Table of contents for issues of International Journal of Quantum Chemistry

Last update: Fri Oct 13 11:36:27 MDT 2017                Valid HTML 3.2!

Volume 61, Number 3, January 20, 1997
Volume 63, Number 1, May 15, 1997
Volume 76, Number 1, January 5, 2000
Volume 76, Number 2, January 15, 2000
Volume 76, Number 3, January 20, 2000
Volume 76, Number 4, February 5, 2000
Volume 76, Number 5, February 15, 2000
Volume 76, Number 6, 2000
Volume 77, Number 1, 2000
Volume 77, Number 2, 2000
Volume 77, Number 3, 2000
Volume 77, Number 4, 2000
Volume 77, Number 5, 2000
Volume 77, Number 6, 2000
Volume 78, Number 1, 2000
Volume 78, Number 2, 2000
Volume 78, Number 3, 2000
Volume 78, Number 4, 2000
Volume 78, Number 5, 2000
Volume 78, Number 6, 2000
Volume 79, Number 1, 2000
Volume 79, Number 2, 2000
Volume 79, Number 3, 2000
Volume 79, Number 4, 2000
Volume 79, Number 5, 2000
Volume 79, Number 6, 2000
Volume 80, Number 1, 2000
Volume 80, Number 2, 2000
Volume 80, Number 3, 2000
Volume 80, Number 4--5, 2000
Volume 80, Number 6, 2000
Volume 81, Number 1, 2001
Volume 81, Number 2, 2001
Volume 81, Number 3, 2001
Volume 81, Number 4, 2001
Volume 81, Number 5, 2001
Volume 81, Number 6, 2001
Volume 82, Number 1, 2001
Volume 82, Number 2, 2001
Volume 82, Number 3, 2001
Volume 82, Number 4, 2001
Volume 83, Number 1, 2001
Volume 83, Number 2, 2001
Volume 83, Number 3-4, 2001
Volume 83, Number 5, 2001
Volume 83, Number 6, 2001
Volume 84, Number 1, 2001
Volume 84, Number 2, 2001
Volume 84, Number 3, 2001
Volume 84, Number 4, 2001
Volume 84, Number 5, 2001
Volume 84, Number 6, 2001
Volume 85, Number 1, 2001
Volume 85, Number 2, 2001
Volume 85, Number 3, 2001
Volume 85, Number 4--5, 2001
Volume 85, Number 6, 2001
Volume 86, Number 1, 2002
Volume 86, Number 2, 2002
Volume 86, Number 3, 2002
Volume 86, Number 4, 2002
Volume 86, Number 5, 2002
Volume 86, Number 6, 2002
Volume 87, Number 1, 2002
Volume 87, Number 2, 2002
Volume 87, Number 3, 2002
Volume 87, Number 4, 2002
Volume 87, Number 5, 2002
Volume 87, Number 6, 2002
Volume 88, Number 1, 2002
Volume 88, Number 2, 2002
Volume 88, Number 3, 2002
Volume 88, Number 4, June 15, 2002
Volume 88, Number 5, June 20, 2002
Volume 88, Number 6, 2002
Volume 89, Number 1, 2002
Volume 89, Number 2, 2002
Volume 89, Number 3, 2002
Volume 89, Number 4, 2002
Volume 89, Number 5, 2002
Volume 89, Number 6, 2002
Volume 90, Number 1, 2002
Volume 90, Number 2, 2002
Volume 90, Number 3, 2002
Volume 90, Number 4-5, 2002
Volume 90, Number 6, 2002
Volume 91, Number 1, 2003
Volume 91, Number 2, 2003
Volume 91, Number 3, 2003
Volume 91, Number 4, 2003
Volume 91, Number 5, 2003
Volume 91, Number 6, 2003
Volume 92, Number 1, March 5, 2003
Volume 92, Number 2, 2003
Volume 92, Number 3, April 5, 2003
Volume 92, Number 4, 2003
Volume 92, Number 5, 2003
Volume 92, Number 6, 2003
Volume 93, Number 1, 2003
Volume 93, Number 2, 2003
Volume 93, Number 3, 2003
Volume 93, Number 4, 2003
Volume 93, Number 5, 2003
Volume 93, Number 6, 2003
Volume 94, Number 1, 2003
Volume 94, Number 2, 2003
Volume 94, Number 3, 2003
Volume 94, Number 4, 2003
Volume 94, Number 5, 2003
Volume 94, Number 6, 2003
Volume 95, Number 1, 2003
Volume 95, Number 2, 2003
Volume 95, Number 3, 2003
Volume 95, Number 4--5, 2003
Volume 95, Number 6, 2003
Volume 96, Number 1, 2004
Volume 96, Number 2, 2004
Volume 96, Number 3, 2004
Volume 96, Number 4, 2004
Volume 96, Number 5, 2004
Volume 96, Number 6, 2004
Volume 97, Number 1, 2004
Volume 97, Number 2, 2004
Volume 97, Number 3, 2004
Volume 97, Number 4, 2004
Volume 97, Number 5, 2004
Volume 97, Number 6, 2004
Volume 98, Number 1, 2004
Volume 98, Number 2, 2004
Volume 98, Number 3, 2004
Volume 98, Number 4, 2004
Volume 98, Number 5, 2004
Volume 98, Number 6, 2004
Volume 99, Number 1, 2004
Volume 99, Number 2, 2004
Volume 99, Number 3, 2004
Volume 99, Number 4, 2004
Volume 99, Number 5, 2004
Volume 99, Number 6, 2004
Volume 100, Number 1, 2004
Volume 100, Number 2, 2004
Volume 100, Number 3, 2004
Volume 100, Number 4, 2004
Volume 100, Number 5, 2004
Volume 100, Number 6, 2004
Volume 101, Number 1, 2005
Volume 101, Number 2, 2005
Volume 101, Number 3, 2005
Volume 101, Number 4, 2005
Volume 101, Number 5, 2005
Volume 101, Number 6, 2005
Volume 102, Number 1, 2005
Volume 102, Number 2, 2005
Volume 102, Number 3, 2005
Volume 102, Number 4, 2005
Volume 102, Number 5, 2005
Volume 102, Number 6, 2005
Volume 103, Number 1, 2005
Volume 103, Number 2, 2005
Volume 103, Number 3, 2005
Volume 103, Number 4, 2005
Volume 103, Number 5, 2005
Volume 103, Number 6, 2005
Volume 104, Number 1, 2005
Volume 104, Number 2, 2005
Volume 104, Number 3, 2005
Volume 104, Number 4, 2005
Volume 104, Number 5, 2005
Volume 104, Number 6, 2005
Volume 105, Number 1, 2005
Volume 105, Number 2, 2005
Volume 105, Number 3, 2005
Volume 105, Number 4, 2005
Volume 105, Number 5, 2005
Volume 105, Number 6, 2005
Volume 106, Number 1, 2006
Volume 106, Number 2, 2006
Volume 106, Number 3, 2006
Volume 106, Number 4, 2006
Volume 106, Number 5, 2006
Volume 106, Number 6, 2006
Volume 106, Number 7, 2006
Volume 106, Number 8, 2006
Volume 106, Number 9, 2006
Volume 106, Number 10, 2006
Volume 106, Number 11, 2006
Volume 106, Number 12, 2006
Volume 106, Number 13, 2006
Volume 106, Number 14, 2006
Volume 106, Number 15, 2006
Volume 107, Number 1, 2007
Volume 107, Number 2, 2007
Volume 107, Number 3, 2007
Volume 107, Number 4, 2007
Volume 107, Number 5, 2007
Volume 107, Number 6, 2007
Volume 107, Number 7, 2007
Volume 107, Number 8, 2007
Volume 107, Number 9, 2007
Volume 107, Number 10, 2007
Volume 107, Number 11, 2007
Volume 107, Number 12, 2007
Volume 107, Number 13, 2007
Volume 107, Number 14, 2007
Volume 107, Number 15, 2007
Volume 108, Number 1, 2008
Volume 108, Number 2, 2008
Volume 108, Number 3, 2008
Volume 108, Number 4, 2008
Volume 108, Number 5, 2008
Volume 108, Number 6, 2008
Volume 108, Number 7, 2008
Volume 108, Number 8, 2008
Volume 108, Number 9, 2008
Volume 108, Number 10, 2008
Volume 108, Number 11, 2008
Volume 108, Number 12, 2008
Volume 108, Number 13, 2008
Volume 108, Number 14, 2008
Volume 108, Number 15, 2008
Volume 109, Number 1, 2009
Volume 109, Number 2, 2009
Volume 109, Number 3, 2009
Volume 109, Number 4, March 15, 2009
Volume 109, Number 5, 2009
Volume 109, Number 6, May, 2009
Volume 109, Number 7, 2009
Volume 109, Number 8, 2009
Volume 109, Number 9, 2009
Volume 109, Number 10, 2009
Volume 109, Number 11, 2009
Volume 109, Number 12, 2009
Volume 109, Number 13, November 5, 2009
Volume 109, Number 14, 2009
Volume 109, Number 15, 2009
Volume 110, Number 4, March 15, 2010
Volume 110, Number 5, April, 2010
Volume 110, Number 10, August 15, 2010
Volume 111, Number 12, October, 2011
Volume 111, Number 14, November 15, 2011
Volume 112, Number 10, May 15, 2012
Volume 28, Number 12, December, 1987
Volume 40, Number 6, June, 1999
Volume 45, Number 6, June, 2004


International Journal of Quantum Chemistry
Volume 61, Number 3, January 20, 1997

                  E. Romera and   
               J. S. Dehesa and   
                Toshikatsu Koga   Analytical Schwartz Density Applied to
                                  Heavy Two-Electron Ions  . . . . . . . . 525--531


International Journal of Quantum Chemistry
Volume 63, Number 1, May 15, 1997

           Alexei M. Frolov and   
           Vedene H. Smith, Jr.   Exact Finite Series for the Few-Body
                                  Auxiliary Functions  . . . . . . . . . . 269--278


International Journal of Quantum Chemistry
Volume 76, Number 1, January 5, 2000

            Humberto Soscun and   
    Javier Hernández and   
                Olga Castellano   Ab initio study of the topology of the
                                  charge distribution of
                                  H$_3$SiO(H)AlH$_3$ conformers  . . . . . 1--9
              A. S. Shalabi and   
                 E. M. Nour and   
              W. S. Abdel Halim   Characterization of van der Waals
                                  interaction potentials $ {D}_{4h} $ and
                                  $ {T}_d $ configurations of He$_4$ . . . 10--22
                Jikang Feng and   
                  Aimin Ren and   
               Weiquan Tian and   
                   Maofa Ge and   
                   Zhiru Li and   
              Chiachung Sun and   
                Xuehe Zheng and   
              Michael C. Zerner   Theoretical studies on the structure and
                                  electronic spectra of some isomeric
                                  fullerene derivatives C$_{60}$ O$_n$ $
                                  (n = 2, 3)$  . . . . . . . . . . . . . . 23--43
            Delano P. Chong and   
      Germán Cavigliasso   Density functional calculation of
                                  core-electron binding energies of
                                  isomers of C$_3$ H$_6$ O$_2$ and C$_3$
                                  H$_5$ NO . . . . . . . . . . . . . . . . 44--50
              Neng-Wu Zheng and   
                 Yu-Jie Sun and   
                   Tao Wang and   
                Dong-Xia Ma and   
                   Yi Zhang and   
                         Wei Su   Transition probability of lithium atom
                                  and lithiumlike ions with weakest bound
                                  electron wave functions and coupled
                                  equations  . . . . . . . . . . . . . . . 51--61
                    Cory C. Pye   An ab initio investigation of lithium
                                  ion hydration. II. Tetra- versus
                                  hexacoordination and halide complexes    62--76
               Xuefeng Wang and   
                    Qi-Zong Qin   Peroxide linkage N$_2$ O$_4$ molecule:
                                  Prediction of new ONOONO isomers . . . . 77--82
                  N. Flocke and   
                  T. G. Schmalz   IPM approach to Hubbard model.
                                  Applications and limitations of
                                  restricted CI calculations to ground
                                  states of some$ \pi $ networks
                                  containing fused $5$- and $6$-membered
                                  rings  . . . . . . . . . . . . . . . . . 83--98
                  A. K. Das and   
                T. K. Ghosh and   
                     D. Ray and   
            T. K. Mukherjee and   
                P. K. Mukherjee   Radial and angular correlations in
                                  doubly excited states: A time-dependent
                                  perturbation approach  . . . . . . . . . 99--104
              Reinaldo Pis Diez   Density functional study of small
                                  molybdenum clusters  . . . . . . . . . . 105--112

International Journal of Quantum Chemistry
Volume 76, Number 2, January 15, 2000

                      Anonymous   Klaus Rüdenberg . . . . . . . . . . . . . 113--113
              Michael C. Zerner   Introduction: Klaus Rüdenberg . . . . . . 115--130
                      Anonymous   List of participants . . . . . . . . . . 131--136
             Ch. Kolczewski and   
                    K. Fink and   
                   V. Staemmler   Ab initio calculation of the magnetic
                                  exchange coupling in linear oxo-bridged
                                  heterobinuclear complexes of titanium
                                  (III), vanadium (III), and chromium
                                  (III)  . . . . . . . . . . . . . . . . . 137--147
                  Wolfhard Koch   On Rüdenberg's integral approximations
                                  and their unrestricted and combined use
                                  in molecular orbital theories of
                                  Hartree--Fock type . . . . . . . . . . . 148--160
           Pinaki Chaudhury and   
            S. P. Bhattacharyya   Stochastic construction of reaction
                                  paths: A genetic algorithm-based
                                  approach . . . . . . . . . . . . . . . . 161--168
             Michael S. Lee and   
             Martin Head-Gordon   Extracting polarized atomic orbitals
                                  from molecular orbital calculations  . . 169--184
Vladimír Sychrovský and   
       Petr \vCársky and   
                   Hans Lischka   B$_k$ approximation applied to the
                                  multireference configuration interaction
                                  method . . . . . . . . . . . . . . . . . 185--196
              Piotr Skurski and   
            Maciej Gutowski and   
                    Jack Simons   On the possibility of binding of two
                                  electrons to dipole potentials . . . . . 197--204
           Tanja Van Mourik and   
           Thom H. Dunning, Jr.   Gaussian basis sets for use in
                                  correlated molecular calculations. VIII.
                                  Standard and augmented sextuple zeta
                                  correlation consistent basis sets for
                                  aluminum through argon . . . . . . . . . 205--221
László Von Szentpály   Modeling the charge dependence of total
                                  energy and its relevance to
                                  electrophilicity . . . . . . . . . . . . 222--234
         Eugene S. Kryachko and   
               David R. Yarkony   Diabatic bases and molecular properties  235--243
            E. O. Steinborn and   
           H. H. H. Homeier and   
                     I. Ema and   
                   R. Lopez and   
              G. Ramírez   Molecular calculations with $B$
                                  functions  . . . . . . . . . . . . . . . 244--251
            Roman F. Nalewajski   Integral constraint on the density
                                  functional for nonadditive kinetic
                                  energy in Kohn--Sham theory for
                                  subsystems . . . . . . . . . . . . . . . 252--258
         Thomas E. Sorensen and   
              Walter B. England   Valence States of BeO: Feynman's Way . . 259--279
          Ernst Joachim Weniger   Addition theorems as three-dimensional
                                  Taylor expansions  . . . . . . . . . . . 280--295

