
        Ilnaz S. Samigullin and   
            Leonard M. Khalilov   Are there reliable DFT approaches for
                                  $^{13}$C NMR chemical shift predictions
                                  of fullerene C$_{60}$ derivatives? . . . 7--14
                Yee-Hong Ng and   
             Ryan P. A. Bettens   Improving on equilibrium isotropic
                                  nuclear shielding constants  . . . . . . 15--23
        Adam Johannes Johansson   Noninnocence of the ligand atoms in
                                  iron-porphine: Chemical consequences of
                                  the delocalized electron spin  . . . . . 24--32
              Teppei Suzuki and   
                 Ryo Tamura and   
              Tsuyoshi Miyazaki   Machine learning for atomic forces in a
                                  crystalline solid: Transferability to
                                  various temperatures . . . . . . . . . . 33--39
                Kati Finzel and   
              Alexey I. Baranov   A simple model for the Slater exchange
                                  potential and its performance for solids 40--47
     Jesús S. Dehesa and   
           Irene V. Toranzo and   
          David Puertas-Centeno   Entropic measures of Rydberg-like
                                  harmonic states  . . . . . . . . . . . . 48--56
      Milo\vs S. Dra\vzi\'c and   
            Viktor Cerovski and   
                  Radomir Zikic   Theory of time-dependent nonequilibrium
                                  transport through a single molecule in a
                                  nonorthogonal basis set  . . . . . . . . 57--73

International Journal of Quantum Chemistry
Volume 117, Number 2, January 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 2 . . . . i--i
                      Anonymous   Cover Image, Volume 117, Issue 2 . . . . ii--ii
                      Anonymous   Issue information  . . . . . . . . . . . 75--79
        Dr. Ryan C. Fortenberry   Editorial: Special issue: Computational
                                  astrochemistry . . . . . . . . . . . . . 80--80
            Ryan C. Fortenberry   Review: Quantum astrochemical
                                  spectroscopy . . . . . . . . . . . . . . 81--91
          Jonathan Tennyson and   
            Sergei N. Yurchenko   Software News & Updates: The ExoMol
                                  project: Software for computing large
                                  molecular line lists . . . . . . . . . . 92--103
        Shelby D. Dickerson and   
             Nathan J. DeYonker   Gas phase electronic structure of the $
                                  3 d $ metal monoacetylides (MCCH, M = Sc
                                  \ldots Zn) . . . . . . . . . . . . . . . 104--128
             Cristina Puzzarini   Perspective: Astronomical complex
                                  organic molecules: Quantum chemistry
                                  meets rotational spectroscopy  . . . . . 129--138
              Xiaohong Wang and   
                 Joel M. Bowman   Calculating Feshbach resonances in HCO
                                  using an extension of Q$_{im}$-path
                                  theory . . . . . . . . . . . . . . . . . 139--145
         Alessandra Candian and   
              Cameron J. Mackie   Perspective: Anharmonic interstellar PAH
                                  molecules  . . . . . . . . . . . . . . . 146--150

International Journal of Quantum Chemistry
Volume 117, Number 3, February 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 3 . . . . i--i
                      Anonymous   Issue information  . . . . . . . . . . . 151--156
        Okuma Emile Kasende and   
           Aristote Matondo and   
      Jules Tshishimbi Muya and   
                 Steve Scheiner   Interactions between temozolomide and
                                  guanine and its S and Se-substituted
                                  analogues  . . . . . . . . . . . . . . . 157--169
               Jiayao Huang and   
                  Aiping Fu and   
               Hongliang Li and   
                     Hao Li and   
                Tianshu Chu and   
                   Zonghua Wang   A computational study of ion speciation
                                  in mixtures of protic ionic liquids with
                                  various molecular solvents: Insight into
                                  the solvent polarity and anion basicity  170--179
      Mansour H. Almatarneh and   
   Abd Al-Aziz A. Abu-Saleh and   
             Kabir M. Uddin and   
         Raymond A. Poirier and   
             Peter L. Warburton   A computational mechanistic study of the
                                  deamination reaction of melamine . . . . 180--189
              Younes Valadbeigi   Design of neutral organic superacids
                                  using fulvene derivatives with di-enol
                                  substituent  . . . . . . . . . . . . . . 190--196
     Natieli Alves da Silva and   
     Luiz Alberto Terrabuio and   
   Roberto Luiz Andrade Haiduke   A quantum theory atoms in molecules
                                  investigation of Lewis base protonation  197--207
   Ambrish Kumar Srivastava and   
                   Neeraj Misra   Competition between alkalide
                                  characteristics and nonlinear optical
                                  properties in OLi$_3$MLi$_3$O (M = Li,
                                  Na, and K) complexes . . . . . . . . . . 208--212
           Emmanuel Vallejo and   
     Miguel Fuentes-Cabrera and   
           Bobby G. Sumpter and   
          Eduardo Rangel Cortes   Isomeric effects on the self-assembly of
                                  a plausible prebiotic nucleoside
                                  analogue: a theoretical study  . . . . . 213--221