International Journal of Quantum Chemistry
Volume 76, Number 3, January 20, 2000

               Karina Sendt and   
         Timothy W. Schmidt and   
              George B. Bacskay   Quantum chemical studies of the
                                  potential energy surfaces and
                                  vibrational frequencies of the $ \tilde
                                  {X}({}^1 {A}^\prime) $, $ \tilde
                                  {a}({}^3 {A}^{\prime \prime }) $ and $
                                  \tilde {A}({}^1 {A}^{\prime \prime }) $
                                  states of CHCl and CFCl  . . . . . . . . 297--305
        Björn Forsberg and   
                     Zhi He and   
                    Yuan He and   
                  Dieter Cremer   Convergence behavior of the
                                  Mòller--Plesset perturbation series: Use
                                  of Feenberg scaling for the exclusion of
                                  backdoor intruder states . . . . . . . . 306--330
                  Morris Krauss   Ab initio structures of metalloenzyme
                                  active sites: Application to
                                  metalloglutathione transferase . . . . . 331--340
            Ryan M. Minikis and   
                  Jan H. Jensen   Toward a general theory of hydrogen
                                  bonding: A study of hydrogen bonds
                                  involving H$_2$ O and HF . . . . . . . . 341--358
                    M. Dolg and   
                     W. Liu and   
                     S. Kalvoda   Performance of relativistic density
                                  functional and ab initio pseudopotential
                                  approaches for systems with high-spin
                                  multiplicities: Gadolinium diatomics GdX
                                  (X = H, N, O, F, P, S, Cl, Gd) . . . . . 359--370
        Markus Pernpointner and   
        Peter Schwerdtfeger and   
                  Bernd A. Hess   Accurate electric field gradients for
                                  the coinage metal chlorides using the
                                  PCNQM method . . . . . . . . . . . . . . 371--384
                    Peter Fulde   Ground-state wave functions and energies
                                  of solids  . . . . . . . . . . . . . . . 385--395
              Takeshi Yanai and   
            Kazuhiro Ishida and   
            Haruyuki Nakano and   
                 Kimihiko Hirao   New algorithm for electron repulsion
                                  integrals oriented to the general
                                  contraction scheme . . . . . . . . . . . 396--406
            O. V. Gritsenko and   
          P. R. T. Schipper and   
                 E. J. Baerends   Ensuring proper short-range and
                                  asymptotic behavior of the
                                  exchange-correlation Kohn--Sham
                                  potential by modeling with a statistical
                                  average of different orbital model
                                  potentials . . . . . . . . . . . . . . . 407--419
                P. Scheurer and   
               W. H. E. Schwarz   Externally localized molecular orbitals:
                                  A numerical investigation of
                                  localization degeneracy  . . . . . . . . 420--427
                P. Scheurer and   
               W. H. E. Schwarz   Continuous degeneracy of sets of
                                  localized orbitals . . . . . . . . . . . 428--433
         Michael W. Schmidt and   
             Mark S. Gordon and   
                 Jerry A. Boatz   Cubic fuels? . . . . . . . . . . . . . . 434--446
             Pablo J. Bruna and   
                Friedrich Grein   The electron-spin magnetic moments
                                  ($g$-factors) of C$_2^-$, N$_2^-$,
                                  O$_2^-$, and F$_2^-$ and corresponding
                                  M$^+$ X$_2^-$ radicals (M = alkali
                                  metal) . . . . . . . . . . . . . . . . . 447--457
          Javier Fdez. Sanz and   
          Carmen J. Calzado and   
         Antonio Márquez   DFT \em versus CI determination of the
                                  electron-transfer matrix element in some
                                  case examples  . . . . . . . . . . . . . 458--463
             Michael P. Barnett   Symbolic calculation of auxiliary
                                  functions for molecular integrals over
                                  Slater orbitals  . . . . . . . . . . . . 464--472

International Journal of Quantum Chemistry
Volume 76, Number 4, February 5, 2000

                Dirk Andrae and   
              Markus Reiher and   
                  Juergen Hinze   Numerical electronic structure
                                  calculations for atoms. II. Generalized
                                  variable transformation and relativistic
                                  calculations . . . . . . . . . . . . . . 473--499
                Yujun Zheng and   
                 Xizhang Yi and   
                     Daren Guan   Rotationally inelastic molecule-surface
                                  scattering: dynamical lie algebraic
                                  method . . . . . . . . . . . . . . . . . 500--510
              L. N. Kantorovich   Application of the group function theory
                                  to infinite systems  . . . . . . . . . . 511--534
               D. Belmiloud and   
                       M. Jacon   Rotation-vibration energy levels from
                                  recent potential energy surfaces for the
                                  ground electronic states of NO$_2$ and
                                  H$_2$ O  . . . . . . . . . . . . . . . . 535--540
                 Cheng Chen and   
                Shuang-Fuh Shyu   Conformers and intramolecular hydrogen
                                  bonding of the oxalic acid monomer and
                                  its anions . . . . . . . . . . . . . . . 541--551
         Dominique Dehareng and   
               Georges Dive and   
                 Alec Moradpour   Ab initio study of organic mixed valency 552--573
           Kazuyoshi Tanaka and   
               Mayumi Okada and   
               Yuanhe Huang and   
               Takao Yoshii and   
                    Akihiro Ito   An instability condition for the
                                  Hartree--Fock solution of the infinite
                                  one-dimensional system with two-crossing
                                  bands. I. Singlet-instability check of
                                  metallic carbon nanotube . . . . . . . . 574--582
                      Anonymous   The International Academy of Quantum
                                  Molecular Science elected the following
                                  new members  . . . . . . . . . . . . . . 583--583

International Journal of Quantum Chemistry
Volume 76, Number 5, February 15, 2000

              Jin-Quan Chen and   
              Peng-Dong Fan and   
                   Josef Paldus   Algebraic solutions for point groups:
                                  Cubic groups $G$ in the group chain $ G
                                  \supset T \supset D_2 \supset C_2$ . . . 585--599
             L. E. Dardenne and   
                N. Makiuchi and   
       L. A. C. Malbouisson and   
                J. D. M. Vianna   Multiplicity, instability, and SCF
                                  convergence problems in Hartree--Fock
                                  solutions  . . . . . . . . . . . . . . . 600--610
                Ivan Gutman and   
            Sandi Klav\vzar and   
                 Amal Rajapakse   Average distances in square-cell
                                  configurations . . . . . . . . . . . . . 611--617
Zeynel Yalçìn and   
       Metìn Akta\cs and   
       Mehmet \cSìm\csek   Exact solutions of the Schrödinger
                                  equation for $^{1, 3}$ S states of the
                                  atom with Fues-Kratzer-type potential    618--625
                   Simon Petrie   Do branched structures exist for
                                  cyanide-containing magnesium compounds?
                                  Computational studies on a range of
                                  mixed-ligand compounds XMg(CN) (X = F,
                                  Cl, OH, SH, NH$_2$, CH$_3$, CN)  . . . . 626--642
             Peter Politzer and   
             Jane S. Murray and   
               Fakher Abu-Awwad   Prediction of solvation free energies
                                  from computed properties of solute
                                  molecular surfaces . . . . . . . . . . . 643--647
               N. Jayakumar and   
                 P. Kolandaivel   Studies of isomer stability using the
                                  maximum hardness principle (MHP) . . . . 648--655
              Deng Wensheng and   
               Gou Bingcong and   
                 Han Lihong and   
                     Li Qianshu   Energies, fine structures, and
                                  transition rates of the core-excited
                                  states in BeII . . . . . . . . . . . . . 656--661
             P. Kolandaivel and   
                    N. Suba and   
                K. Senthilkumar   Study of chemical bonding in H$_2$ and
                                  HF molecules: Wave function and density
                                  functional theory (DFT) parameters
                                  approach . . . . . . . . . . . . . . . . 662--669
            Howard E. Alper and   
                 Peter Politzer   Molecular dynamics simulations of the
                                  temperature-dependent behavior of
                                  aluminum, copper, and platinum . . . . . 670--676

International Journal of Quantum Chemistry
Volume 76, Number 6, 2000

            Noriyuki Kurita and   
             Masahiro Araki and   
                Kenji Nakao and   
                Kinya Kobayashi   Density functional study for stacking
                                  energy of cytosine dimer: Ab initio MO
                                  calculations based on Slater-type basis
                                  set  . . . . . . . . . . . . . . . . . . 677--685
                   Ying Xue and   
                Daiqian Xie and   
                     Guosen Yan   Density functional theory studies on
                                  molecular structure and IR spectra of
                                  $9$-methyladenine: A scaled quantum
                                  mechanical force field approach  . . . . 686--699
             P. S. Kushwaha and   
                   P. C. Mishra   Relationship of hydrogen bonding energy
                                  with electrostatic and polarization
                                  energies and molecular electrostatic
                                  potentials for amino acids: An
                                  evaluation of the lock and key model . . 700--713
                 Fahmi Himo and   
           Leif A. Eriksson and   
   Margareta R. A. Blomberg and   
             Per E. M. Siegbahn   Substituent effects on OH bond strength
                                  and hyperfine properties of phenol, as
                                  model for modified tyrosyl radicals in
                                  proteins . . . . . . . . . . . . . . . . 714--723
                  Michael Meyer   Ab initio study of flavonoids  . . . . . 724--732
            Marjan Vra\vcko and   
            Marjana Novi\vc and   
                   Marko Perdih   Chemometrical treatment of electronic
                                  structures of $ 28 $ flavonoid
                                  derivatives  . . . . . . . . . . . . . . 733--743
   Luciana J. O. Figueiredo and   
               O. A. C. Antunes   Chemometric classification of HIV-$1$
                                  protease inhibitors  . . . . . . . . . . 744--755
              Paul G. Mezey and   
              Kenichi Fukui and   
                Shigeru Arimoto   Treatment of small deformations of
                                  polyhedral shapes of functional group
                                  distributions in biomolecules  . . . . . 756--761


International Journal of Quantum Chemistry
Volume 77, Number 1, 2000

          Notker Rösch and   
                Yngve Öhrn   Introduction: Michael C. Zerner  . . . . 1--2
                      Anonymous   Bibliography of Michael C. Zerner  . . . 3--15
        Alexei A. Stuchebrukhov   Ab initio calculations of long-distance
                                  electron tunneling in organometallic
                                  systems of biological origin . . . . . . 16--26
        Arjan van der Vaart and   
           Kenneth M. Merz, Jr.   Charge transfer in biologically
                                  important molecules: comparison of
                                  high-level ab initio and semiempirical
                                  methods  . . . . . . . . . . . . . . . . 27--43
            Marek \vStrajbl and   
         Jan Florián and   
                  Arieh Warshel   Ab initio/LD studies of chemical
                                  reactions in solution: Reference
                                  free-energy surfaces for acylation
                                  reactions occurring in serine and
                                  cysteine proteases . . . . . . . . . . . 44--53
                     Gilda Loew   Structure, spectra, and function of heme
                                  sites  . . . . . . . . . . . . . . . . . 54--70
                   Karl Jug and   
                  Heiko Gerwens   QCMEE study of the reductive
                                  half-reaction of glucose oxidase . . . . 71--81
          Andrew D. Daniels and   
        Gustavo E. Scuseria and   
      Ödön Farkas and   
           H. Bernhard Schlegel   Geometry optimization of Kringle 1 of
                                  plasminogen using the PM3 semiempirical
                                  method . . . . . . . . . . . . . . . . . 82--89
               Jooyoung Lee and   
                  Adam Liwo and   
           Daniel R. Ripoll and   
          Jaroslaw Pillardy and   
        Jeffrey A. Saunders and   
          Kenneth D. Gibson and   
             Harold A. Scheraga   Hierarchical energy-based approach to
                                  protein-structure prediction: Blind-test
                                  evaluation with CASP3 targets  . . . . . 90--117
      Juan Carlos Del Valle and   
              Michael Kasha and   
          Javier Catalán   The singular coincidence of fluorescence
                                  spectra of the anionic and cationic
                                  species formed by the respective
                                  deprotonated and protonated
                                  pyrido-pyrrolo bases . . . . . . . . . . 118--127
                 Janusz Rak and   
       Alexander A. Voityuk and   
              Notker Rösch   Energetics of the splitting of
                                  pyrimidine photodimers induced by
                                  electron transfer to rhodium(III)
                                  complexes. A quantum chemical study  . . 128--138
           Ana Damjanovi\'c and   
              Thorsten Ritz and   
                 Klaus Schulten   Excitation energy trapping by the
                                  reaction center of \em Rhodobacter
                                  Sphaeroides  . . . . . . . . . . . . . . 139--151
              Arthur A. Low and   
                Michael B. Hall   Benzene chromium tricarbonyl revisited:
                                  Theoretical study of the structure and
                                  dynamics of ($
                                  \eta^6$-C$_6$H$_6$)Cr(CO)$_3$  . . . . . 152--160
             I. Vedernikova and   
                 E. Proynov and   
                 D. Salahub and   
                     A. Haemers   Local atomic and orbital reactivity
                                  indices from density functional
                                  calculations for hydrogen-bonded
                                  1,2-dihydroxybenzene . . . . . . . . . . 161--173
     R. Sankararamakrishnan and   
                K. Konvicka and   
               E. L. Mehler and   
                   H. Weinstein   Solvation in simulated annealing and
                                  high-temperature molecular dynamics of
                                  proteins: A restrained water droplet
                                  model  . . . . . . . . . . . . . . . . . 174--186
          Janet E. Del Bene and   
                  John D. Watts   Base properties of H$_2$CO in the
                                  excited $^3 n \rightarrow \pi *$ state   187--191
              Sylvio Canuto and   
                Kaline Coutinho   From hydrogen bond to bulk: Solvation
                                  analysis of the $n$-$ \pi $ * transition
                                  of formaldehyde in water . . . . . . . . 192--198
                    M. Aida and   
                H. Yamataka and   
                      M. Dupuis   Critical assessment of the hybrid
                                  QM/MM-pol-vib approach: Small water
                                  clusters using polarizable flexible
                                  water potentials . . . . . . . . . . . . 199--210
           Agris Klimk\=ans and   
                   Sven Larsson   Vibrational model for electron transfer
                                  in the limit of small activation
                                  barriers . . . . . . . . . . . . . . . . 211--220
   Solvejg Jòrgensen and   
              Kurt V. Mikkelsen   Proton transfer reactions in solution    221--239
               M. K. Shukla and   
                 J. Leszczynski   Investigations of the excited-state
                                  properties of isocytosine: An ab initio
                                  approach . . . . . . . . . . . . . . . . 240--254
             Marshall D. Newton   Modeling donor/acceptor interactions:
                                  Combined roles of theory and computation 255--263
                   Jiabo Li and   
      Christopher J. Cramer and   
              Donald G. Truhlar   Two-response-time model based on
                                  CM2/INDO/S2 electrostatic potentials for
                                  the dielectric polarization component of
                                  solvatochromic shifts on vertical
                                  excitation energies  . . . . . . . . . . 264--280
                Xiangzhu Li and   
                   Josef Paldus   Effect of spin contamination on the
                                  prediction of barrier heights by
                                  coupled-cluster theory: F $+$ H$_2$ $
                                  \rightarrow $ HF $+$ H reaction  . . . . 281--290
            Tapan K. Ghanty and   
             Ernest R. Davidson   Theoretical investigation of electronic
                                  structure and ESR hyperfine parameters
                                  for the CuH$^+$ molecule . . . . . . . . 291--300
     Mauricio Coutinho-Neto and   
               Erik Deumens and   
                Yngve Öhrn   Selective bond breaking in H+HOD
                                  reaction . . . . . . . . . . . . . . . . 301--304
          Jürgen Gauss and   
                John F. Stanton   Equilibrium structure of LiCCH . . . . . 305--310
            Laura Gagliardi and   
        Stefano Evangelisti and   
        Anders Bernhardsson and   
               Roland Lindh and   
             Björn O. Roos   Dissociation reaction of N$_8$
                                  azapentalene to 4N$_2$: A theoretical
                                  study  . . . . . . . . . . . . . . . . . 311--315
       Viktor N. Staroverov and   
             Ernest R. Davidson   Electron distributions in radicals . . . 316--323
             Pablo J. Bruna and   
                Friedrich Grein   Comparing electron-spin $g$-tensor
                                  results of first-row radicals with those
                                  of higher rows . . . . . . . . . . . . . 324--335
             Peter Politzer and   
                       Pat Lane   Kohn--Sham studies of oxygen systems . . 336--340
          Hiroshi Nakatsuji and   
                   Zhen-Ming Hu   Mechanism of methanol synthesis on
                                  Cu(100) and Zn/Cu(100) surfaces:
                                  Comparative dipped adcluster model study 341--349
                   John D. Head   A vibrational analysis with Fermi
                                  resonances for methoxy adsorption on
                                  Cu(111) using ab initio cluster
                                  calculations . . . . . . . . . . . . . . 350--357
              John R. Sabin and   
              S. B. Trickey and   
             S. Peter Apell and   
                  J. Oddershede   Molecular shape, capacitance, and
                                  chemical hardness  . . . . . . . . . . . 358--366
             David A. Micha and   
                     Zhigang Yi   Molecular photoexcitation in a medium:
                                  Density operator approach  . . . . . . . 367--375
           Minhhuy Hô and   
        Hartmut L. Schmider and   
           Donald F. Weaver and   
       Vedene H. Smith, Jr. and   
             Robin P. Sagar and   
            Rodolfo O. Esquivel   Shannon entropy of chemical changes: $
                                  {S_N}_2 $ displacement reactions . . . . 376--382
     Peder Thusgaard Ruhoff and   
                 Mark A. Ratner   Algorithms for computing Franck--Condon
                                  overlap integrals  . . . . . . . . . . . 383--392
           Kevin L. Shuford and   
              Jeffrey L. Krause   Quantum control of charge carriers in
                                  quantum wells  . . . . . . . . . . . . . 393--402
      Andrés Cedillo and   
        Pratim K. Chattaraj and   
                 Robert G. Parr   Atoms-in-molecules partitioning of a
                                  molecular density  . . . . . . . . . . . 403--407
              Dong-Kyun Seo and   
            Garegin Papoian and   
                 Roald Hoffmann   Generalized perturbational molecular
                                  orbital (PMO) theory . . . . . . . . . . 408--420
          Thomas R. Cundari and   
                   Jun Deng and   
                      Wentao Fu   PM3(tm) parameterization using genetic
                                  algorithms . . . . . . . . . . . . . . . 421--432
          Yasuyuki Ishikawa and   
        Marius Jonas Vilkas and   
                     Konrad Koc   Relativistic multireference
                                  Mòller--Plesset perturbation theory
                                  calculations for siliconlike ions  . . . 433--445
  Jürgen Mählmann and   
              Martin Klessinger   Zero-field splitting calculations based
                                  on semiempirical MR-CI wave functions    446--453
                    Anders Broo   Theoretical characterization of a
                                  multifunctional electrooptical molecular
                                  device: Photochemical ring-opening
                                  mechanism of indolinospirobenzopyran . . 454--467
           Hendrik J. Monkhorst   On the wanderings of a quantum chemist
                                  in the world of fusion power and
                                  politics . . . . . . . . . . . . . . . . 468--472
                Bodo Martin and   
               Peter Gedeck and   
                  Timothy Clark   Additive NDDO-based atomic
                                  polarizability model . . . . . . . . . . 473--497
                      Anonymous   List of participants . . . . . . . . . . 498--507
                      Anonymous   Michael C. Zerner  . . . . . . . . . . . ix--ix