International Journal of Quantum Chemistry
Volume 117, Number 4, February 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 4 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
      Railton B. de Andrade and   
            Elizete Ventura and   
             Silmar A. do Monte   Solvent effect on the tautomers'
                                  stabilities of protonated N, N
                                  -dimethylnitrosamine: the role of
                                  hydrogen bonds network . . . . . . . . . ??
             Laura Kaliyeva and   
          Shingis Zhumagali and   
           Nuriya Akhmetova and   
                Amir Karton and   
             Robert J. O'Reilly   Stability of the chlorinated derivatives
                                  of the DNA/RNA nucleobases, purine and
                                  pyrimidine toward radical formation via
                                  homolytic C Cl bond dissociation . . . . ??
                     Yan Li and   
                      Shiwen Du   Theoretical study on the reaction
                                  mechanisms and stereoselectivities of
                                  DABCO-catalyzed
                                  Rauhut--Currier/cyclization reaction of
                                  methyl acrylate with
                                  $2$-benzoyl-$3$-phenyl-acrylonitrile . . ??
                Xian-He Liu and   
              Zeng-Xia Zhao and   
                  Wei Zhang and   
              Ting-Ting Yin and   
                Hong-Xing Zhang   Theoretical investigation on the
                                  spectroscopic properties of furylfulgide
                                  with different substituents and design
                                  of novel bis -furylfulgimide
                                  photochromes . . . . . . . . . . . . . . ??
        Paidamwoyo Mangondo and   
               Ignacy Cukrowski   On the origin of the relative stability
                                  of Zn$^{II}$ NTA and Zn$^{II}$ NTPA
                                  metal complexes. An insight from the
                                  IQA, IQF, and $ \pi $-FARMS methods  . . ??
                 Jiwon Moon and   
              Jeong Sik Lim and   
                   Joonghan Kim   Spin-orbit ab initio and density
                                  functional theory investigation of
                                  bismuth monoboronyl, BiBO  . . . . . . . ??
                   Jia Wang and   
                   Xing Dai and   
               Wanrun Jiang and   
                Tianrong Yu and   
                   Zhigang Wang   The self-consistent charge density
                                  functional tight-binding theory study of
                                  carbon adatoms using tuned Hubbard U
                                  parameters . . . . . . . . . . . . . . . ??
            Eric W. Ziegler and   
         James Clayton Baum and   
              Alan B. Brown and   
              Gail S. Blaustein   A computational study of substituent
                                  effects on the stability and geometry of
                                  carbazole--pyridine complexes  . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 5, March 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 5 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
                        Jun Cao   A theoretical study of the excited-state
                                  decay of acylhydrazones  . . . . . . . . ??
                    Kati Finzel   About the compatibility between ansatzes
                                  and constraints for a local formulation
                                  of orbital-free density functional
                                  theory . . . . . . . . . . . . . . . . . ??
                  A. Khodja and   
                F. Benamira and   
                      L. Guechi   Comment on ``The rotation--vibration
                                  spectrum of diatomic molecules with the
                                  Tietz--Hua rotating oscillator'' . . . . ??
             Taniya Manzoor and   
               Summera Asmi and   
                  Saba Niaz and   
          Altaf Hussain Pandith   Computational studies on optoelectronic
                                  and charge transfer properties of some
                                  perylene-based donor-$ \pi $-acceptor
                                  systems for dye sensitized solar cell
                                  applications . . . . . . . . . . . . . . ??
 Alvaro Muñoz-Castro and   
                  R. Bruce King   Au$_{10}^{2+}$ and Au$_6$ X$_4^{2+}$
                                  clusters: Superatomic molecules bearing
                                  an SP$^3$-hybrid Au$_6$ core . . . . . . ??
             Rishabh Shukla and   
               Debmalya Ray and   
             Kanchan Sarkar and   
         Mayank Kumar Dixit and   
   Shankar Prasad Bhattacharyya   Flying onto global minima on potential
                                  energy surfaces: a swarm intelligence
                                  guided route to molecular electronic
                                  structure  . . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 6, March 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 6 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
                 Cheng Bian and   
                      Yu Li and   
               Shujuan Wang and   
                     Xinli Jing   Initial reaction mechanism between HO$
                                  \cdot $ and bisphenol-F: Conformational
                                  dependence and the role of nonbond
                                  interactions . . . . . . . . . . . . . . ??
                 Sonia Lumb and   
               Shalini Lumb and   
                   Vinod Prasad   Rovibrational spectra of bounded
                                  diatomic molecules . . . . . . . . . . . ??
        Nguyen Thi Hong Man and   
               Pham Le Nhan and   
                    Vien Vo and   
           Duong Tuan Quang and   
              Nguyen Tien Trung   An insight into C H\dottedbond N
                                  hydrogen bond and stability of the
                                  complexes formed by trihalomethanes with
                                  ammonia and its monohalogenated
                                  derivatives  . . . . . . . . . . . . . . ??
              Alan Miralrio and   
          Luis Enrique Sansores   Structures, stabilities, and electronic
                                  properties of fullerene C$_{36}$ with
                                  endohedral atomic Sc, Y, and La: a
                                  dispersion-corrected DFT study . . . . . ??
            Christof Walter and   
       Veronika Krämer and   
                   Bernd Engels   On the applicability of time-dependent
                                  density functional theory (TDDFT) and
                                  semiempirical methods to the computation
                                  of excited-state potential energy
                                  surfaces of perylene-based
                                  dye-aggregates . . . . . . . . . . . . . ??
                  Min Zheng and   
         Jissy A. Kuriappan and   
                 Mark P. Waller   Toward more efficient density-based
                                  adaptive QM/MM methods . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 7, April 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 7 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
  Diego Cortés-Arriagada   Adsorption of polycyclic aromatic
                                  hydrocarbons onto graphyne: Comparisons
                                  with graphene  . . . . . . . . . . . . . ??
      Ma\lgorzata Domaga\la and   
           Aneta Luty\'nska and   
                Marcin Palusiak   Halogen bond versus hydrogen bond: the
                                  many-body interactions approach  . . . . ??
              Jae Young Lee and   
                 Ahhyun Kim and   
                 Woo-Suk Oh and   
                 Bonggeun Shong   Computational study on vapor phase
                                  coupling reaction between
                                  diiso(thio)cyanates with diamines,
                                  diols, and dithiols  . . . . . . . . . . ??
                 Frank J. Owens   Structure and stability of solvation
                                  complexes of trimethyl phosphate and
                                  dimethyl methyl phosphonate  . . . . . . ??
               Weizhou Wang and   
                   Yu Zhang and   
                     Yi-Bo Wang   Highly accurate benchmark calculations
                                  of the interaction energies in the