International Journal of Quantum Chemistry
Volume 77, Number 2, 2000

  A. Corella-Madueño and   
                R. A. Rosas and   
         J. L. Marín and   
                       R. Riera   Two-electron atomic systems confined
                                  within spheroidal boxes  . . . . . . . . 509--515
             J.-P. Blaudeau and   
              S. R. Brozell and   
                 S. Matsika and   
                   Z. Zhang and   
                   R. M. Pitzer   Atomic orbital basis sets for use with
                                  effective core potentials  . . . . . . . 516--520
                   R. K. Nesbet   Exchange and correlation energy in
                                  density functional theory  . . . . . . . 521--525
             Erik Sjöqvist   Degree of electron-nuclear entanglement
                                  in molecular states  . . . . . . . . . . 526--533
                   V. Gineityte   Generalization of the Dewar formula for
                                  total energies of molecules  . . . . . . 534--543
             Gregori Ujaque and   
              Feliu Maseras and   
    Agustí Lledós   A comparative study of DFT and
                                  traditional ab initio methodologies on
                                  the OsO$_4$ molecule . . . . . . . . . . 544--551
                Patrick Fischer   Numerical solution of eigenvalue
                                  problems by means of a wavelet-based
                                  Lanczos decomposition  . . . . . . . . . 552--562
     Prakashan P. Korambath and   
   ``Babu'' B. K. Singaraju and   
                Shashi P. Karna   Ab initio molecular orbital theory study
                                  of GaAs clusters: The geometry . . . . . 563--573
             Rama K. Mishra and   
              Ying-Ting Lin and   
                  Shyi-Long Lee   Nonlinear optical study of the five IPR
                                  isomers of C$_{78}$ generated by capping
                                  C$_{72}$ through C$_6$ . . . . . . . . . 574--579
                A. I. Panin and   
                    A. V. Tulub   Electronic structure of cations X\bond
                                  OH$_2^+$ (X = C, N, O) . . . . . . . . . 580--588
         R. C. Binning, Jr. and   
            Meng-Sheng Liao and   
          Carlos R. Cabrera and   
          Yasuyuki Ishikawa and   
                Hakim Iddir and   
                Renxuan Liu and   
              E. S. Smotkin and   
Antonio J. Aldykiewicz, Jr. and   
               Deborah J. Myers   Density functional calculations on CO
                                  attached to Pt$_n$ Ru$_{(10 - n)}$ ($ n
                                  = 6 {\rm - -}10$) clusters . . . . . . . 589--598

International Journal of Quantum Chemistry
Volume 77, Number 3, 2000

 M. P. Béccar Varela and   
               M. C. Caputo and   
              M. B. Ferraro and   
              P. Lazzeretti and   
              M. C. Mariani and   
                        D. Rial   Some mathematical properties of gauge
                                  transformations with respect to the
                                  Coulomb gauge: Variational analysis of
                                  an energy functional . . . . . . . . . . 599--606
              Atri Mukhopadhyay   On the structure of the Clifford algebra
                                  unitary group adapted states in the
                                  many-electron correlation problem  . . . 607--614
               Xiaoping Cao and   
                       Yan Wang   Analytical irreducible representation
                                  bases of the single and double
                                  icosahedral groups and their
                                  applications . . . . . . . . . . . . . . 615--624
         Michael S. Deleuze and   
            Barry T. Pickup and   
                David J. Wilton   Calculation of molecular response
                                  properties with the second-order coupled
                                  perturbed electron propagator  . . . . . 625--640
                      Henk Buck   Symmetry restrictions as starting point
                                  for the determination of geometric
                                  representations and the dynamics of
                                  cyclic$ \pi $ systems  . . . . . . . . . 641--650
       Viktor N. Staroverov and   
             Ernest R. Davidson   Charge densities for singlet and triplet
                                  electron pairs . . . . . . . . . . . . . 651--660
       Mauricio Alcolea Palafox   Scaling factors for the prediction of
                                  vibrational spectra. I. Benzene molecule 661--684
               David Robert and   
       Ramon Carbó-Dorca   General trends in atomic and nuclear
                                  quantum similarity measures  . . . . . . 685--692

International Journal of Quantum Chemistry
Volume 77, Number 4, 2000

            Josep Planelles and   
            Guillermo Peris and   
                   Josef Paldus   Reciprocal adjustment of approximate
                                  coupled cluster and configuration
                                  interaction approaches . . . . . . . . . 693--703
Adelio Matamala-Vásquez and   
                Josep Planelles   Algebraic approach to the asymmetric
                                  rigid rotor  . . . . . . . . . . . . . . 704--709
               Robert Ponec and   
               Alicia Torre and   
                  Luis Lain and   
          Roberto C. Bochicchio   Multicenter bonding in open-shell
                                  systems. A nonlinear population analysis
                                  approach . . . . . . . . . . . . . . . . 710--715
                C. Amovilli and   
                N. H. March and   
              T. Gál and   
                 Á. Nagy   Force-balance and differential equation
                                  for the ground-state electron density in
                                  atoms and molecules  . . . . . . . . . . 716--720
Adelio Matamala-Vásquez and   
                Jacek Karwowski   Commutator perturbation method in the
                                  study of vibrational-rotational spectra
                                  of diatomic molecules  . . . . . . . . . 721--726
        Andreas Göller and   
           Ulrich-Walter Grummt   Implementation of an NDDO/CI/SOS
                                  approach for second-order
                                  hyperpolarizabilities  . . . . . . . . . 727--760
                S. El-Taher and   
                Adel A. Mohamed   Theoretical study on peroxyl radical
                                  additions to methyl-substituted ethenes  761--771
                 P. C. Chen and   
                    F. M. Chang   Theoretical study on the molecular
                                  structures of toluene,
                                  para-fluorotoluene, para-chlorotoluene,
                                  and 4-methylpyridine and their sixfold
                                  internal rotational barriers . . . . . . 772--778
            M. G. Marmorino and   
                J. C. Schug and   
                  C. A. Beattie   Lower bound problems and bounds to
                                  atomic ionization energies . . . . . . . 779--784
          J. F. Rivas-Silva and   
 L. Rodríguez-Merino and   
                M. Berrondo and   
              A. Flores-Riveros   Ab initio calculations for absorption
                                  and emission energies of alkali halide
                                  crystals doped with thallium . . . . . . 785--790
               Yoshishige Okuno   Extension of solution-reaction-surface
                                  description to examination of
                                  nonequilibrium solvation effect for
                                  microsolvated reaction . . . . . . . . . 791--796
                   Erik Deumens   Book review  . . . . . . . . . . . . . . 797--797

International Journal of Quantum Chemistry
Volume 77, Number 5, 2000

                   A. Svane and   
            W. M. Temmerman and   
                  Z. Szotek and   
         J. Lægsgaard and   
                      H. Winter   Self-interaction-corrected
                                  local-spin-density calculations for rare
                                  earth materials  . . . . . . . . . . . . 799--813
               Stefan Kurth and   
                 John P. Perdew   Role of the exchange-correlation energy:
                                  Nature's glue  . . . . . . . . . . . . . 814--818
               Paul Ziesche and   
                Jianmin Tao and   
              Michael Seidl and   
                 John P. Perdew   How correlation suppresses density
                                  fluctuations in the uniform electron gas
                                  of one, two, or three dimensions . . . . 819--830
               D. R. Bowler and   
                 I. J. Bush and   
                   M. J. Gillan   Practical methods for ab initio
                                  calculations on thousands of atoms . . . 831--842
             Michael Springborg   Electronic and structural properties of
                                  extended-chain compounds and polymers    843--858
                 E. B. Starikov   Nucleic acids as objects of material
                                  science: Importance of quantum chemical
                                  and quantum mechanical studies . . . . . 859--870
                  D. Alf\`e and   
              G. A. de Wijs and   
                  G. Kresse and   
                   M. J. Gillan   Recent developments in ab initio
                                  thermodynamics . . . . . . . . . . . . . 871--879
          N. E. Christensen and   
                  D. L. Novikov   Electronic structure of materials under
                                  pressure . . . . . . . . . . . . . . . . 880--894
                  V. Milman and   
                 B. Winkler and   
                J. A. White and   
              C. J. Pickard and   
                M. C. Payne and   
          E. V. Akhmatskaya and   
                    R. H. Nobes   Electronic structure, properties, and
                                  phase stability of inorganic crystals: A
                                  pseudopotential plane-wave study . . . . 895--910
                    S. F. Matar   Local spin density functional
                                  investigations of the chemical bonding
                                  and of the magnetism in some uranium
                                  ternary intermetallic systems: How
                                  physics and chemistry can meet in the
                                  solid state  . . . . . . . . . . . . . . 911--926
                M. Defranceschi   Introduction . . . . . . . . . . . . . . v--v

International Journal of Quantum Chemistry
Volume 77, Number 6, 2000

                F. Willaime and   
                   A. Satta and   
                  M. Nastar and   
                     O. Le Bacq   Electronic structure calculations of
                                  vacancy parameters in transition metals:
                                  Impact on the bcc self-diffusion anomaly 927--939
           Leonard Kleinman and   
                 D. M. Bylander   Full potential calculations of the
                                  spiral spin density wave ground state of
                                  $ \gamma $-Fe  . . . . . . . . . . . . . 940--950
              Lucia Reining and   
               Olivia Pulci and   
           Maurizia Palummo and   
                 Giovanni Onida   First-principles calculations of
                                  electronic excitations in clusters . . . 951--960
   Sara López-Moraza and   
                 Luis Seijo and   
       Zoila Barandiarán   Structure and spectroscopy of Cr$^{3+}$
                                  defects in KMgF$_3$, KZnF$_3$, and
                                  CsCaF$_3$ crystals. An ab initio model
                                  potential embedded cluster study . . . . 961--972
                 F. Bassani and   
             G. C. La Rocca and   
               V. M. Agranovich   Organic-inorganic junctions and
                                  microcavities: New effects and
                                  applications . . . . . . . . . . . . . . 973--981
                       M. Gupta   Electronic structure of hydrogen storage
                                  materials  . . . . . . . . . . . . . . . 982--990
       Vanina Louis-Achille and   
           Laurent De Windt and   
          Mireille Defranceschi   Electronic structure of minerals: The
                                  apatite group as a relevant example  . . 991--1006
                   Volker Eyert   Basic notions and applications of the
                                  augmented spherical wave method  . . . . 1007--1031
                  C. Pisani and   
                  R. Dovesi and   
                  C. Roetti and   
                 M. Caus\`a and   
                 R. Orlando and   
                 S. Casassa and   
                 V. R. Saunders   \sc Crystal and \sc Embed, two
                                  computational tools for the ab initio
                                  study of electronic properties of
                                  crystals . . . . . . . . . . . . . . . . 1032--1048
                    N. H. March   Electron theory related to mechanical
                                  properties of condensed phases . . . . . 1049--1059


International Journal of Quantum Chemistry
Volume 78, Number 1, 2000

              B. L. Burrows and   
                  S. G. Davison   Binomial Green functions . . . . . . . . 1--4
                J. P. Colpa and   
                    F. P. Temme   Schur functions over polyhedral
                                  lattice-point models: Contrasts in
                                  determinacy criteria for $ ((\lambda_1
                                  \lambda_2) \vdash n) $ vs. $ ((\lambda_1
                                  \lambda_2, \cdots, \lambda_{m \leq (n /
                                  2)}) \vdash n) $ partite SU($m$) $
                                  \times $ \cal S$_n$ group embeddings:
                                  SU($m$) $ \times $ \cal S$_8$ $
                                  \downarrow $ \cal D$_4$ spin symmetry of
                                  [H$^{11}$B]  . . . . . . . . . . . . . . 5--14
             J. C. Pinheiro and   
                F. E. Jorge and   
             E. V. R. de Castro   An improved generator coordinate
                                  Hartree--Fock method applied to the
                                  choice of contracted Gaussian basis sets
                                  for first-row diatomic molecules . . . . 15--23
               Fabio E. Penotti   On the identification of
                                  symmetry-forbidden spin subspaces for
                                  configurations employing nonorthogonal
                                  orbitals . . . . . . . . . . . . . . . . 24--31
               Dongju Zhang and   
             Bingyou Zhuang and   
               Dacheng Feng and   
                    Chengbu Liu   Theoretical study of self-exchange
                                  electron-transfer reactions for the
                                  M(H$_2$O) (M = V, Cr, Mn, and Fe)
                                  systems  . . . . . . . . . . . . . . . . 32--41
           Willian R. Rocha and   
           Wagner B. De Almeida   Insertion reaction of propene into
                                  Rh\bondH bond in HRh(CO)(PH$_3$)$_2$
                                  (C$_3$ H$_6$) compound: A density
                                  functional study . . . . . . . . . . . . 42--51
        Rafie H. Abu-Eittah and   
               Yahya M. Ibrahim   Experimental and theoretical study of
                                  the electronic absorption spectra of
                                  some 1,2-benzoquinone diazides:
                                  Closed-open tautomerism  . . . . . . . . 52--62
             Brian T. Sutcliffe   Book review  . . . . . . . . . . . . . . 63--64
               Neil S. Sullivan   Book review  . . . . . . . . . . . . . . 65--66
               Neil S. Sullivan   Book review  . . . . . . . . . . . . . . 67--68
                      Anonymous   Erratum  . . . . . . . . . . . . . . . . 69--69

International Journal of Quantum Chemistry
Volume 78, Number 2, 2000

                    F. P. Temme   Cayleyan \cal S$_n$-encoded SU(2)$
                                  \times $\cal S$_n$ $ \downarrow {\cal
                                  {G}}$ embeddings: Nuclear spin
                                  permutation symmetries via polyhedral
                                  lattice-point models, for modulo-$i$ $
                                  \chi ({\cal {C}}_i({\cal {S}}_n
                                  \downarrow {\cal G}))$ combinatorial
                                  invariance sets  . . . . . . . . . . . . 71--82
   J. Fernández Rico and   
     J. J. Fernández and   
                     I. Ema and   
            R. López and   
              G. Ramírez   Master formulas for two- and
                                  three-center one-electron integrals
                                  involving Cartesian GTO, STO, and BTO    83--93
                 Jinshan Li and   
                Heming Xiao and   
                   Haishan Dong   Theoretical study on intermolecular
                                  interaction of epoxyethane dimer . . . . 94--98
                 M. A. Mora and   
              Laura Galicia and   
        Humberto Vázquez   Electronic structure and conformation of
                                  aniline and meta-chloroaniline dimers    99--111
                Yuan-Jie Ye and   
                      Yan Jiang   Electronic structures and long-range
                                  electron transfer through DNA molecules  112--130
                    H. Reis and   
         M. G. Papadopoulos and   
                    I. Boustani   DFT calculations of static dipole
                                  polarizabilities and
                                  hyperpolarizabilities for the boron
                                  clusters B$_n$ ($ n = 3 {\rm - -}8, 10$) 131--135

International Journal of Quantum Chemistry
Volume 78, Number 3, 2000

   J. Fernández Rico and   
     J. J. Fernández and   
            R. López and   
              G. Ramírez   Molecular integrals for Gaussian and
                                  exponential-type functions: Shift
                                  operators  . . . . . . . . . . . . . . . 137--145
             I. I. Guseinov and   
                  B. A. Mamedov   On the calculation of arbitrary
                                  multielectron molecular integrals over
                                  Slater-type orbitals using recurrence
                                  relations for overlap integrals I.
                                  Single-center expansion method . . . . . 146--152
                  Shuhua Li and   
                    Jing Ma and   
                Yuansheng Jiang   Pair-correlated configuration
                                  interaction method and its approximate
                                  version for solving the electron
                                  correlation problem in molecules . . . . 153--167
            Roman F. Nalewajski   Charge sensitivities of the externally
                                  interacting open reactants . . . . . . . 168--178
                      Henk Buck   Odd-membered C$_2 v$ $ \pi $-cyclic
                                  mono- and dications with internal
                                  cross-linking. A Hückel approach for the
                                  description of antiaromaticity . . . . . 179--185
               Zhengyu Zhou and   
                  Aiping Fu and   
                     Dongmei Du   Studies on density functional theory for
                                  the electron-transfer reaction mechanism
                                  between M-C$_6$H$_6$ and
                                  M$^+$-C$_6$H$_6$ complexes in the gas
                                  phase  . . . . . . . . . . . . . . . . . 186--194
      Benjamin B. Braunheim and   
      Carey K. Bagdassarian and   
            Vern L. Schramm and   
             Steven D. Schwartz   Quantum neural networks can predict
                                  binding free energies for enzymatic
                                  inhibitors . . . . . . . . . . . . . . . 195--204

International Journal of Quantum Chemistry
Volume 78, Number 4, 2000

            Yngve Öhrn and   
                  John R. Sabin   Michael Charles Zerner . . . . . . . . . 205--205
          Tidjani Négadi   On the planar periodic table . . . . . . 206--211
                Werner Obermayr   Method for performing LCAO band
                                  structure calculations in crystalline
                                  solids: Application to rubidium  . . . . 212--225
        Clifford E. Dykstra and   
             Ernest R. Davidson   Enhanced second-order treatment of
                                  electron pair correlation  . . . . . . . 226--236
                     Yue Wu and   
             Hong Gang Zhao and   
               Xiaoping Liu and   
                  Jiping Li and   
                Kaihai Yang and   
                    Hong Bin He   Evaluation of molecular moments by three
                                  methods  . . . . . . . . . . . . . . . . 237--244
                    Ming Li and   
                 Rugang Xie and   
                Changwei Hu and   
                   Xin Wang and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of aromatic
                                  ketones catalyzed by chiral cyclic
                                  sulfur-containing oxazaborolidines. Part
                                  1. Structures and properties of
                                  catalysts  . . . . . . . . . . . . . . . 245--251
                    Ming Li and   
                 Rugang Xie and   
              Shuanghe Tian and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of aromatic
                                  ketones catalyzed by chiral cyclic
                                  sulfur-containing oxazaborolidines. Part
                                  2. Structures of catalyst-borane-ketone
                                  adducts  . . . . . . . . . . . . . . . . 252--260
                    Ming Li and   
                 Rugang Xie and   
                 Xairong Hu and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of aromatic
                                  ketones catalyzed by chiral cyclic
                                  sulfur-containing oxazaborolidines. Part
                                  3. Structures of catalyst-alkoxyborane
                                  adducts  . . . . . . . . . . . . . . . . 261--268
                   Yuhui Lu and   
                Daiqian Xie and   
                     Guosen Yan   A potential energy surface for the
                                  electronic ground state of CO$_2$  . . . 269--280
               Yu-Fang Zhou and   
                   Cheng-Bu Liu   Ab initio study of ice catalyzation of
                                  HOCl + HCl reaction  . . . . . . . . . . 281--284
            Hua Liang Jiang and   
             Xiao Qin Huang and   
               Suo Bao Rong and   
               Xiao Min Luo and   
            Jian Zhong Chen and   
                   Yun Tang and   
              Kai Xian Chen and   
              You Cheng Zhu and   
               Wen Qiao Jin and   
              Zhi Qiang Chi and   
                  Ru Yun Ji and   
                       Yang Cao   Theoretical studies on opioid receptors
                                  and ligands. I. Molecular modeling and
                                  QSAR studies on the interaction
                                  mechanism of fentanyl analogs binding
                                  to$ \mu $-opioid receptor  . . . . . . . 285--293

International Journal of Quantum Chemistry
Volume 78, Number 5, 2000

                Benhui Yang and   
                   Keli Han and   
                  Shiliang Ding   Dynamical Lie algebraic approach to
                                  energy transfer of the scattering system
                                  A + BC . . . . . . . . . . . . . . . . . 295--302
             Eugene S. Kryachko   Explicit expression for the leaky
                                  aquifer function . . . . . . . . . . . . 303--305
              L. N. Kantorovich   Derivation of atomistic models for
                                  lattices consisting of weakly
                                  overlapping structural elements  . . . . 306--330
              Shu-Chung Liu and   
                 Li-Da Tong and   
                  Yeong-Nan Yeh   Trees with the minimum Wiener number . . 331--340
                Zhixin Qian and   
                   Viraht Sahni   Time-dependent differential virial
                                  theorems . . . . . . . . . . . . . . . . 341--347
            David M. Bishop and   
              Ahmed Bouferguene   Visualization of electronic and
                                  vibrational polarizabilities and
                                  hyperpolarizabilities  . . . . . . . . . 348--377
               Fabio E. Penotti   On the electronic structure of Li$_2$
                                  (X$^1$) and its changes with
                                  internuclear distance  . . . . . . . . . 378--397
  Kailas Dasharath Sonawane and   
 Uddhavesh Bhaskar Sonavane and   
                Ravindra Tewari   Conformational flipping of the N(6)
                                  substituent in diprotonated
                                  N$_6$-(N-glycylcarbonyl)adenines: The
                                  role of N(6)H in purine-ring-protonated
                                  ureido adenines  . . . . . . . . . . . . 398--405

International Journal of Quantum Chemistry
Volume 78, Number 6, 2000

                  Jacob Katriel   Many-particle Dirac identities for
                                  arbitrary elementary spins . . . . . . . 407--411
               Kenneth G. Dyall   Relativistic electric and magnetic
                                  property operators for two-component
                                  transformed Hamiltonians . . . . . . . . 412--421
                  Aimin Ren and   
                Jikang Feng and   
                 Xiuyun Sun and   
                     Wei Li and   
               Weiquan Tian and   
              Chiachung Sun and   
                XueHe Zheng and   
              Michael C. Zerner   Theoretical investigation of the
                                  heterofullerenes C$_{59}$ N and C$_{69}$
                                  N and their dimers . . . . . . . . . . . 422--436
                       A. Salam   Retarded intermolecular interactions
                                  involving diamagnetic molecules  . . . . 437--442
                 Lixin Zhou and   
              Chaoyong Mang and   
              Yongfan Zhang and   
           Shengchang Xiang and   
                  Zunxing Huang   Theoretical predictions of the
                                  structure, gas-phase acidity, and
                                  aromaticity of tetrathiosquaric acid . . 443--449
                 Janos J. Ladik   Theoretical considerations on oncogene
                                  activation by chemical carcinogens and
                                  antioncogene inactivation by ionizing
                                  radiations: possibilities of hindrance
                                  of the initiation of cancer in the cell  450--458
                 Wen-Ge Han and   
             Marcus Elstner and   
             K. J. Jalkanen and   
          Thomas Frauenheim and   
            Sándor Suhai   Hybrid SCC-DFTB/molecular mechanical
                                  studies of H-bonded systems and of $
                                  {N}$-acetyl-(L-Ala)$_n$ $ {N}^\prime
                                  $-methylamide helices in water solution  459--479


International Journal of Quantum Chemistry
Volume 79, Number 1, 2000

                 John Avery and   
                      Rune Shim   Core ionization energies of atoms and
                                  ions calculated using the generalized
                                  Sturmian method  . . . . . . . . . . . . 1--7
            Luis A. Montero and   
         José Molina and   
             Jürgen Fabian   Multiple minima hypersurfaces of water
                                  clusters for calculations of association
                                  energy . . . . . . . . . . . . . . . . . 8--16
                     Tao Wu and   
             Xian-Yang Chen and   
               Jian-Bo Peng and   
           Chang-Sheng Shen and   
                Guan-Zhi Ju and   
                        Quan Ju   Isomers of SiCl$_3$ Li . . . . . . . . . 17--24
              Xue Dong Gong and   
                  Ya Lin Lu and   
               He Ming Xiao and   
            Kong Chang Chen and   
                        He Tian   Theoretical studies on the conformations
                                  and properties of phenylazonaphthalenes  25--33
           Carlos Quintanar and   
               Marco Garcia and   
             Mayra Martinez and   
              Miguel Castro and   
                J. L. Boldu and   
       Eduardo Muñoz and   
                Peter R. Taylor   Density functional embedding approach to
                                  the Mn impurities in NaBr crystals . . . 34--46
                   B. R. Wu and   
                      S.-L. Lee   Effect of spin polarization for hydrogen
                                  adsorbed on Si(111)(1$ \times $1)
                                  surface: First-principles calculations   47--55

International Journal of Quantum Chemistry
Volume 79, Number 2, 2000

               S. Olszewski and   
                M. Baszczak and   
                 T. Kwiatkowski   Effect of dimensionality of a crystal
                                  lattice on the properties of a localized
                                  impurity . . . . . . . . . . . . . . . . 57--74
       F. Arias de Saavedra and   
          E. Buendía and   
        F. J. Gálvez and   
                       A. Sarsa   Two-body densities and effective
                                  potentials . . . . . . . . . . . . . . . 75--81
              Eric Canc\`es and   
                 Claude Le Bris   Can we outperform the DIIS approach for
                                  electronic structure calculations? . . . 82--90
           Valerio Magnasco and   
                Arnaldo Rapallo   New translation method for STOs and its
                                  application to calculation of two-center
                                  two-electron integrals . . . . . . . . . 91--100
           Youichi Ishikawa and   
                  Kiyoshi Kishi   Molecular orbital approach to odor
                                  molecules: Normal fatty acids and
                                  cyclamenaldehydes  . . . . . . . . . . . 101--108
           Youichi Ishikawa and   
                  Kiyoshi Kishi   Molecular orbital approach to possible
                                  discrimination of musk odor intensity    109--119
                Thomas Herz and   
                 Peter Otto and   
                  Timothy Clark   On the band gap in peptide $ \alpha
                                  $-helices  . . . . . . . . . . . . . . . 120--124

International Journal of Quantum Chemistry
Volume 79, Number 3, 2000

       Michael C. Böhm and   
                 Christoph Saal   Quantum statistical analysis of
                                  superconductivity, fractional quantum
                                  Hall effect, and aromaticity . . . . . . 125--162
       Ramon Carbó-Dorca   Stochastic transformation of quantum
                                  similarity matrices and their use in
                                  quantum QSAR (QQSAR) models  . . . . . . 163--177
       Chandan Kumar Mondal and   
            S. P. Bhattacharyya   Photodetachment dynamics of closed-shell
                                  anions: Effects of perturbation by a
                                  strong neighboring dipole  . . . . . . . 178--189
       Toshiyuki Takayanagi and   
            Yuzuru Kurosaki and   
               Keiichi Yokoyama   Ab initio calculations for the N($^2$D)
                                  $+$ CH$_4$ reaction: Does the N($^2$D)
                                  atom really insert into CH bonds of
                                  alkane molecules?  . . . . . . . . . . . 190--197
          J. F. Rivas-Silva and   
         S. Durand-Niconoff and   
              T. M. Schmidt and   
                    M. Berrondo   Theoretical explanation of the quenching
                                  of luminescence in cerium-doped
                                  ytterbium oxyorthosilicate . . . . . . . 198--203

International Journal of Quantum Chemistry
Volume 79, Number 4, 2000

                Zhixin Qian and   
                   Viraht Sahni   Proof of finiteness of Kohn--Sham theory
                                  electron interaction potential at the
                                  nucleus of atoms . . . . . . . . . . . . 205--208
                 Anguang Hu and   
             Markus Staufer and   
            Uwe Birkenheuer and   
          Valentin Igoshine and   
              Notker Rösch   Analytical evaluation of pseudopotential
                                  matrix elements with Gaussian-type solid
                                  harmonics of arbitrary angular momentum  209--221
      Srinivasan S. Iyengar and   
        Gustavo E. Scuseria and   
                  Andreas Savin   Bounding the extrapolated correlation
                                  energy using Padé approximants  . . . . . 222--234
                Miloslav Znojil   New perturbation method with the
                                  matching of wave functions . . . . . . . 235--242
                 K. Strasburger   Why Hylleraas-type functions failed to
                                  predict the existence of PsLi$^+$ and
                                  $^{2, 3}$ PsHe$^+$ ? . . . . . . . . . . 243--252
          Michael C. Zerner and   
        Walter M. F. Fabian and   
            Renate Dworczak and   
      Dietmar W. Kieslinger and   
                Gert Kroner and   
                 Hans Junek and   
               Max E. Lippitsch   Nonlinear optical properties of
                                  dicyanomethylene-derived heteroaromatic
                                  dyes: Semiempirical molecular orbital
                                  calculations and experimental
                                  investigations . . . . . . . . . . . . . 253--266

International Journal of Quantum Chemistry
Volume 79, Number 5, 2000

                   Anjana Sinha   SWKB formalism for confined quantum
                                  systems  . . . . . . . . . . . . . . . . 267--273
              Sinan Akpinar and   
           Fahrettin Gogtas and   
               Niyazi Bulut and   
              Abdulkadir Yildiz   A quantum wave packet study of He-H$_2$
                                  inelastic scattering . . . . . . . . . . 274--279
      Roberto C. Bochicchio and   
               Horacio Grinberg   Self-energy fields solutions to the
                                  generalized reduced Liouville equation
                                  in the perturbative approach . . . . . . 280--290
               WeiQuan Tian and   
                  AiMin Ren and   
                JiKang Feng and   
                 JingFu Guo and   
                  ChiaChung Sun   Theoretical study on the structures and
                                  electronic spectra of C$_{120}$O$_n$ ($
                                  n = 1, 2$) . . . . . . . . . . . . . . . 291--307
            Sambhu N. Datta and   
              Anirban Misra and   
                 R. Vinodhkumar   High-spin behavior of molecular crystals
                                  and extended$ \pi $ systems  . . . . . . 308--324
           Christer Enkvist and   
              Yingkai Zhang and   
                    Weitao Yang   Density functional study of a weakly
                                  hydrogen-bonded benzene-ammonia complex:
                                  The importance of the exchange
                                  functional . . . . . . . . . . . . . . . 325--329

International Journal of Quantum Chemistry
Volume 79, Number 6, 2000

                    S. Daul and   
                 I. Ciofini and   
                    C. Daul and   
                Steven R. White   Full-CI quantum chemistry using the
                                  density matrix renormalization group . . 331--342
               Xue-Shen Liu and   
               Xiao-Yan Liu and   
            Zhong-Yuan Zhou and   
               Pei-Zhu Ding and   
                    Shou-Fu Pan   Numerical solution of one-dimensional
                                  time-independent Schrödinger equation by
                                  using symplectic schemes . . . . . . . . 343--349
               Zhao-Xu Chen and   
                    Heming Xiao   Impact sensitivity and activation energy
                                  of pyrolysis for tetrazole compounds . . 350--357
            Arvids Stashans and   
                    Henry Pinto   Hole polarons in pure BaTiO$_3$ studied
                                  by computer modeling . . . . . . . . . . 358--366
                Adel A. Mohamed   Conformations and rotational barriers of
                                  2,2$ \prime $-bithiazole and 4,4$ \prime
                                  $-dimethyl-2,2$ \prime $-bithiazole
                                  semiemperical, ab initio, and density
                                  functional theory calculations . . . . . 367--377
                      Anonymous   Books received . . . . . . . . . . . . . 378--378