                                  complexes C$_6$H$_6$ $ \cdots $
                                  C$_6$X$_6$ (X = F, Cl, Br, and I)  . . . ??
                 Yuan Zhang and   
                     En Cao and   
                Shoubao Gao and   
                  Xin Huang and   
              Qingtian Meng and   
                     Yuzhi Song   Exploring the reaction dynamics of
                                  O($^3$P) + H2 + (X$^2$ $ \Sigma_g^+$)
                                  OH$^+$ (X$^3$ $ \Sigma^-$) + H($^2$S)
                                  reaction with time-dependent wave packet
                                  method . . . . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 8, April 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 8 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
       Alessandro Biancardi and   
               Tarita Biver and   
             Benedetta Mennucci   Fluorescent dyes in the context of
                                  DNA-binding: the case of Thioflavin T    ??
       Rabeet Singh Chauhan and   
               Manoj K. Harbola   Study of adiabatic connection in density
                                  functional theory with an accurate
                                  wavefunction for two-electron spherical
                                  systems  . . . . . . . . . . . . . . . . ??
       Shakeel Ahmad Khandy and   
                Dinesh C. Gupta   Investigation of structural,
                                  magneto-electronic, and thermoelectric
                                  response of ductile SnAlO$_3$ from
                                  high-throughput DFT calculations . . . . ??
                   Lixin Mo and   
                 Yanli Zeng and   
                 Xiaoyan Li and   
                  Lingpeng Meng   The enhancing effects of molecule X (X =
                                  PH$_2$Cl, SHCl, ClCl) on
                                  chalcogen--chalcogen interactions in
                                  cyclic trimers Y $ \cdots $ Y $ \cdots $
                                  X (Y = SHCl, SeHCl)  . . . . . . . . . . ??
          Andrew J. Wallace and   
        Bryce E. Williamson and   
          Deborah L. Crittenden   Coupled cluster calculations provide a
                                  one-to-one mapping between calculated
                                  and observed transition energies in the
                                  electronic absorption spectrum of zinc
                                  phthalocyanine . . . . . . . . . . . . . ??
                 Liang Wang and   
                  Xing Wang and   
                  Ping Qian and   
                       Hong Guo   Theoretical study of interaction of
                                  heteroaromatic compounds with a cluster
                                  model of kaolinite tetrahedral surface   ??
           Xiang-Biao Zhang and   
                 Bin-Bin Yu and   
              Sheng-Meng Si and   
                      Song Wang   Theoretical prediction on the synthesis
                                  of 2,3-dihydropyridines through
                                  Co(III)-catalysed reaction of
                                  unsaturated oximes with alkenes  . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 9, May 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 9 . . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
           Jörg Grunenberg   Ill-defined chemical concepts: the
                                  problem of quantification  . . . . . . . ??
       Attila Kovács and   
        Jan Cz. Dobrowolski and   
        S\lawomir Ostrowski and   
                 Joanna E. Rode   Benchmarking density functionals in
                                  conjunction with Grimme's dispersion
                                  correction for noble gas dimers (Ne$_2$,
                                  Ar$_2$, Kr$_2$, Xe$_2$, Rn$_2$)  . . . . ??
             Faiz Ur Rahman and   
                  Rui-Qin Zhang   A Green's function approach to the
                                  nonrelativistic radial wave equation of
                                  hydrogen atom  . . . . . . . . . . . . . ??
            Jitnapa Sirirak and   
           Darunee Sertphon and   
            Wasinee Phonsri and   
          Phimphaka Harding and   
               David J. Harding   Comparison of density functionals for
                                  the study of the high spin low spin gap
                                  in Fe(III) spin crossover complexes  . . ??
             Ellen T. Swann and   
          Michelle L. Coote and   
          Amanda S. Barnard and   
                  Manolo C. Per   Efficient protocol for quantum Monte
                                  Carlo calculations of hydrogen
                                  abstraction barriers: Application to
                                  methanol . . . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 10, May 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 10  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
               Qingguo Feng and   
            Raoul Noumbissi and   
             Koushik Biswas and   
                 Hideya Koizumi   The role of hydroxyl groups in
                                  interchain interactions in cellulose
                                  I$_\alpha $ and I$_\beta $ . . . . . . . ??
                Kati Finzel and   
                  Paul W. Ayers   The exact Fermi potential yielding the
                                  Hartree--Fock electron density from
                                  orbital-free density functional theory   ??
             Muhammad Irfan and   
                Javed Iqbal and   
                 Sana Sadaf and   
            Bertil Eliasson and   
             Usman Ali Rana and   
          Salah Ud-din Khan and   
                  Khurshid Ayub   Design of donor--acceptor--donor
                                  (D--A--D) type small molecule donor
                                  materials with efficient photovoltaic
                                  parameters . . . . . . . . . . . . . . . ??
            Masahiko Nakano and   
                Junji Seino and   
                   Hiromi Nakai   Development of spin-dependent
                                  relativistic open-shell Hartree--Fock
                                  theory with time-reversal symmetry (I):
                                  the unrestricted approach  . . . . . . . ??
            Masahiko Nakano and   
             Ryota Nakamura and   
                Junji Seino and   
                   Hiromi Nakai   Development of spin-dependent
                                  relativistic open-shell Hartree--Fock
                                  theory with time-reversal symmetry (II):
                                  the restricted open-shell approach . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 11, June 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 11  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
             Venelin Enchev and   
    Aleksandar Y. Mehandzhiyski   Computational insight on the chalcone
                                  formation mechanism by the
                                  Claisen--Schmidt reaction  . . . . . . . ??
                      Pooja and   
               Aarti Sharma and   
                 Rama Gupta and   
                     Anil Kumar   Quantum information entropy of modified
                                  Hylleraas plus exponential Rosen--Morse
                                  potential and squeezed states  . . . . . ??
          Ajit Kumar Prasad and   
             Phool Chand Mishra   Catalytic action of Mn-superoxide
                                  dismutase in scavenging superoxide
                                  radical anion by double hydrogen
                                  abstraction from dihydrolipoic acid: a
                                  theoretical study  . . . . . . . . . . . ??
                  Wei Zhang and   
                   Yan Qiao and   
                  Yang Wang and   
             Mingsheng Tang and   
                    Donghui Wei   Theoretical investigation toward
                                  organophosphine-catalyzed $ [3 + 3] $
                                  annulation of Morita--Baylis--Hillman
                                  carbonates with azomethine imines:
                                  Mechanism, origin of stereoselectivity,
                                  and role of catalyst . . . . . . . . . . ??
         Wiktor Zierkiewicz and   
         Mariusz Michalczyk and   
           Dariusz Bie\'nko and   
           Danuta Michalska and   
Thér\`ese Zeegers-Huyskens   Nature of the interaction between
                                  ammonia derivatives and carbon
                                  disulfide. A theoretical investigation   ??

International Journal of Quantum Chemistry
Volume 117, Number 12, June 5, 2017

          Fahhad H. Alharbi and   
                     Sabre Kais   Kinetic energy density for orbital-free
                                  density functional calculations by
                                  axiomatic approach . . . . . . . . . . . ??
                      Anonymous   Cover Image, Volume 117, Issue 12  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
               Rui-Ping Huo and   
                 Li-hui Guo and   
             Fu-qiang Zhang and   
                    Xiang Zhang   Multiple electronic state mechanism for
                                  carboryne reaction with benzene: a DFT
                                  study  . . . . . . . . . . . . . . . . . ??
             Bharti Khungar and   
                 Ankita Roy and   
                Anand Kumar and   
             Biswajit Sadhu and   
            Mahesh Sundararajan   Predicting the redox properties of
                                  uranyl complexes using electronic
                                  structure calculations . . . . . . . . . ??
               Zhihui Zhang and   
                Xuejun Feng and   
                   Qun Chen and   
                Mingyang He and   
                Yaoming Xie and   
              R. Bruce King and   
          Henry F. Schaefer III   Metal--metal bonding in
                                  biscycloheptatrienyl dimetal compounds
                                  of the second-row transition metals  . . ??
                Li Xia Zhao and   
               Yuh Hijikata and   
                   Stephan Irle   Structural influence of transition metal
                                  (Sc, Y, and Lu) atoms inside gold
                                  nanoparticles  . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 13, June 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 13  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
                Nabi Javadi and   
             Mostafa Najafi and   
              Sirous Yourdkhani   On the role of substituent in
                                  noncovalent functionalization of
                                  graphene and organophosphor recognition:
                                  IQA and SAPT perspective . . . . . . . . ??
              Li Guang Jiao and   
                Li Rong Zan and   
             Yong Zhi Zhang and   
                     Yew Kam Ho   Benchmark values of Shannon entropy for
                                  spherically confined hydrogen atom . . . ??
                    Yu Wang and   
                  Jian Wang and   
                   Hans Lischka   Lagrange function method for energy
                                  optimization directly in the space of
                                  natural orbitals . . . . . . . . . . . . ??
               Laibin Zhang and   
               Xiangmu Kong and   
                   Mei Wang and   
                 Mengmeng Zheng   Photophysical properties of the
                                  isomorphic emissive RNA nucleobase
                                  analogues and effect of water solution,
                                  ribose, and base pairing: a theoretical
                                  study  . . . . . . . . . . . . . . . . . ??
              Xiu-Jun Zheng and   
                    Ning Qu and   
               Li-Chun Xuan and   
                 Qing-Jiang Pan   Infrared vibrational spectra, electronic
                                  structures, and formation reactions of
                                  polypyrrolic mono --- and bis -actinyl
                                  complexes: a relativistic DFT study  . . ??