International Journal of Quantum Chemistry
Volume 80, Number 1, 2000

             Dulal C. Ghosh and   
           Jibanananda Jana and   
                    Raka Biswas   Quantum chemical study of the umbrella
                                  inversion of the ammonia molecule  . . . 1--26
                     Cheng Chen   Theoretical study of synthetic reaction
                                  of tetrazole and tetrazolate anion . . . 27--37
              Yongfang Zhao and   
              Xiaogong Jing and   
                   Mingyu Zhang   Ab initio pseudopotential study of M$_2$
                                  As$^-$ and M$_2$ Br$^+$ (M = Cu, Ag, Au) 38--43
                Guilin Duan and   
       Vedene H. Smith, Jr. and   
               Donald F. Weaver   A data mining and ab initio study of the
                                  interaction between the aromatic and
                                  backbone amide groups in proteins  . . . 44--60
               S. Olszewski and   
                M. Baszczak and   
                 T. Kwiatkowski   Effect of dimensionality of a crystal
                                  lattice on the properties of a localized
                                  impurity . . . . . . . . . . . . . . . . 61--78

International Journal of Quantum Chemistry
Volume 80, Number 2, 2000

              Miguel Castro and   
                    Janos Ladik   Introduction . . . . . . . . . . . . . . 79--79
                  Miguel Castro   Panel discussion: on ``The status of the
                                  theory of chemical reactions,'' Third
                                  CISTCP, Mexico City, November 8--13,
                                  1999 . . . . . . . . . . . . . . . . . . 80--84
                      Anonymous   List of participants . . . . . . . . . . 85--95
                   E. Rosta and   
            P. R. Surján   Interaction of chemical bonds. V.
                                  Perturbative corrections to geminal-type
                                  wave functions . . . . . . . . . . . . . 96--104
              Tzonka Mineva and   
                 Nino Russo and   
               Marirosa Toscano   Odd-even alternation of global
                                  hardnesses in the Na$_n$ ($ n = 2 {\rm -
                                  -}9$) clusters . . . . . . . . . . . . . 105--109
                    R. Lefebvre   Resonant tunneling in the presence of
                                  two electric fields: One static and the
                                  other oscillating  . . . . . . . . . . . 110--116
           Masataka Nagaoka and   
             Takuya Okamoto and   
                Yutaka Maruyama   Internal temperature concept for
                                  fast-transient dynamics of chemical
                                  species in solution  . . . . . . . . . . 117--124
             I. P. Zaragoza and   
J. M. Martínez-Magadán and   
              R. Santamaria and   
                   D. Dixon and   
                      M. Castro   DFT study of the interaction of the
                                  HZSM-5 zeolite with the benzene molecule 125--132
               V. G. Yarzhemsky   Space-group approach to the nodal
                                  structure of superconducting order
                                  parameter in ferromagnetic and
                                  antiferromagnetic materials  . . . . . . 133--140
               Emilio Orgaz and   
                Mich\`ele Gupta   Chemical bonding features of the ternary
                                  alkali metal platinum and palladium
                                  hydrides . . . . . . . . . . . . . . . . 141--152
           Wolfgang Förner   Spectra of charged solitons and
                                  temperature dependence of the mobility
                                  of neutral solitons in
                                  trans-polyacetylene  . . . . . . . . . . 153--183
             Peter Politzer and   
           Monica C. Concha and   
                 Jane S. Murray   Density functional study of dimers of
                                  dimethylnitramine  . . . . . . . . . . . 184--192
                    N. H. March   Bond stretching and electronic
                                  correlation in relation to mechanical
                                  and tribological properties of solids    193--200
                Gongyi Hong and   
               Michael Dolg and   
                       Lemin Li   Scalar-relativistic density functional
                                  and ab initio pseudopotential study of
                                  zero-valent $d$ and $f$ metal bis-$
                                  \eta^6$-benzene sandwich complexes
                                  M(C$_6$ H$_6$)$_2$ (M = Sc, Ti, Y, Zr,
                                  La, Lu, Hf, Th, U) . . . . . . . . . . . 201--209
                Peter Saalfrank   Quantum dynamics of laser- and
                                  field-induced desorption of molecules
                                  from metal surfaces  . . . . . . . . . . 210--219
       Francisco J. Tenorio and   
                Juvencio Robles   On the stability and reactivity of C-Si
                                  heterofullerenes . . . . . . . . . . . . 220--226
               P. Geerlings and   
                    F. De Proft   HSAB principle: Applications of its
                                  global and local forms in organic
                                  chemistry  . . . . . . . . . . . . . . . 227--235
                 H. Safouhi and   
                   P. E. Hoggan   New method of rapid and accurate
                                  evaluation for multicenter bielectronic
                                  integrals over B functions . . . . . . . 236--248
                  B. Molina and   
                 L. E. Sansores   Electronic structure of Ge$_3$ N$_4$
                                  possible structures  . . . . . . . . . . 249--257
                 N. Mireles and   
                 R. Salcedo and   
             L. E. Sansores and   
             A. Martínez   Theoretical description of aromaticity
                                  in superphane cages  . . . . . . . . . . 258--263

International Journal of Quantum Chemistry
Volume 80, Number 3, 2000

               David Robert and   
          Lluís Amat and   
       Ramon Carbó-Dorca   Quantum similarity QSAR: Study of
                                  inhibitors binding to thrombin, trypsin,
                                  and factor Xa, including a comparison
                                  with CoMFA and CoMSIA methods  . . . . . 265--282
               Ian P. Grant and   
                Harry M. Quiney   Application of relativistic theories and
                                  quantum electrodynamics to chemical
                                  problems . . . . . . . . . . . . . . . . 283--297
                    A. Cruz and   
                  V. Bertin and   
                      M. Castro   A theoretical study for the
                                  Pt$_3$-ethylene molecule interaction . . 298--306
Alfonso T. García-Sosa and   
                  Miguel Castro   Density functional study of FeO$_2$,
                                  FeO, and FeO . . . . . . . . . . . . . . 307--319
               I. G. Kaplan and   
                    J. Soullard   Calculation of Zn-doped Y ceramics by
                                  the electron-correlated embedded-cluster
                                  method . . . . . . . . . . . . . . . . . 320--326
               Marco Zaider and   
          Albert Y. C. Fung and   
                Jingdong Li and   
                       J. Ladik   From track structure to stochastic
                                  chemistry and DNA damage:
                                  Microdosimetric perspective  . . . . . . 327--340
              T. C. Collins and   
                 D. F. Scofield   Quantum dynamical manifolds. 4.
                                  High-temperature superconductors . . . . 341--368
                 D. F. Scofield   Quantum dynamical manifolds 5. Hydrogen
                                  mass-spacetime . . . . . . . . . . . . . 369--393
                 David A. Micha   Density matrix theory and computational
                                  aspects of quantum dynamics in active
                                  medium . . . . . . . . . . . . . . . . . 394--405
   R. Gómez-Balderas and   
J. M. Martínez-Magadán and   
              R. Santamaria and   
                      C. Amador   Promotional effect of Co or Ni impurity
                                  in the catalytic activity of MoS$_2$: An
                                  electronic structure study . . . . . . . 406--415
                  B. Bor\vstnik   From interactions to structures and
                                  thermodynamic properties . . . . . . . . 416--424
               Anik Peeters and   
             C. Van Alsenoy and   
                M.-L. Zhang and   
                V. E. Van Doren   On the use of supermolecule model for
                                  calculation of Young's modulus of
                                  crystalline polymers . . . . . . . . . . 425--431
                   L. P. Schulz   Algebraic criteria on chemical compound
                                  saturation and unsaturation  . . . . . . 432--438
             Pablo A. Denis and   
               Oscar N. Ventura   Density functional investigation of
                                  atmospheric sulfur chemistry. I.
                                  Enthalpy of formation of HSO and related
                                  molecules  . . . . . . . . . . . . . . . 439--453
                   Z. R. Xu and   
              A. J. C. Varandas   Geometric phase effect in isotopomers of
                                  X$_3$ systems: Use of a split basis
                                  technique for the cone states of HD$_2$  454--460
            Carlos F. Bunge and   
            Eugenio Ley-Koo and   
          Rocio Jáuregui   Variational incorporation of
                                  negative-energy orbitals in relativistic
                                  electronic structure calculations  . . . 461--470
              Josep M. Luis and   
        Beno\^\it Champagne and   
                Bernard Kirtman   Calculation of static zero-point
                                  vibrational averaging corrections and
                                  other vibrational curvature
                                  contributions to polarizabilities and
                                  hyperpolarizabilities using
                                  field-induced coordinates  . . . . . . . 471--479
                R. A. Jishi and   
                C. T. White and   
                 J. W. Mintmire   Endohedral selenium chains in carbon,
                                  boron nitride, and BC$_2$ N nanotubes    480--485
            L. Zülicke and   
                 R. Neumann and   
                  Ch. Zuhrt and   
                   J. Schretter   Intramolecular dynamics of cationic van
                                  der Waals complexes: Case study of
                                  ArHCl$^+$  . . . . . . . . . . . . . . . 486--498
           Pablo De La Mora and   
         Gustavo Tavizón   A theoretical study of the magnetic
                                  properties of the infinite-layer
                                  superconductor . . . . . . . . . . . . . 499--506

International Journal of Quantum Chemistry
Volume 80, Number 4--5, 2000

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 507--507
                      Anonymous   List of participants . . . . . . . . . . 508--533
              M. Petersilka and   
             E. K. U. Gross and   
                   Kieron Burke   Excitation energies from time-dependent
                                  density functional theory using exact
                                  and approximate potentials . . . . . . . 534--554
                Zhixin Qian and   
                   Viraht Sahni   Analytical properties of the Kohn--Sham
                                  theory exchange and correlation energy
                                  and potential via quantal density
                                  functional theory  . . . . . . . . . . . 555--566
           Sven Krüger and   
   Thomas J. Seemüller and   
     Alexander Wörndle and   
              Notker Rösch   Properties of isomers of the cluster
                                  Ni$_8$ from density functional studies   567--574
               Imad Ladadwa and   
                     Sabre Kais   Critical behavior of electron impact
                                  ionization of atoms  . . . . . . . . . . 575--581
       René Fournier and   
                      Nan Jiang   Model Hamiltonians derived from
                                  Kohn--Sham theory  . . . . . . . . . . . 582--590
                  Jian Wang and   
        Alexei A. Stuchebrukhov   DFT calculation of electron tunneling
                                  currents: Real-space (grid) molecular
                                  orbitals vs. Gaussian-type molecular
                                  orbitals . . . . . . . . . . . . . . . . 591--597
             Wanda Andreoni and   
         Alessandro Curioni and   
           Henrik Grönbeck   Density functional theory approach to
                                  thiols and disulfides on gold: Au(111)
                                  surface and clusters . . . . . . . . . . 598--608
      L. Perez-Marín and   
                  M. Castro and   
    E. Otazo-Sánchez and   
                 G. A. Cisneros   Density functional study of molecular
                                  recognition and reactivity of thiourea
                                  derivatives used in sensors for heavy
                                  metal polluting cations  . . . . . . . . 609--622
                 Luis Seijo and   
   Zoila Barandiarán and   
              Donald S. McClure   Ab initio model potential embedded
                                  cluster calculation of the absorption
                                  spectrum of Cs$_2$GeF$_6$:Mn$^{4+}$.
                                  Large discrepancies between theory and
                                  experiment . . . . . . . . . . . . . . . 623--635
         Sergey I. Gorelsky and   
                 A. B. P. Lever   Metastable states of ruthenium (II)
                                  nitrosyl complexes and comparison with
                                  [Fe(CN)$_5$ NO]$^{2-}$ . . . . . . . . . 636--645
                Akifumi Oda and   
               Hidemi Nagao and   
          Yasutaka Kitagawa and   
           Yasuteru Shigeta and   
              Kizashi Yamaguchi   Theoretical studies on magnetic behavior
                                  in clusters by the genetic algorithms    646--656
          C. de la Portilla and   
                    A. Cruz and   
      H. Luna-García and   
                 E. Poulain and   
                  V. Bertin and   
                    S. Castillo   Theoretical study of interaction of
                                  small clusters of IrPt with H$_2$  . . . 657--663
                S. Yamanaka and   
                  D. Yamaki and   
                 Y. Shigeta and   
                   H. Nagao and   
                Y. Yoshioka and   
                  N. Suzuki and   
                   K. Yamaguchi   Generalized spin density functional
                                  theory for noncollinear molecular
                                  magnetism  . . . . . . . . . . . . . . . 664--671
          S. P. Kwasniewski and   
              M. S. Deleuze and   
          J. P. François   Optical properties of trans-stilbene
                                  using semiempirical and time-dependent
                                  density functional theory: A comparative
                                  study  . . . . . . . . . . . . . . . . . 672--680
                  Y. Takano and   
                  T. Onishi and   
                Y. Kitagawa and   
                    T. Soda and   
                Y. Yoshioka and   
                   K. Yamaguchi   Density functional and
                                  post-Hartree--Fock studies on effective
                                  exchange interaction of $d$-$ \pi $-$d$
                                  conjugated systems involving
                                  $m$-phenylene-type bridge  . . . . . . . 681--691
                    N. H. March   Phase transitions in insulating
                                  molecular fluids and in assemblies of
                                  charged particles  . . . . . . . . . . . 692--700
                  D. Yamaki and   
                 Y. Shigeta and   
                S. Yamanaka and   
                   H. Nagao and   
                   K. Yamaguchi   MP2, Tamm--Dancoff, and RPA methods
                                  based on the generalized HF solution . . 701--707
                Q.-M. Zhang and   
                 Huimin Cai and   
                   Zhenyu Zhang   Ab initio studies of Ge addimers on the
                                  Si(100) surface  . . . . . . . . . . . . 708--712
               Sven Larsson and   
               Agris Klimk\=ans   Localization, conductivity, and
                                  superconductivity  . . . . . . . . . . . 713--720
               Hidemi Nagao and   
          Masamichi Nishino and   
           Yasuteru Shigeta and   
          Yasunori Yoshioka and   
              Kizashi Yamaguchi   Theoretical studies on superconducting
                                  and other phases: Triplet
                                  superconductivity, ferromagnetism, and
                                  ferromagnetic metal  . . . . . . . . . . 721--732
               D. J. Keffer and   
                 J. W. Mintmire   Efficient parallel algorithms for
                                  molecular dynamics simulations using
                                  variable charge transfer electrostatic
                                  potentials . . . . . . . . . . . . . . . 733--742
                Xiangzhu Li and   
                   Josef Paldus   Truncated version of the reduced
                                  multireference coupled-cluster method
                                  with perturbation selection of higher
                                  than pair clusters . . . . . . . . . . . 743--756
                K. Kowalski and   
                     P. Piecuch   Complete set of solutions of the
                                  generalized Bloch equation . . . . . . . 757--781
            Holger Meissner and   
                   Josef Paldus   Direct iterative solution of the
                                  generalized Bloch equation. V.
                                  Application to N$_2$ . . . . . . . . . . 782--798
                D. Brandell and   
             M. Klintenberg and   
                  A. Aabloo and   
                   J. O. Thomas   Calculation of the optical absorption
                                  spectrum of ErCl$_3$ in poly(ethylene
                                  oxide) (PEO) . . . . . . . . . . . . . . 799--806
               Michael Rohlfing   Excited states of molecules from Green's
                                  function perturbation techniques . . . . 807--815
            Alexandre Mayer and   
            Mark J. Hagmann and   
              Jean-Pol Vigneron   Quantum mechanical theory of electronic
                                  photon-stimulated field emission by
                                  transfer matrices and Green's functions  816--823
             J. C. Boettger and   
                      A. K. Ray   All-electron LCGTO calculations for
                                  uranium dioxide  . . . . . . . . . . . . 824--830
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Electron propagator calculations on
                                  uracil and adenine ionization energies   831--835
           V. G. Zakrzewski and   
          O. Dolgounitcheva and   
                    J. V. Ortiz   Efficient electron propagator algorithms
                                  for shakeup final states: Anthracene and
                                  acridine . . . . . . . . . . . . . . . . 836--841
                H. W. Jones and   
                     J. L. Jain   Eigenvalues to arbitrary precision for
                                  one-dimensional Schrödinger equations by
                                  the shooting method using integer
                                  arithmetic . . . . . . . . . . . . . . . 842--847
          Gustavo A. Arteca and   
                       O. Tapia   Relative measure of geometrical
                                  entanglement to study folding-unfolding
                                  transitions. Application to analysis of
                                  molecular dynamics trajectories of
                                  proteins \em in vacuo  . . . . . . . . . 848--855
          Joseph G. Fripiat and   
           Isabelle Flamant and   
            Frank E. Harris and   
                Joseph Delhalle   Computational aspects of polymer band
                                  structure calculations by the Fourier
                                  space restricted Hartree--Fock method    856--862
            Denis Jacquemin and   
            Beno\^\it Champagne   Optimizing the geometry of stereoregular
                                  polymers. III. Polyyne and the basis set
                                  quasi-linear dependence  . . . . . . . . 863--870
             Olivier Quinet and   
            Beno\^\it Champagne   Hybridization effect upon the
                                  vibrational second hyperpolarizability:
                                  An ab initio study of acetylene,
                                  ethylene, and ethane . . . . . . . . . . 871--881
                 Y. Shigeta and   
                   H. Nagao and   
                  J. Toyoda and   
                  Y. Morita and   
                K. Nakasuji and   
                Y. Yoshioka and   
                   K. Yamaguchi   Theoretical study on dependency of
                                  conductivity on structure of the proton-
                                  and electron-coupled system  . . . . . . 882--891
          Albert Lauenstein and   
          Kersti Hermansson and   
               Jan Lindgren and   
             Michael Probst and   
               Philippe A. Bopp   Molecular dynamics simulation of an
                                  aqueous aluminium(III) chloride solution
                                  with three-body interactions . . . . . . 892--906
               T. Yoshimoto and   
               A. Yoshinaga and   
                  A. Yamada and   
                    Y. Ohta and   
                   K. Nishikawa   Nonadiabatic Monte Carlo simulation of H
                                  and H$_3$  . . . . . . . . . . . . . . . 907--915
                   R. Burcl and   
                 P. Piecuch and   
                V. \vSpirko and   
              O. Bludský   Bound and quasi-bound states of the Li
                                  FH van der Waals molecule  . . . . . . . 916--933
              Burke Ritchie and   
         Charles A. Weatherford   Numerical solution of the time-dependent
                                  Schrödinger equation for continuum states 934--941
             H. Köppel and   
            M. Döscher and   
                   S. Mahapatra   Femtosecond wavepacket dynamics on
                                  strongly coupled potential energy
                                  surfaces . . . . . . . . . . . . . . . . 942--949
         S. A. Malinovskaya and   
                L. S. Cederbaum   The role of coherence and time in the
                                  mechanism of dynamical symmetry breaking
                                  and localization . . . . . . . . . . . . 950--957
               H. R. Sadeghpour   Channel interaction in alkali-halide
                                  photodissociation: Interferometric
                                  lineshapes and dynamic switching . . . . 958--965
                   F. Hagelberg   Pseudoprecession of triatomic systems by
                                  electron nuclear dynamics theory . . . . 966--988
             Joseph M. Paikeday   Polarization potential for e-atom
                                  scattering by DCS minimization at
                                  intermediate energies  . . . . . . . . . 989--998
César Augusto Fernandes de Oliveira and   
Cristiano Ruch Werneck Guimarães and   
    Ricardo Bicca de Alencastro   Molecular dynamics study on liquid
                                  1-octanol  . . . . . . . . . . . . . . . 999--1006
              V. G. Valeyev and   
                  M. J. Hagmann   AC linear response of a resonant
                                  tunneling system . . . . . . . . . . . . 1007--1010
             Bidhan C. Saha and   
                     Anil Kumar   State-changing collisions of low-Rydberg
                                  Na atoms with ground state He atoms: A
                                  low-energy study involving spherical and
                                  nonspherical initial target states . . . 1011--1023
              Piotr Skurski and   
            Maciej Gutowski and   
                    Jack Simons   How to choose a one-electron basis set
                                  to reliably describe a dipole-bound
                                  anion  . . . . . . . . . . . . . . . . . 1024--1038
                  G. P. Das and   
               A. T. Yeates and   
                    D. S. Dudis   Theoretical model for excited-state
                                  absorption . . . . . . . . . . . . . . . 1039--1042
                 M. Hayashi and   
                 T.-S. Yang and   
                C. H. Chang and   
                K. K. Liang and   
                R.-L. Chang and   
                      S. H. Lin   Application of the density matrix method
                                  to spectroscopy and dynamics of
                                  photosynthetic reaction centers  . . . . 1043--1054
  Graça M. B. Martin and   
     Maria Domingues Vargas and   
      Carlos Jorge da Cunha and   
 Joaquim Delphino Da Motta Neto   Solvent effects on the electronic
                                  absorption spectrum and evaluation of
                                  nonlinear optical (NLO) properties of
                                  [Co$_2 \mu $-$
                                  \eta^2$-(C$_6$H$_5$)CC(C$_6$H$_4$NO$_2$)(CO)$_6$]  1055--1061
             Sergio Urahata and   
                  Sylvio Canuto   Monte Carlo-quantum mechanics study of
                                  the UV-visible spectrum of benzophenone
                                  in water . . . . . . . . . . . . . . . . 1062--1067
                    Y. Ohta and   
               T. Yoshimoto and   
                   T. Bando and   
                    H. Kizu and   
                   H. Nagao and   
                   K. Nishikawa   Analysis of adiabatic population
                                  transfer in multilevel systems by Hückel
                                  model  . . . . . . . . . . . . . . . . . 1068--1075
 Hélio F. Dos Santos and   
     Luiz F. C. De Oliveira and   
  Sócrates O. Dantas and   
            Paulo S. Santos and   
           Wagner B. De Almeida   Quantum mechanical investigation of the
                                  tautomerism in the azo dye Sudan III . . 1076--1086
        Jan Cz. Dobrowolski and   
          Aleksander P. Mazurek   C$_{60}$ Cyclized hook-and-ladder
                                  carbynes . . . . . . . . . . . . . . . . 1087--1098
                    Shogo Sakai   Theoretical analysis of the Cope
                                  rearrangement of 1,5-hexadiene . . . . . 1099--1106
             Kevin C. Gross and   
                Paul G. Seybold   Substituent effects on the physical
                                  properties and pK$_a$ of aniline . . . . 1107--1115
           Oleg V. Shishkin and   
                Leonid Gorb and   
                Pavel Hobza and   
              Jerzy Leszczynski   Structural nonrigidity of nucleic acid
                                  bases. Post-Hartree--Fock ab initio
                                  study  . . . . . . . . . . . . . . . . . 1116--1124
                 D. Mohanty and   
                   R. Elber and   
                  D. Thirumalai   Probing the role of local propensity in
                                  peptide turn formation . . . . . . . . . 1125--1128
         J. Récamier and   
         O. Castaños and   
         R. Jáuregui and   
                       A. Frank   Generation and evolution of collective
                                  atomic states  . . . . . . . . . . . . . 1129--1135