International Journal of Quantum Chemistry
Volume 117, Number 14, July 18, 2017

          Luis Alvarez-Thon and   
                Liliana Mammino   An investigation of aromaticity in
                                  hydroxybenzenes based on the study of
                                  magnetically induced current density . . ??
                      Anonymous   Cover Image, Volume 117, Issue 14  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
             Chun-Sheng Jia and   
              Lie-Hui Zhang and   
                 Xiao-Long Peng   Improved Pöschl--Teller potential energy
                                  model for diatomic molecules . . . . . . ??
      Sita Sirisha Madugula and   
                Soujanya Yarasi   Molecular design of porphyrin dyes for
                                  dye sensitized solar cells: a
                                  quantitative structure property
                                  relationship study . . . . . . . . . . . ??
Ramón Alain Miranda-Quintana and   
                  Paul W. Ayers   Interpolating Hamiltonians in chemical
                                  compound space . . . . . . . . . . . . . ??
               Meiling Yuan and   
                  Wentao Li and   
                     Maodu Chen   Global X$^2$ A' potential energy surface
                                  of Li$_2$H and quantum dynamics of H +
                                  Li$_2$ (X$^1 \Sigma_g^+$) Li + LiH
                                  (X$^1$ \Sigma$^+$) reaction  . . . . . . ??
              Pan-Pan Zhang and   
               Zeng-Zhao Li and   
              Alexander Eisfeld   Hierarchy of equations to calculate the
                                  linear spectra of molecular aggregates:
                                  Time-dependent and frequency domain
                                  formulation  . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 15, August 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 15  . . . ??
                      Anonymous   Issue information  . . . . . . . . . . . ??
Diego J. Alonso de Armiño and   
           Carlos M. Bustamante   A quartic force field coordinate
                                  substitution scheme using hyperbolic
                                  sine coordinates . . . . . . . . . . . . ??
                    Wei Gao and   
               Bin-Bin Wang and   
                 Xue-Jin Hu and   
                 Yong-Chang Han   The ``bound wavefunction'' on the
                                  repulsive excited $^2 \Sigma_u^+(2 p
                                  \sigma_u)$ state of the HD$^+$ molecule  ??
         Humberto G. Laguna and   
                 Robin P. Sagar   Information theoretical measures from
                                  cumulative and survival densities in
                                  quantum systems  . . . . . . . . . . . . ??
          Srijeeta Talukder and   
           Pinaki Chaudhury and   
                Subhasree Ghosh   Simulated annealing-based optimal
                                  control over tunneling process through
                                  SDWP and Eckart barrier: a momentum
                                  basis representation . . . . . . . . . . ??
          Luís P. Viegas   Assessment of model chemistries for
                                  hydrofluoropolyethers: A DFT/M08-HX
                                  benchmark study  . . . . . . . . . . . . ??
               Sara Yasrebi and   
                 Zahra Jamshidi   Theoretical investigation of the weak
                                  interactions of rare gas atoms with
                                  silver clusters by resonance Raman
                                  spectroscopy modeling  . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 16, August 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 16  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
                  Irmgard Frank   A single-molecule reaction cascade:
                                  First-principles molecular dynamics
                                  simulation . . . . . . . . . . . . . . . ??
          Alessandro Genova and   
            Davide Ceresoli and   
             Alisa Krishtal and   
         Oliviero Andreussi and   
      Robert A. DiStasio Jr and   
              Michele Pavanello   eQE: an open-source density functional
                                  embedding theory code for the condensed
                                  phase  . . . . . . . . . . . . . . . . . ??
              Min-Hsien Liu and   
                  Chuan-Wen Liu   Comparative simulation study of chemical
                                  synthesis of energetic
                                  (R)-1,2,4-butanetriol trinitrate
                                  plasticizer  . . . . . . . . . . . . . . ??
              Ágnes Nagy   Thermodynamical transcription of the
                                  density functional theory with constant
                                  temperature  . . . . . . . . . . . . . . ??
             Ilker Tezsevin and   
             Cansu Demirtas and   
                  Isik Onal and   
                    Cerag Dilek   Density functional theory study of
                                  interactions between carbon dioxide and
                                  functionalized polyhedral oligomeric
                                  silsesquioxanes  . . . . . . . . . . . . ??
               F. J. Torres and   
        E. V. Ludeña and   
                Y. Carrillo and   
           L. Rincón and   
                     P. Iza and   
                    D. Zambrano   Stability of finite subspaces in density
                                  functional theory: Application to simple
                                  atoms  . . . . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 17, September 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 17  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
            Mong-Feng Chiou and   
                 Wen-Shyan Sheu   Charge-transfer-to-solvent absorption
                                  spectra of I$^-$ (H$_2$ O)$_{3 - - 5}$
                                  at a finite temperature via simulation   ??
             Chia-Chun Chou and   
                    Jie Yao and   
                Donald J. Kouri   Volterra inverse scattering series
                                  method for one-dimensional quantum
                                  barrier scattering . . . . . . . . . . . ??
                Peter Kraus and   
                  Irmgard Frank   On the dynamics of H$_2$ adsorption on
                                  the Pt(111) surface  . . . . . . . . . . ??
       Joseph Senan O'Brien and   
           Matthew J. Allen and   
 Gerardo Andrés Cisneros   Computational study of pH-responsive
                                  di-lanthanide complexes  . . . . . . . . ??
Horacio Olivares-Pilón and   
               Salvador A. Cruz   The H, H$_2^+$, and HeH$^{2+}$ systems
                                  confined by an impenetrable spheroidal
                                  cavity: Revisited study via the
                                  Lagrange-mesh approach . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 18, September 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 18  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
          Abul Kalam Biswas and   
                Amitava Das and   
              Bishwajit Ganguly   The influence of noncovalent
                                  interactions in metal-free organic dye
                                  molecules to augment the efficiency of
                                  dye sensitized solar cells: a
                                  computational study  . . . . . . . . . . ??
              John B. Dudek and   
             Thomas Salomon and   
        Sven Fanghänel and   
                 Sven Thorwirth   Carbon--sulfur chains: a high-resolution
                                  infrared and quantum-chemical study of
                                  C$_3$ S and SC$_7$S  . . . . . . . . . . ??
                     Yan Li and   
               Tingting Liu and   
                      Wenwen Fu   Mechanisms of DABCO- and DMAP-catalyzed
                                  $[2 + 4]$ cycloaddition reactions of
                                  methylallenoate with
                                  methyleneindolonone: A DFT study . . . . ??
         Andreia T. Pereira and   
António J. M. Ribeiro and   
         Pedro A. Fernandes and   
                 Maria J. Ramos   Benchmarking of density functionals for
                                  the kinetics and thermodynamics of the
                                  hydrolysis of glycosidic bonds catalyzed
                                  by glycosidases  . . . . . . . . . . . . ??
                Xiaoli Wang and   
             Yongcheng Wang and   
                  Shuang Li and   
                    Yuwei Zhang   Reaction mechanism of hydrogen cyanide
                                  catalyzed by gas-phase titanium  . . . . ??
                      Yan Zhang   Quantitative investigation of local
                                  electric field through absorption
                                  spectrum in dye-sensitized solar cells:
                                  Atomistic simulations  . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 19, October 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 19  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
           You Kyoung Chung and   
                  Seong Kyu Kim   Dissociation of sulfur oxoacids by two
                                  water molecules studied using ab initio
                                  and density functional theory
                                  calculations . . . . . . . . . . . . . . ??
 Francisco J. Gálvez and   
     Enrique Buendía and   
                  Antonio Sarsa   Confinement effects on the electronic
                                  structure of M-shell atoms: a study with
                                  explicitly correlated wave functions . . ??
                   Sung Gu Kang   First-principles examination of low
                                  tolerance factor perovskites . . . . . . ??
                 Xiaojun Li and   
               Xiaohui Yang and   
              Hongjiang Ren and   
                   Ping Sun and   
                   Zhenhua Fang   The chemical bonding and spectral
                                  assignments of rhodium(III)-catalyzed
                                  closo-dodecaborate complexes: Ab initio
                                  study  . . . . . . . . . . . . . . . . . ??
                    Feng Yu and   
               Ling-Xiao Fu and   
                        Yu Yang   DSD-PBEP86-NL and DOD-PBEP86-NL
                                  functionals for noncovalent
                                  interactions: Basis set effects and
                                  tentative applications to large
                                  noncovalent systems  . . . . . . . . . . ??
                   Zi-Yi Yu and   
                    Han Lai and   
              Wen-Juan Zhao and   
                     Rui Wu and   
                Xue-Sen Liu and   
                     Li-Hua Gan   A hidden rule in metal sulfide
                                  fullerenes: a case study of
                                  Sc$_2$S@C$_{88}$ . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 20, October 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 20  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
             Mark J. Bridle and   
            Benjamin G. Janesko   Computational study of fluoroquinolone
                                  binding to Mg(H$_2$O)N$^{2+}$ and its
                                  applicability to future drug design  . . ??
  Elambalassery G. Jayasree and   
                Soorya Sreedevi   Density functional evaluation and a
                                  feasibility study of intramolecular
                                  thione--thiol tautomerization  . . . . . ??
                   Jing Sun and   
                     Sui So and   
               Gabriel da Silva   The gas phase aldose-ketone
                                  isomerization mechanism: Direct
                                  interconversion of the model
                                  hydroxycarbonyls $2$-hydroxypropanal and
                                  hydroxyacetone . . . . . . . . . . . . . ??
                Guido Todde and   
              Sanjiv K. Jha and   
           Gopinath Subramanian   The effect of external forces on the
                                  initial dissociation of RDX
                                  (1,3,5-trinitro-1,3,5-triazine): a
                                  mechanochemical study  . . . . . . . . . ??
            Santiago Tolosa and   
Jorge Antonio Sansón and   
                Antonio Hidalgo   Theoretical thermodynamic study of the
                                  adenine--thymine tautomeric equilibrium:
                                  Electronic structure calculations and
                                  steered molecular dynamic simulations    ??
            Guang-Zhao Wang and   
                  Hong Chen and   
                 Xu-Kai Luo and   
             Hong-Kuan Yuan and   
                  An-Long Kuang   Bandgap engineering of SrTiO$_3$
                                  /NaTaO$_3$ heterojunction for visible
                                  light photocatalysis . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 21, November 5, 2017

                      Anonymous   Cover Image, Volume 117, Issue 21  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
           Sergey V. Bondarchuk   Impact sensitivity of crystalline phenyl
                                  diazonium salts: a first-principles
                                  study of solid-state properties
                                  determining the phenomenon . . . . . . . ??
              Marcin Czapla and   
                   Sylwia Freza   Uncatalyzed peptide bond formation
                                  between two double amino acid molecules
                                  in the gas phase . . . . . . . . . . . . ??
    Jorge Echeverría and   
      Gabriel Aullón and   
               Santiago Alvarez   Intermolecular interactions in group 14
                                  hydrides: Beyond CH\dottedbond HC
                                  contacts . . . . . . . . . . . . . . . . ??
    Miguel Fernández and   
      Reinaldo Marín and   
        Fulgencio Proverbio and   
         Delia I. Chiarello and   
                Fernando Ruette   Magnesium sulfate against oxidative
                                  damage of membrane lipids: a theoretical
                                  model  . . . . . . . . . . . . . . . . . ??
        Jean Michel Sellier and   
           Kristina G. Kapanova   On the hydrogen atom beyond the
                                  Born--Oppenheimer approximation  . . . . ??
              Zhao-Peng Sun and   
               Wen-Kai Zhao and   
                  Chuan-Lu Yang   Quantum reaction dynamics of C($^1$D) +
                                  HDCH(CD) + D(H) on the ground state
                                  potential energy surface . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 22, November 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 22  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
          Roberto C. Bochicchio   Structure of Fukui matrices  . . . . . . ??
                Maha Chaieb and   
          Héla Habli and   
             Leila Mejrissi and   
        Attieh A. Al-Ghamdi and   
               Brahim Oujia and   
    Florent Xavier Gadéa   Diabatic investigation for the NaRb
                                  molecule . . . . . . . . . . . . . . . . ??
               Yinchun Jiao and   
                     Yi Liu and   
               Wenjing Zhao and   
                Zhaoxu Wang and   
                Xunlei Ding and   
                  Hexiu Liu and   
                        Tian Lu   Theoretical study on the interactions of
                                  halogen-bonds and pnicogen-bonds in
                                  phosphine derivatives with Br$_2$, BrCl,
                                  and BrF  . . . . . . . . . . . . . . . . ??
              Ott Keki\vsev and   
                Peeter Burk and   
                 Jaak Järv   Computational modeling of strained
                                  alkenes: Choosing the right
                                  computational model  . . . . . . . . . . ??
             Biswajit Sadhu and   
        Mahesh Sundararajan and   
           Anilkumar Pillai and   
               Rajvir Singh and   
            Tusar Bandyopadhyay   Selective separation of strontium by
                                  multitopic ion-pair receptor: a DFT
                                  exploration  . . . . . . . . . . . . . . ??
                  Shuang Yu and   
                   Yi-Hong Ding   New structural motif of $ 18 $ valence
                                  electron molecules with a planar
                                  tetracoordinate heavier group $ 14 $
                                  center: Unique stabilization effect of a
                                  $ \pi $-type skeleton  . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 23, December 5, 2017

                  Akbar Ali and   
                      Zhibin Du   On the difference between atom-bond
                                  connectivity index and Randi\'c index of
                                  binary and chemical trees  . . . . . . . ??
                      Anonymous   Cover Image, Volume 117, Issue 23  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
                  Naohiko Ikuma   A theoretical study for the
                                  regioselective Diels--Alder reaction of
                                  5,6-fulleroid with strained anti-Bredt
                                  olefins  . . . . . . . . . . . . . . . . ??
                Ran Hee Kim and   
               Jin Sun Park and   
              Kwang-Sup Lee and   
                Karin Zojer and   
         Jean-Luc Brédas   Impact of position of electron
                                  withdrawing cyano groups on nonlinear
                                  optical properties of centrosymmetric
                                  donor-$ \pi $-acceptor system  . . . . . ??
                Ryo Kishida and   
  Adhitya Gandaryus Saputro and   
        Ryan Lacdao Arevalo and   
                  Hideaki Kasai   Effects of introduction of $ \alpha
                                  $-carboxylate, $N$-methyl, and
                                  $N$-formyl groups on intramolecular
                                  cyclization of $o$-quinone amines:
                                  Density functional theory-based study    ??
        Jean Michel Sellier and   
           Kristina G. Kapanova   A study of entangled systems in the
                                  many-body signed particle formulation of
                                  quantum mechanics  . . . . . . . . . . . ??
               Yuan-Xin Wei and   
                 Hai-Bei Li and   
              Jian-Bo Cheng and   
                 Wen-Zuo Li and   
                  Qing-Zhong Li   Prominent enhancing effects of
                                  substituents on the strength of $ \pi
                                  \cdots \sigma $-hole tetrel bond . . . . ??