International Journal of Quantum Chemistry
Volume 80, Number 6, 2000

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 1137--1137
                      Anonymous   List of participants . . . . . . . . . . 1138--1163
              James W. King and   
              Stephen P. Molnar   Molecular structural index control in
                                  property-directed clustering and
                                  correlation  . . . . . . . . . . . . . . 1164--1171
               Carme Rovira and   
             Michele Parrinello   First-principles molecular dynamics
                                  simulations of models for the myoglobin
                                  active center  . . . . . . . . . . . . . 1172--1180
                   Paul W. Chun   Thermodynamic molecular switch in
                                  biological systems . . . . . . . . . . . 1181--1198
             Milan Randi\'c and   
               Denise Mills and   
               Subhash C. Basak   On characterization of physical
                                  properties of amino acids  . . . . . . . 1199--1209
                 S. Pe\vcur and   
                 L. Klasinc and   
              K. Stettmaier and   
                    W. Bors and   
                  S. P. McGlynn   Calculations and electron spin resonance
                                  spectra of syringic and sinapinic acid   1210--1215
             Jane S. Murray and   
       Zenaida Peralta-Inga and   
                 Peter Politzer   Computed molecular surface electrostatic
                                  potentials of the nonionic and
                                  zwitterionic forms of glycine,
                                  histidine, and tetracycline  . . . . . . 1216--1223
         Jeffrey R. Reimers and   
          Michael C. Hutter and   
            Jason M. Hughes and   
                   Noel S. Hush   Nature of the special-pair radical
                                  cation in bacterial photosynthesis . . . 1224--1243


International Journal of Quantum Chemistry
Volume 81, Number 1, 2001

                 S. G. Christov   Nonlinear coupling model for reactions
                                  in dense media . . . . . . . . . . . . . 1--3
            K. Senthilkumar and   
               M. Ramaswamy and   
                 P. Kolandaivel   Studies of chemical hardness and Fukui
                                  function using the exact solution of the
                                  density functional theory  . . . . . . . 4--10
            P. Cassam-Chena\"\i   Analytical formulas for the magnetic
                                  field produced by a spin or a
                                  paramagnetic current density in the case
                                  of Gaussian basis functions  . . . . . . 11--15
   J. Fernández Rico and   
     J. J. Fernández and   
                     I. Ema and   
            R. López and   
              G. Ramírez   Four-center integrals for Gaussian and
                                  exponential functions  . . . . . . . . . 16--28
      José Luis Palacios   Resistance distance in graphs and random
                                  walks  . . . . . . . . . . . . . . . . . 29--33
         Warwick A. Shapley and   
                Delano P. Chong   PW86-PW91 density functional calculation
                                  of vertical ionization potentials: Some
                                  implications for present-day functionals 34--52
                  H. Y. Lee and   
                 S. P. Wang and   
                    T. C. Chang   Bond types of molecular orbitals and the
                                  photoelectron spectrum . . . . . . . . . 53--65
                      Henk Buck   Elementary addition-substitution
                                  reactions. Hückel approach for the
                                  description of aromatic and antiaromatic
                                  arylmethyl cations . . . . . . . . . . . 66--75
       A. D. Quintão and   
                   R. O. Vianna   Valence bond study of the fragmentation
                                  of C$_{2v}$ Li$_4^-$ cluster . . . . . . 76--89
             D. M. Upadhyay and   
               M. K. Shukla and   
                   P. C. Mishra   An ab initio study of water clusters in
                                  gas phase and bulk aqueous media:
                                  (H$_2$O)$_n$, $ n = 1 {\rm - -}12$ . . . 90--104
     Daniel Glossman Mitnik and   
  Alfredo Márquez Lucero   Local and nonlocal density functional
                                  calculations of the molecular structure
                                  of isomeric thiadiazole monoxides  . . . 105--115
            Yngve Öhrn and   
              John R. Sabin and   
             Erkki Brändas   Per-Olov Löwdin 1916--2000  . . . . . . . i--ii

International Journal of Quantum Chemistry
Volume 81, Number 2, 2001

             I. I. Guseinov and   
                  B. A. Mamedov   On the calculation of arbitrary
                                  multielectron molecular integrals over
                                  Slater-type orbitals using recurrence
                                  relations for overlap integrals. II.
                                  Two-center expansion method  . . . . . . 117--125
                 I. I. Guseinov   Evaluation of expansion coefficients for
                                  translation of Slater-type orbitals
                                  using complete orthonormal sets of
                                  exponential-type functions . . . . . . . 126--129
             Yuriy G. Khait and   
               Mark R. Hoffmann   Possible use of genealogical
                                  spin-adapted functions in the table-CI
                                  method . . . . . . . . . . . . . . . . . 130--134
      José Luis Palacios   Closed-form formulas for Kirchhoff index 135--140
                Josep Planelles   Ladder operators and boundary conditions 141--147
   J. Fernández Rico and   
            R. López and   
                  A. Aguado and   
                     I. Ema and   
              G. Ramírez   New program for molecular calculations
                                  with Slater-type orbitals  . . . . . . . 148--153
              Qingtian Meng and   
                Yujun Zheng and   
                  Shiliang Ding   Lie algebraic approach to Fermi
                                  resonance levels of CS$_2$ and CO$_2$    154--161
                 Zexing Cao and   
              Miquel Sol\`a and   
                   Hui Xian and   
               Miquel Duran and   
                   Qianer Zhang   Density functional theory study of the
                                  structures and stabilities of CuO and
                                  CuO$_3$  . . . . . . . . . . . . . . . . 162--168
         Per E. M. Siegbahn and   
              Maria Wirstam and   
                    Marc Zimmer   Theoretical study of the mechanism of
                                  peptide ring formation in green
                                  fluorescent protein  . . . . . . . . . . 169--186

International Journal of Quantum Chemistry
Volume 81, Number 3, 2001

Joaquim Delphino Da Motta Neto and   
              Michael C. Zerner   New parametrization scheme for the
                                  resonance integrals (H$_\mu $) within
                                  the INDO/1 approximation. Main group
                                  elements . . . . . . . . . . . . . . . . 187--201
              Osvaldo Goscinski   Calculation of dispersion energy shifts
                                  in molecular electronic spectra using
                                  sum rules  . . . . . . . . . . . . . . . 202--205
                Kyungsun Na and   
                Robert E. Wyatt   Quantum trajectories for resonant
                                  scattering . . . . . . . . . . . . . . . 206--213
                Benhui Yang and   
               Hongming Yin and   
                   Keli Han and   
                  Shiliang Ding   Dynamical Lie algebraic treatment for
                                  the A+BC scattering  . . . . . . . . . . 214--221
                 Yuxiang Bu and   
                Dezhan Chan and   
                     Xinyu Song   Theoretical investigation of the cyclic
                                  GaO$_2$ and GaS$_2$ molecules at DFT and
                                  correlated wave function levels  . . . . 222--231
              Neng Wu Zheng and   
                  Yujie Sun and   
                 Dongxia Ma and   
                  Ruyi Yang and   
                   Tao Zhou and   
                       Tao Wang   Theoretical study on regularity of
                                  changes in quantum defects in Rydberg
                                  state series of many-valence electron
                                  atoms within WBEPM theory  . . . . . . . 232--237
    Francisco B. C. Machado and   
            Tapan K. Ghanty and   
         Subhas Chakravorty and   
             Ernest R. Davidson   Ab initio calculations on XF$_n^q$ (X =
                                  I, Xe, Cs, and Ba; $ n = 1, 2, 4, {\rm
                                  and} 6$; $ q = - 1, 0, + 1, {\rm and} +
                                  2$) molecules  . . . . . . . . . . . . . 238--245

International Journal of Quantum Chemistry
Volume 81, Number 4, 2001

               Urban Lundin and   
                  Olle Eriksson   Novel method of self-interaction
                                  corrections in density functional
                                  calculations . . . . . . . . . . . . . . 247--252
         V. O. Cheranovskii and   
            E. V. Ezerskaya and   
                 M. V. Krikunov   Excitation spectrum of Hubbard model
                                  with infinite electron repulsion on
                                  strip-type triangular lattices . . . . . 253--259
            Ashish K. Gupta and   
               Daniel Neuhauser   Rabi-oscillations-induced multiharmonic
                                  emission in a Maxwell--Schrödinger study
                                  of a dense sample of molecules . . . . . 260--267
  Francisco M. Fernández   Fast and accurate method for summation
                                  of divergent series  . . . . . . . . . . 268--279
                Su-Fan Wang and   
               Ji-Kang Feng and   
             Chia-Chung Sun and   
                   Peng Liu and   
                   Zhen Gao and   
                    Fan-Ao Kong   Theoretical study of silicon-sulfur
                                  clusters (SiS$_2$)$_n^-$ ($ n = 1 {\rm -
                                  -}6$)  . . . . . . . . . . . . . . . . . 280--290
                    Ming Li and   
                Wenxu Zheng and   
                  Feng Yang and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of keto oxime
                                  ether with borane catalyzed by
                                  oxazaborolidine. Part 1. Structures of
                                  catalyst-borane-keto oxime ether adducts 291--304
                      Anonymous   Announcement . . . . . . . . . . . . . . 305--305

International Journal of Quantum Chemistry
Volume 81, Number 5, 2001

                 M. Gadella and   
                       R. Laura   Gamow dyads and expectation values . . . 307--320
                 V. Gineityt\.e   Interpretation of energy bands of
                                  regular quasi-one-dimensional systems in
                                  terms of local structure . . . . . . . . 321--331
                Frank E. Harris   On Kryachko's formula for the leaky
                                  aquifer function . . . . . . . . . . . . 332--334
                   Ulf Ryde and   
              Mats H. M. Olsson   Structure, strain, and reorganization
                                  energy of blue copper models in the
                                  protein  . . . . . . . . . . . . . . . . 335--347
             V. G. Kunitsyn and   
                L. E. Panin and   
                 L. M. Polyakov   Anomalous change of viscosity and
                                  conductivity in blood plasma
                                  lipoproteins in the physiological
                                  temperature range  . . . . . . . . . . . 348--369
                      Anonymous   Book review  . . . . . . . . . . . . . . 370--370
                      Anonymous   Books received . . . . . . . . . . . . . 371--371