International Journal of Quantum Chemistry
Volume 117, Number 24, December 15, 2017

                      Anonymous   Cover Image, Volume 117, Issue 24  . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
      Katharina Boguslawski and   
                  Pawe\l Tecmer   Erratum: Orbital entanglement in quantum
                                  chemistry  . . . . . . . . . . . . . . . ??
                  Juan Chen and   
               Xingfeng Zhu and   
               Chenglin Luo and   
                      Yafei Dai   Electronic and optical properties of
                                  pyrrole and thiophene oligomers: a
                                  density functional theory study  . . . . ??
          Mehdi D. Esrafili and   
                 Nasibeh Saeidi   A DFT study on the healing of
                                  $N$-vacancy defects in boron nitride
                                  nanosheets and nanotubes by a methylene
                                  molecule . . . . . . . . . . . . . . . . ??
Marco Martínez González and   
David Hernández-Castillo and   
    Luis A. Montero-Cabrera and   
Ramón Alain Miranda-Quintana   Geometrical distortions and charge
                                  transfer in munchnöne regio-selectivity:
                                  a conceptual density functional study    ??
                Hikaru Kitamura   Density matrix approach to orbital
                                  relaxation dynamics in ionization  . . . ??
              Alan Miralrio and   
Arturo Hernández-Hernández and   
     Jose A. Pescador-Rojas and   
           Enrique Sansores and   
Pablo A. López-Pérez and   
Francisco Martínez-Farías and   
          Eduardo Rangel Cortes   Theoretical study of the stability and
                                  properties of magic numbers $ (m = 5, n
                                  = 2) $ and $ (m = 6, n = 3) $ of
                                  bimetallic bismuth--copper nanoclusters;
                                  Bi$_m$ Cu$_n$  . . . . . . . . . . . . . ??
  Ibrahim Mbouombouo Ndassa and   
     Abel Idrice Adjieufack and   
      Joseph Mbadcam Ketcha and   
            Slawomir Berski and   
Mar Ríos-Gutiérrez and   
                Luis R. Domingo   Understanding the reactivity and
                                  regioselectivity of [3 + 2]
                                  cycloaddition reactions between
                                  substituted nitrile oxides and methyl
                                  acrylate. A molecular electron density
                                  theory study . . . . . . . . . . . . . . ??


International Journal of Quantum Chemistry
Volume 118, Number 1, January 5, 2018

                      Anonymous   Cover Image, Volume 118, Issue 1 . . . . ??
                      Anonymous   Cover Image, Volume 118, Issue 1 . . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
           Gustavo A. Aucar and   
               Juan I. Melo and   
Ignacio Agustín Aucar and   
         Alejandro F. Maldonado   Reviews: Foundations of the LRESC model
                                  for response properties and some
                                  applications . . . . . . . . . . . . . . ??
           Mojdeh Banafsheh and   
         Tomasz Adam Wesolowski   Reviews: Nonadditive kinetic potentials
                                  from inverted Kohn--Sham problem . . . . ??
           Taye B. Demissie and   
                   Kenneth Ruud   Darmstadtium, roentgenium, and
                                  copernicium form strong bonds with
                                  cyanide  . . . . . . . . . . . . . . . . ??
           Joshua J. Goings and   
               Franco Egidi and   
                    Xiaosong Li   Perspective: Current development of
                                  noncollinear electronic structure theory ??
              Mark Hoffmann and   
             Erkki Brändas   Preface  . . . . . . . . . . . . . . . . ??
           Daniel S. Jensen and   
                 Adam Wasserman   Tutorial Reviews: Numerical methods for
                                  the inverse problem of density
                                  functional theory  . . . . . . . . . . . ??
          Baswanth Oruganti and   
                   Jun Wang and   
                     Bo Durbeej   Tutorial Reviews: Quantum chemical
                                  design of rotary molecular motors  . . . ??
               Katarzyna Pernal   Tutorial Reviews: Correlation energy
                                  from random phase approximations: a
                                  reduced density matrices perspective . . ??
           Matthias Polkehn and   
         Pierre Eisenbrandt and   
            Hiroyuki Tamura and   
                Irene Burghardt   Reviews: Quantum dynamical studies of
                                  ultrafast charge separation in
                                  nanostructured organic polymer
                                  materials: Effects of vibronic
                                  interactions and molecular packing . . . ??
            Lo\"\ic M. Roch and   
            Tyanko Aleksiev and   
             Riccardo Murri and   
               Kim K. Baldridge   Performance analysis of open-source
                                  distributed file systems for practical
                                  large-scale molecular ab initio, density
                                  functional theory, and GW + BSE
                                  calculations . . . . . . . . . . . . . . ??
              Stella Stopkowicz   Perspective: Coupled cluster theory for
                                  atoms and molecules in strong magnetic
                                  fields . . . . . . . . . . . . . . . . . ??
                Laura Zoppi and   
               Kim K. Baldridge   Reviews: From charge-transfer
                                  excitations to charge-transport
                                  phenomena in organic molecular crystals  ??

International Journal of Quantum Chemistry
Volume 118, Number 2, January 15, 2018

                      Anonymous   Cover Image, Volume 118, Issue 2 . . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
         Sumana Chakraborty and   
Bonifácio Coelho de Lima and   
   Arnaldo Machado da Silva and   
        Puspitapallab Chaudhuri   Effect of hydrogen-bonded interactions
                                  on the energetics and spectral
                                  properties of the astromolecule
                                  aminoacetonitrile  . . . . . . . . . . . ??
         Takayoshi Ishimoto and   
                   Hiroyuki Kai   Combined plane wave and localized
                                  orbital electronic structure
                                  calculation: Adsorption energy of
                                  hydrogen on Pd(111)  . . . . . . . . . . ??
        Ana Martínez and   
           Rubicelia Vargas and   
                   Annia Galano   How to identify promising metal
                                  scavengers? $d$-penicillamine with
                                  copper as a study case . . . . . . . . . ??
                 Roya Momen and   
              Alireza Azizi and   
              Lingling Wang and   
                  Ping Yang and   
                  Tianlv Xu and   
             Steven R. Kirk and   
                 Wenxuan Li and   
             Sergei Manzhos and   
               Samantha Jenkins   The role of weak interactions in
                                  characterizing peptide folding
                                  preferences using a QTAIM interpretation
                                  of the Ramachandran plot $ (\varphi -
                                  \psi) $  . . . . . . . . . . . . . . . . ??
        Sangwar Wadtey Oung and   
             Julian Rudolph and   
             Christoph R. Jacob   Uncertainty quantification in
                                  theoretical spectroscopy: the structural
                                  sensitivity of X-ray emission spectra    ??
       Volodymyr A. Sendiuk and   
          Elena L. Pavlenko and   
        Oksana P. Dmytrenko and   
           Mykola P. Kulish and   
     Oleksandr O. Viniychuk and   
       Yaroslav O. Prostota and   
           Olexiy D. Kachkovsky   Interaction of solitons on
                                  $2$-dimensional branched $ \pi
                                  $-electron surface of graphene ribbons   ??
          Peter R. Spackman and   
          Björn Bohman and   
                Amir Karton and   
               Dylan Jayatilaka   Quantum chemical electron impact mass
                                  spectrum prediction for de novo
                                  structure elucidation: Assessment
                                  against experimental reference data and
                                  comparison to competitive fragmentation
                                  modeling . . . . . . . . . . . . . . . . ??

International Journal of Quantum Chemistry
Volume 118, Number 3, February 5, 2018

                      Anonymous   Cover Image, Volume 118, Issue 3 . . . . ??
                      Anonymous   Issue Information  . . . . . . . . . . . ??
                  Marcin Czapla   Silicon amino acids  . . . . . . . . . . ??
                Wen-Jie Fan and   
              Yan-Ling Zhao and   
                  Yu-Cai Hu and   
                    Hua Shi and   
                 Da-Zhi Tan and   
                  Rui-Qin Zhang   Design of conjugated microporous polymer
                                  nanotubes for efficient benzene
                                  molecular adsorptions  . . . . . . . . . ??
                  Feifei Lu and   
                 Lihua Yang and   
                  Yaru Dang and   
               Qingzhong Li and   
                     Xiaoyan Li   Theoretical assessing on the
                                  coordination mode and bonding in
                                  heteronuclear group-13 dimetallocene . . ??
           Madhulata Shukla and   
                 Indrajit Sinha   Catalytic activation of nitrobenzene on
                                  PVP passivated silver cluster: a DFT
                                  investigation  . . . . . . . . . . . . . ??
                    Jing Xu and   
                  Sheng Guo and   
                    Fei Hou and   
                    Jing Li and   
                  Lianming Zhao   Methanol oxidation on the PtPd(111)
                                  alloy surface: a density functional
                                  theory study . . . . . . . . . . . . . . ??
               Meiling Yuan and   
                  Wentao Li and   
             Jiuchuang Yuan and   
                     Maodu Chen   A global potential energy surface and
                                  time-dependent quantum wave packet
                                  calculation of Au + H$_2$ reaction . . . ??

International Journal of Quantum Chemistry
Volume 118, Number 4, February 15, 2018

                      Anonymous   Cover Image, Volume 118, Issue 4 . . . . 
                      Anonymous   Issue Information  . . . . . . . . . . . 
              Marcin Czapla and   
                  Piotr Skurski   Toward the preparation of the HAuF$_6$,
                                  HAu$_2$ F$_{11}$, and HAu$_3$ F$_{16}$
                                  superacids: Theoretical study  . . . . . 
            Nicholas Driver and   
                Purusottam Jena   Electron affinity of modified benzene    
         Photos G. Hajigeorgiou   The extended
                                  Hulburt--Hirschfelder-long-range
                                  oscillator model for
                                  direct-potential-fit analysis  . . . . . 
          Monsurat M. Lawal and   
        Thavendran Govender and   
        Glenn E. M. Maguire and   
          Hendrik G. Kruger and   
            Bahareh Honarparvar   DFT study of the acid-catalyzed
                                  esterification reaction mechanism of
                                  methanol with carboxylic acid and its
                                  halide derivatives . . . . . . . . . . . 
           \Ethura Nakarada and   
              Milena Petkovi\'c   Mechanistic insights on how hydroquinone
                                  disarms OH and OOH radicals  . . . . . . 
         Aleksandar Staykov and   
  Elias Paiva Ferreira-Neto and   
Jean Mina Ybarrena Santa Cruz and   
               Sajjad Ullah and   
Ubirajara Pereira Rodrigues-Filho   The stability of titania--silica
                                  interface  . . . . . . . . . . . . . . . 

International Journal of Quantum Chemistry
Volume 118, Number 5, March 5, 2018

                      Anonymous   Cover Image, Volume 118, Issue 5 . . . . 
                      Anonymous   Issue Information  . . . . . . . . . . . 
                   Peng Jin and   
                  Chang Liu and   
                    Ying Li and   
                  Lanlan Li and   
                     Yujun Zhao   Th@C$_{76}$. Computational
                                  characterization of larger actinide
                                  endohedral fullerenes  . . . . . . . . . 
             Ilana Y. Kanal and   
              John A. Keith and   
          Geoffrey R. Hutchison   A sobering assessment of small-molecule
                                  force field methods for low energy
                                  conformer predictio