International Journal of Quantum Chemistry
Volume 81, Number 6, 2001

                Brett I. Dunlap   Direct quantum chemical integral
                                  evaluation . . . . . . . . . . . . . . . 373--383
                   R. K. Nesbet   Local potentials in independent-electron
                                  models . . . . . . . . . . . . . . . . . 384--388
                  Silviu Guiasu   Trial wave functions for multielectron
                                  atoms  . . . . . . . . . . . . . . . . . 389--408
                A. V. Titov and   
             N. S. Mosyagin and   
            A. B. Alekseyev and   
                  R. J. Buenker   GRECP/MRD-CI calculations of spin-orbit
                                  splitting in ground state of Tl and of
                                  spectroscopic properties of TlH  . . . . 409--421
                 M. Pereiro and   
                D. Baldomir and   
                M. Iglesias and   
                 C. Rosales and   
                      M. Castro   Model potential density functional study
                                  of small cobalt clusters, Co$_n$, $ n
                                  \leq 3$  . . . . . . . . . . . . . . . . 422--430


International Journal of Quantum Chemistry
Volume 82, Number 1, 2001

                    K. Doll and   
             V. R. Saunders and   
                 N. M. Harrison   Analytical Hartree--Fock gradients for
                                  periodic systems . . . . . . . . . . . . 1--13
              Chin-Hung Lai and   
                Ming-Der Su and   
                    San-Yan Chu   Structures, vibrational spectra, and
                                  relative energies of HXSiS (X = H, F,
                                  and Cl) isomers  . . . . . . . . . . . . 14--25
                G. Berthier and   
            M. Defranceschi and   
              R. Montagnani and   
                    O. Salvetti   Simulation of ab initio results for
                                  palladium and rhodium clusters by
                                  tight-binding calculations . . . . . . . 26--33
                     Yi Ren and   
                   Xin Wang and   
              Ning-Bew Wong and   
                An-Min Tian and   
              Fu-jiang Ding and   
                  Liangfu Zhang   Theoretical study of the N$_{10}$
                                  clusters without double bonds  . . . . . 34--43
                  T. Marino and   
                   N. Russo and   
                 E. Sicilia and   
                     M. Toscano   Tautomeric equilibria of 2- and
                                  4-thiouracil in gas phase and in
                                  solvent: A density functional study  . . 44--52

International Journal of Quantum Chemistry
Volume 82, Number 2, 2001

                   A. Hamza and   
                       I. Mayer   Overlap repulsion with Löwdin's pairing
                                  theorem  . . . . . . . . . . . . . . . . 53--59
                        Song Ye   Theoretical study of the dehydrogenate
                                  reaction of H$_2$S by Sc$^+$ ($^1$D) . . 60--64
                Liu Yongjun and   
                   Liu Ying and   
                  Zhao Xian and   
                    Liu Chengbu   Electronic spectra and first-order
                                  hyperpolarizability of
                                  4-(dicyanomethylene)-2,6-bis-(2$ \prime
                                  $-thiophene-vinyl)-pyran derivatives . . 65--72
             U. Mölder and   
                    P. Burk and   
                   I. A. Koppel   Quantum chemical calculations of
                                  geometries and gas-phase deprotonation
                                  energies of linear polyyne chains  . . . 73--85
             Joanna Trylska and   
          Pawe\l Grochowski and   
                  Maciej Geller   Parameterization of the approximate
                                  valence bond (AVB) method to describe
                                  potential energy surface in the reaction
                                  catalyzed by HIV-1 protease  . . . . . . 86--103

International Journal of Quantum Chemistry
Volume 82, Number 3, 2001

                   A. Hamza and   
                       I. Mayer   Overlap repulsion with Löwdin's pairing
                                  theorem II. The leading term . . . . . . 105--112
            S. Mukhopadhyay and   
           K. Bhattacharyya and   
                   R. K. Pathak   Wilson--Sommerfeld quantization rule
                                  revisited  . . . . . . . . . . . . . . . 113--125
            R. Centoducatte and   
                F. E. Jorge and   
             E. V. R. de Castro   Gaussian basis sets for first-, third-,
                                  and fourth-row positive and negative
                                  ions . . . . . . . . . . . . . . . . . . 126--130
                  L. M. Tel and   
     E. Pérez-Romero and   
               C. Valdemoro and   
                 F. J. Casquero   Cancellation of high-order electron
                                  correlation effects corresponding to
                                  eigenstates  . . . . . . . . . . . . . . 131--137
             Á. Nagy and   
                    N. H. March   Legendre transform of the noninteracting
                                  kinetic energy: Especially from
                                  March-Murray perturbation theory based
                                  on plane waves . . . . . . . . . . . . . 138--142
     Humberto Soscún and   
            Olga Castellano and   
    Javier Hernández and   
                Alan Hinchliffe   Acidity of the Brönsted acid sites of
                                  zeolites . . . . . . . . . . . . . . . . 143--150

International Journal of Quantum Chemistry
Volume 82, Number 4, 2001

           Mauricio Cafiero and   
               Ludwik Adamowicz   Analytical gradients for Singer's
                                  multicenter $n$-electron explicitly
                                  correlated Gaussians . . . . . . . . . . 151--159
              Wedad Hussein and   
      Christopher G. Walker and   
       Zenaida Peralta-Inga and   
                 Jane S. Murray   Computed electrostatic potentials and
                                  average local ionization energies on the
                                  molecular surfaces of some tetracyclines 160--169
        Fernando Mendizabal and   
          Claudio Olea-Azar and   
                Rodolfo Briones   Phthalocyanoiron complex with bridged
                                  ligands. Electronic structure of
                                  monomers and polymers  . . . . . . . . . 170--181
                A. V. Larin and   
              D. P. Vercauteren   Quadrupole coupling constants C$_{QQ}$
                                  for $^2$H, $^{27}$Al, and $^{17}$O atoms
                                  calculated at the periodic Hartree--Fock
                                  level for understanding the geometry of
                                  H-form aluminosilicates  . . . . . . . . 182--192
         Eugene S. Kryachko and   
               Sergey N. Volkov   Preopening of the DNA base pairs . . . . 193--204
                   Sven Larsson   Book review  . . . . . . . . . . . . . . 205--206
               Erik B. Karlsson   Book review  . . . . . . . . . . . . . . 207--208


International Journal of Quantum Chemistry
Volume 83, Number 1, 2001

                 John Avery and   
                      Rune Shim   Molecular Sturmians. Part 1  . . . . . . 1--10
       Chandan Kumar Mondal and   
            S. P. Bhattacharyya   Quantum hysteresis loops in coupled
                                  two-dimensional microscopic systems:
                                  Loop area and energy dissipation . . . . 11--21
               Yoshishige Okuno   Expressing kinetic-energy for
                                  vibration-rotation motions in general
                                  rotating systems of axes and introducing
                                  quasirectilinear vibrational coordinates
                                  to simplify Hamiltonian forms  . . . . . 22--29
             Ling-Ling Shen and   
            Xiao-Dong Zhang and   
                  Qi-Yuan Zhang   Quantum chemistry study of proteins in
                                  bacterial photosynthetic reaction center 30--40
            Zhong-Zhou Chen and   
                     Bo Tan and   
                 Yan-Mei Li and   
                    Yu-Fen Zhao   Differentiation of $ \alpha $-COOH from
                                  $ \beta $-COOH in aspartic acids by
                                  N-phosphorylation  . . . . . . . . . . . 41--51

International Journal of Quantum Chemistry
Volume 83, Number 2, 2001

              Qingtian Meng and   
                 Xizhang Yi and   
                 Daren Guan and   
                  Shiliang Ding   A Lie group method for molecular
                                  rovibrational spectra via the broken
                                  symmetry of $ U^{(r)}(2) \otimes
                                  U^{(v)}(4) $ . . . . . . . . . . . . . . 53--59
               Guangju Chen and   
              Ruozhuang Liu and   
      I. Silaghi-Dumitrescu and   
          G. Espinosa-Perez and   
         A. Zentella-Dehesa and   
                  F. Lara-Ochoa   Electronic and magnetic properties of
                                  (tetrakis(2-pyridylmethyl)-ethylenediamine)iron(II) perchlorate. A comparison of different computational methods 60--69
                A. V. Larin and   
              D. P. Vercauteren   Cumulative coordinates for
                                  approximations of high-order atomic
                                  multipole moments in aluminosilicate and
                                  aluminophosphate sieves  . . . . . . . . 70--85
                   P. Bokes and   
                 I. \vStich and   
                       L. Mitas   Electron correlation effects in ionic
                                  hydrogen clusters  . . . . . . . . . . . 86--95

International Journal of Quantum Chemistry
Volume 83, Number 3-4, 2001

             Peter Politzer and   
       William L. Jorgensen and   
                 Jane S. Murray   Introduction . . . . . . . . . . . . . . 97--97
                      Anonymous   List of participants . . . . . . . . . . 98--103
                    Frank Neese   Configuration interaction calculation of
                                  electronic $g$ tensors in transition
                                  metal complexes  . . . . . . . . . . . . 104--114
      Oscar Galvez Gonzalez and   
             Jane S. Murray and   
       Zenaida Peralta-Inga and   
                 Peter Politzer   Computed molecular surface electrostatic
                                  potentials of two groups of reverse
                                  transcriptase inhibitors: Relationships
                                  to anti-HIV-1 activities . . . . . . . . 115--121
                 R. C. Wade and   
          R. R. Gabdoulline and   
                   F. De Rienzo   Protein interaction property similarity
                                  analysis . . . . . . . . . . . . . . . . 122--127
           Giuliano Alagona and   
              Caterina Ghio and   
                  Susanna Monti   Ab initio modeling of competitive
                                  drug-drug interactions: 5-fluorouracil
                                  dimers in the gas phase and in solution  128--142
           L. J. Bartolotti and   
             L. G. Pedersen and   
                    T. J. Meyer   Quantum mechanical study of the
                                  oxidation pathway of the oxygen-evolving
                                  catalyst, [(bpy)$_2$
                                  (H$_2$O)Ru$^{III}$-O-Ru$^{III}$
                                  (H$_2$O)(bpy)$_2$]$^{+4}$  . . . . . . . 143--149
      David W. Deerfield II and   
     Charles W. Carter, Jr. and   
                Lee G. Pedersen   Models for protein-zinc ion binding
                                  sites. II. The catalytic sites . . . . . 150--165
             D. P. Tieleman and   
                M. S. P. Sansom   Molecular dynamics simulations of
                                  antimicrobial peptides: From membrane
                                  binding to trans-membrane channels . . . 166--179
               J. Grembecka and   
            P. K\kedzierski and   
             W. A. Sokalski and   
               J. Leszczy\'nski   Electrostatic models of inhibitory
                                  activity . . . . . . . . . . . . . . . . 180--192
           Sergio A. Hassan and   
               Ernest L. Mehler   A general screened Coulomb potential
                                  based implicit solvent model:
                                  Calculation of secondary structure of
                                  small peptides . . . . . . . . . . . . . 193--202
          Yevgeniy Podolyan and   
              Yury V. Rubin and   
            Jerzy Leszczy\'nski   An ab initio post-Hartree--Fock study of
                                  vibrational infrared spectra of
                                  5-azacytosine and cytosine . . . . . . . 203--212
                 Glake Hill and   
             Robert W. Gora and   
            Szczepan Roszak and   
            Jerzy Leszczy\'nski   The structures and properties of cis-
                                  and trans-MeCl$_2$ (NH$_3$)$_2$, Me
                                  $=$ Pd and Pt complexes, in ground and
                                  excited states . . . . . . . . . . . . . 213--219
                Yan-Ni Wang and   
               Leif A. Eriksson   B3LYP studies of the formation of
                                  neutral tyrosyl radical Y$_z^\cdot $ and
                                  regeneration of neutral tyrosine Y$_z$
                                  in PSII  . . . . . . . . . . . . . . . . 220--229
           Johan Bredenberg and   
                Lennart Nilsson   Modeling zinc sulfhydryl bonds in zinc
                                  fingers  . . . . . . . . . . . . . . . . 230--244
             Jane S. Murray and   
       Zenaida Peralta-Inga and   
             Peter Politzer and   
        Kaushalya Ekanayake and   
                Pierre LeBreton   Computational characterization of
                                  nucleotide bases: Molecular surface
                                  electrostatic potentials and local
                                  ionization energies, and local
                                  polarization energies  . . . . . . . . . 245--254
            Edward A. Boudreaux   Molecular orbital studies relating to
                                  potential anticancer activity of
                                  cis-platinum ammines . . . . . . . . . . 255--258

International Journal of Quantum Chemistry
Volume 83, Number 5, 2001

                  Peng-Dong Fan   Algebraic solutions for point groups:
                                  The octahedral group for the group chain
                                  $ O \supset T \supset C_3 $  . . . . . . 259--270
                 S. A. Cruz and   
                    J. Soullard   Calculation of molecular integrals for
                                  systems confined by hard spherical
                                  walls: Use of the single-center
                                  expansion of floating spherical
                                  Gaussians  . . . . . . . . . . . . . . . 271--278
                   Z. R. Xu and   
              A. J. C. Varandas   Nuclear dynamics in the vicinity of a
                                  crossing seam: Vibrational spectrum of
                                  HD$_2$ revisited . . . . . . . . . . . . 279--285
                 An Yong Li and   
                   Mu Zhen Liao   Symmetrization of eigenfunctions of
                                  angular momentum in point groups . . . . 286--302
               Xue-Shen Liu and   
                  Li-Wei Su and   
               Xiao-Yan Liu and   
                   Pei-Zhu Ding   Numerical solution of a two-dimensional
                                  time-independent Schrödinger equation by
                                  using symplectic schemes . . . . . . . . 303--309

International Journal of Quantum Chemistry
Volume 83, Number 6, 2001

               Shuping Zhuo and   
                Jichong Wei and   
            Changsheng Shen and   
                     Guanzhi Ju   Rules on pair electron correlation in
                                  MOH (M $=$ H, Li, Na)  . . . . . . . . . 311--317
               Hsin-Yi Liao and   
                Ming-Der Su and   
            Wen-Sheng Chung and   
                    San-Yan Chu   Density functional study of the relative
                                  reactivity in the concerted 1,3-dipolar
                                  cycloaddition of nitrile ylide to
                                  disubstituted ethylenes  . . . . . . . . 318--323
                      M. Kohout   Occupation numbers for atomic shells in
                                  direct space bounded by the maxima of
                                  the one-electron potential . . . . . . . 324--331
                 P. C. Chen and   
                     S. C. Chen   Theoretical study of the internal
                                  rotational barriers in nitrobenzene,
                                  2-nitrotoluene, 2-nitrophenol, and
                                  2-nitroaniline . . . . . . . . . . . . . 332--337
         Manuel Arnó and   
                Luis R. Domingo   Using theozymes for designing
                                  transition-state analogs for the
                                  intramolecular aldol reaction of$ \delta
                                  $-diketones  . . . . . . . . . . . . . . 338--347
                 Jan Linderberg   Book review  . . . . . . . . . . . . . . 348--348


International Journal of Quantum Chemistry
Volume 84, Number 1, 2001

                      Anonymous   Preface  . . . . . . . . . . . . . . . . 1--1
      Du\vsanka Jane\vzi\vc and   
               Matej Praprotnik   Symplectic molecular dynamics
                                  integration using normal mode analysis   2--12
           Nikola \vStambuk and   
              Pa\vsko Konjevoda   New computational algorithm for the
                                  prediction of protein folding types  . . 13--22
                  R. Trobec and   
                 M. \vSterk and   
              M. Praprotnik and   
                 D. Jane\vzi\vc   Implementation and evaluation of
                                  MPI-based parallel MD program  . . . . . 23--31
         Imre Bálint and   
               Gergely Dezs and   
Iván Gyémánt   A novel approach for calculating
                                  correlation energy based on the
                                  two-electron density matrix formalism    32--38
            A. M. Tokmachev and   
       A. L. Tchougréeff   Potential energy surfaces in hybrid
                                  quantum mechanical/molecular mechanical
                                  methods  . . . . . . . . . . . . . . . . 39--47
      M. Böyükata and   
   Z. B. Güvenç and   
                 B. Jackson and   
                    J. Jellinek   Dynamics of the D$_2$ + Ni(100)
                                  collision system: Analysis of the
                                  reactive and inelastic channels  . . . . 48--57
           Frederik Tielens and   
                 Paul Geerlings   Henry constants predicted using
                                  multipole expansion for the interaction
                                  energies . . . . . . . . . . . . . . . . 58--69
              A. M. Velasco and   
                  E. Bustos and   
           I. Martín and   
                C. Lavín   Rydberg electron transitions of the
                                  atmospherically important molecule
                                  N$_2$O . . . . . . . . . . . . . . . . . 70--77
           H. Valdés and   
         V. M. Rayón and   
                    J. A. Sordo   High-level ab initio predictions of
                                  CO$_2$ N$_2$ O structure . . . . . . . . 78--85
        Andreas Göller and   
                   E. Klemm and   
                  D. A. M. Egbe   Model systems for rod-like
                                  polyheteroarylethynylenes  . . . . . . . 86--98
            A. M. Tokmachev and   
   A. L. Tchougréeff and   
                 I. A. Misurkin   Effective Hamiltonian approach to
                                  catalytic activity of transition metal
                                  complexes  . . . . . . . . . . . . . . . 99--109
                 Th. Demuth and   
                   L. Benco and   
                  J. Hafner and   
                    H. Toulhoat   Adsorption of water in mordenite --- An
                                  ab initio study  . . . . . . . . . . . . 110--116
                     J. Kozio\l   Neural network modeling of physical
                                  properties of chemical compounds . . . . 117--126
              Antonio Largo and   
               Alvaro Cimas and   
              Pilar Redondo and   
              Carmen Barrientos   Theoretical study of C$_n$Cl,
                                  C$_n$Cl$^+$, C$_n$Cl$^-$ $ (n = 1 {\rm -
                                  -}7)$ clusters . . . . . . . . . . . . . 127--135
István László and   
            André Rassat   Toroidal and spherical fullerene-like
                                  molecules with only pentagonal and
                                  heptagonal faces . . . . . . . . . . . . 136--139
            Joel F. Liebman and   
   Ivan \vCernu\vsák and   
           Andrea Miková   Dicoordinate boron and phosphorus.
                                  HBCN$^-$ and HPCN$^-$ case study . . . . 140--148

International Journal of Quantum Chemistry
Volume 84, Number 2, 2001

      Andreas B. J. Parusel and   
          Gottfried Köhler   Influence of the alkyl chain length on
                                  the excited-state properties of
                                  4-dialkyl-benzonitriles. A theoretical
                                  DFT/MRCI study . . . . . . . . . . . . . 149--156
          P. Pelikán and   
                M. Ko\vsuth and   
              S. Biskupi\vc and   
                    J. Noga and   
                  M. Straka and   
                   A. Zajac and   
            P. Ba\vnacký   Electron structure of polysilanes. Are
                                  these polymers one-dimensional systems?  157--168
      Pedro C. R. Rodrigues and   
 Fernando M. S. Silva Fernandes   Molecular dynamics of phase transitions
                                  in clusters of alkali halides  . . . . . 169--180
 Luis Serrano-Andrés and   
     Manuela Merchán and   
       Antonio Carlos Borin and   
           Jonna Stålring   Theoretical studies on the spectroscopy
                                  of the 7-azaindole monomer and dimer . . 181--191
            Masae Takahashi and   
Tamás Veszprémi and   
                    Mitsuo Kira   Importance of frontier orbital
                                  interactions in addition reaction of
                                  water to disilene  . . . . . . . . . . . 192--197
            Masae Takahashi and   
          Kenkichi Sakamoto and   
                    Mitsuo Kira   Substituent effects on inversion motion
                                  of 4-silatriafulvene derivatives: An ab
                                  initio MO study  . . . . . . . . . . . . 198--207
      M. Böyükata and   
   Z. B. Güvenç and   
     S. Özçelik and   
                  P. Durmus and   
                    J. Jellinek   Structure and reactivity of Ni$_n$ $ (n
                                  = 7 {\rm - -}14, 19)$ clusters . . . . . 208--215
 Armand Lázár and   
Péter R. Surján and   
            Magnus Paulsson and   
            Sven Stafström   An effective hopping model for weakly
                                  interacting $ \pi $ systems: Electronic
                                  structure of stacked polyaromatic
                                  hydrocarbons . . . . . . . . . . . . . . 216--225
             Thomas A. Ford and   
                 Leslie Glasser   Ab initio calculations of the
                                  structural, energetic, and vibrational
                                  properties of some hydrogen bonded and
                                  van der Waals dimers. Part 4. The
                                  acetonitrile dimer . . . . . . . . . . . 226--240
               J. F. Arenas and   
               J. I. Marcos and   
                J. C. Otero and   
         I. L. Tocón and   
                        J. Soto   Nitrenes as intermediates in the thermal
                                  decomposition of aliphatic azides  . . . 241--248
                     Jakob Bohr   Quantum mode phonon forces between chain
                                  molecules  . . . . . . . . . . . . . . . 249--252
       Gy. Göndös and   
       I. Pálinkó   Combined computational and experimental
                                  investigations on the diastereoselective
                                  hydrogenation of steroids by chiral
                                  oxazaborolidine  . . . . . . . . . . . . 253--258
                 P. Janvier and   
           J.-Y. Le Questel and   
                  B. Illien and   
                  S. Suresh and   
                   E. Blart and   
             J.-P. Quintard and   
                      F. Odobel   Semiempirical and spectroscopic study of
                                  a novel porphyrin dyad . . . . . . . . . 259--263
                  T. Marino and   
                   N. Russo and   
                   E. Tocci and   
                     M. Toscano   Gas-phase acidity of proline from
                                  density functional computations  . . . . 264--268
   I. Pálinkó and   
     T. Körtvélyesi   Structural motifs in $ \alpha $-pyridyl-
                                  and $ \alpha $-furylcinnamic acid
                                  assemblies --- A molecular modeling
                                  study  . . . . . . . . . . . . . . . . . 269--275
 Péter Várnai and   
             W. Graham Richards   A density functional study of the
                                  interconversion of carbonyls and
                                  alcohols in solution: Comparison of
                                  reaction mechanisms involving NADPH,
                                  histidine, and tyrosine  . . . . . . . . 276--281
                Gra\.zyna Nowak   Common-sense reasoning cast over D-U
                                  model in simulation of chemical
                                  reactions  . . . . . . . . . . . . . . . 282--289
              Gusztav Schay and   
              Rita Galantai and   
            Monique Laberge and   
                     Judit Fidy   Protein matrix local fluctuations and
                                  substrate binding in HRPC: A proposed
                                  dynamic electrostatic sampling method    290--301
               J. Grembecka and   
             W. A. Sokalski and   
                    P. Kafarski   Quantum chemical analysis of the
                                  interactions of transition state analogs
                                  with leucine aminopeptidase  . . . . . . 302--310
                      Anonymous   List of participants . . . . . . . . . . 311--329

International Journal of Quantum Chemistry
Volume 84, Number 3, 2001

      R. Carbó-Dorca and   
                   J. Karwowski   Theoretical and computational aspects of
                                  extended wave functions  . . . . . . . . 331--337
           Yoichi Yamaguchi and   
         Yasunori Yokomichi and   
          Shiyoshi Yokoyama and   
                 Shinro Mashiko   Time-dependent density functional
                                  calculations of the Q-like bands of
                                  phenylene-linked free-base and zinc
                                  porphyrin dimers . . . . . . . . . . . . 338--347
                    Y. Ohta and   
                    J. Maki and   
               T. Yoshimoto and   
                 Y. Shigeta and   
                   H. Nagao and   
                   K. Nishikawa   Calculation of quasiparticle energy of
                                  molecular systems by the GW method . . . 348--353
               T. Yoshimoto and   
                    Y. Ohta and   
                    J. Maki and   
                 Y. Shigeta and   
                   H. Nagao and   
                   K. Nishikawa   Non-Born--Oppenheimer density functional
                                  theory for excited states by using
                                  Green's function techniques  . . . . . . 354--362
              Hong-Ming Yin and   
              Rui-Qin Zhang and   
               Ben-Hui Yang and   
                  Ke-Li Han and   
                   Guo-Zhong He   The properties and possible
                                  transformation path for
                                  C$_{12}$B$_{24}$N$_{24}$ . . . . . . . . 363--368
                S. Yamanaka and   
                 Y. Shigeta and   
                    Y. Ohta and   
                  D. Yamaki and   
                   H. Nagao and   
                   K. Yamaguchi   Generalized spin orbital GW theory for
                                  spin-frustrated and spin-degenerate
                                  systems  . . . . . . . . . . . . . . . . 369--374
         Rui P. S. Fartaria and   
Fernando M. S. Silva Fernandes and   
     Filomena F. M. Freitas and   
          Pedro C. R. Rodrigues   Phase behavior of C$_{60}$ by computer
                                  simulation using ab-initio interaction
                                  potential  . . . . . . . . . . . . . . . 375--387

International Journal of Quantum Chemistry
Volume 84, Number 4, 2001

            Shigeru Arimoto and   
           Mark Spivakovsky and   
                Hiromu Ohno and   
               Peter Zizler and   
            Keith F. Taylor and   
               Tokio Yamabe and   
                  Paul G. Mezey   Structural analysis of certain linear
                                  operators representing chemical network
                                  systems via the existence and uniqueness
                                  theorems of spectral resolution. VI  . . 389--400
               Hidemi Nagao and   
           Masayoshi Nakano and   
          Kiyoshi Nishikawa and   
              Kizashi Yamaguchi   Theoretical study on quantum dynamics of
                                  Bose system interacting with photon
                                  field  . . . . . . . . . . . . . . . . . 401--408
             V. E. Stefanov and   
                    A. A. Tulub   Migration of protons in a chain of
                                  tyrosine residues  . . . . . . . . . . . 409--415
           Alfred D. French and   
           Glenn P. Johnson and   
        Anne-Marie Kelterer and   
            Michael K. Dowd and   
          Christopher J. Cramer   QM/MM distortion energies in di- and
                                  oligosaccharides complexed with proteins 416--425
                    S. El-Taher   Ab initio study of reactions of hydroxyl
                                  radicals with chloro- and
                                  fluoro-substituted methanes  . . . . . . 426--440

International Journal of Quantum Chemistry
Volume 84, Number 5, 2001

              Jean-Louis Rivail   Foreword . . . . . . . . . . . . . . . . 441--441
                      Anonymous   List of participants . . . . . . . . . . 442--466
                  G. D. Billing   Reactive scattering within a
                                  time-dependent discrete variable
                                  representation . . . . . . . . . . . . . 467--478
                   A. Gross and   
            K. V. Mikkelsen and   
                W. R. Stockwell   A phase-space method for arbitrary
                                  bimolecular gas-phase reactions:
                                  Theoretical description  . . . . . . . . 479--492
                   A. Gross and   
            K. V. Mikkelsen and   
                W. R. Stockwell   A phase-space method for arbitrary
                                  bimolecular gas-phase reactions:
                                  Application to the CH$_3$ CHO+HO and
                                  CH$_3$ OOH+HO reactions  . . . . . . . . 493--512
               Lasse Jensen and   
     Per-Olof Åstrand and   
              Kurt V. Mikkelsen   An atomic capacitance-polarizability
                                  model for the calculation of molecular
                                  dipole moments and polarizabilities  . . 513--522
               Szilvia Nagy and   
             János Pipek   Multiresolution analysis of density
                                  operators, electron density, and energy
                                  functionals  . . . . . . . . . . . . . . 523--529
                  M. Nakano and   
                   K. Yamaguchi   Quantum-phase and information-entropy
                                  dynamics of dimers interacting with a
                                  single-mode coherent field: The
                                  difference between one- and two-exciton
                                  models . . . . . . . . . . . . . . . . . 530--545
                  D. Yamaki and   
                 Y. Shigeta and   
                S. Yamanaka and   
                   H. Nagao and   
                   K. Yamaguchi   Generalized spin orbital calculations of
                                  spin-frustrated molecules  . . . . . . . 546--551
                R. Lefebvre and   
                       B. Stern   Partial rates in the high-frequency
                                  regime of intense-field photoionization
                                  of hydrogen  . . . . . . . . . . . . . . 552--558
                 S. Chalmet and   
                 D. Rinaldi and   
        M. F. Ruiz-López   A QM/MM/continuum model for computations
                                  in solution: Comparison with QM/MM
                                  molecular dynamics simulations . . . . . 559--564
                   R. Curik and   
            F. A. Gianturco and   
                       N. Sanna   The close-coupling-single
                                  center-expansion (CC-SCE) model for
                                  electron scattering from polyatomic
                                  targets  . . . . . . . . . . . . . . . . 565--579
             Hassan Safouhi and   
                  Philip Hoggan   Recent progress in the accurate and
                                  rapid evaluation of all Coulomb
                                  integrals over Slater-type orbitals  . . 580--591
                Y. Kitagawa and   
                    T. Soda and   
                 Y. Shigeta and   
                S. Yamanaka and   
                Y. Yoshioka and   
                   K. Yamaguchi   Improvement of the hybrid density
                                  functional method from the viewpoint of
                                  effective exchange integrals . . . . . . 592--600
                 Y. Shigeta and   
                   H. Nagao and   
                   K. Yamaguchi   Electronic structure calculation by
                                  Monte Carlo diagonalization method . . . 601--606

International Journal of Quantum Chemistry
Volume 84, Number 6, 2001

    Jean-Marie André and   
        Beno\^\it Champagne and   
          Eric A. Perp\`ete and   
               Maxime Guillaume   Linear, cyclic, and Möbius strip
                                  polyacenes: The influence of the
                                  topology on the size-dependent HOMO-LUMO
                                  energy gap . . . . . . . . . . . . . . . 607--616
                   A. Bende and   
     Á. Vibók and   
        G. J. Halász and   
                       S. Suhai   BSSE-free description of the formamide
                                  dimers . . . . . . . . . . . . . . . . . 617--622
                 O. Bouhlel and   
                    M. Zina and   
               S. Boughdiri and   
                     B. Tangour   Theoretical ab initio study of NO and CO
                                  depollution reaction catalyzed by copper 623--629
                 V. Galasso and   
               F. Benedetti and   
                   D. Jones and   
                     A. Modelli   A study of the molecular structure and
                                  spectroscopic properties of polycyclic
                                  polyaza-compounds with diamond-lattice
                                  conformations  . . . . . . . . . . . . . 630--641
             Rama K. Mishra and   
              Ying-Ting Lin and   
                  Shyi-Long Lee   C$_{28}$ (D$_2$): Fullerene growth
                                  mechanism  . . . . . . . . . . . . . . . 642--648
                  M. Nakano and   
                  H. Fujita and   
                M. Takahata and   
             S. Kiribayashi and   
                   K. Yamaguchi   Third-order nonlinear optical properties
                                  of dendritic molecular aggregates:
                                  Effects of fractal architecture  . . . . 649--659
              Pilar Redondo and   
              Antonio Largo and   
         Flor García and   
              Carmen Barrientos   Theoretical study of AlC$_3^+$ . . . . . 660--669
                S. Yamanaka and   
                  D. Yamaki and   
                 Y. Shigeta and   
                   H. Nagao and   
                   K. Yamaguchi   Noncollinear spin density functional
                                  theory for spin-frustrated and
                                  spin-degenerate systems  . . . . . . . . 670--676
     Nurbosyn U. Zhanpeisov and   
         Shinya Higashimoto and   
                  Masakazu Anpo   Selective catalytic reduction of nitric
                                  oxide with ammonia: A theoretical ab
                                  initio study . . . . . . . . . . . . . . 677--685
               Hidemi Nagao and   
              Yasuhito Ohta and   
          Takashi Yoshimoto and   
              Hiroaki Saito and   
                   Jun Maki and   
            Hiroyuki Kawabe and   
                  Koji Ohta and   
              Kiyoshi Nishikawa   Theoretical study on dependence of
                                  hyperpolarizability of one-dimensional
                                  ring system on the delocalization
                                  transition . . . . . . . . . . . . . . . 686--693
            C. Lavín and   
              A. M. Velasco and   
               I. Martín   Spectral properties of neutral selenium
                                  and tellurium. A relativistic treatment  694--704
              A. L. Almeida and   
           J. B. L. Martins and   
                   E. Longo and   
              N. C. Furtado and   
                 C. A. Taft and   
             J. R. Sambrano and   
              W. A. Lester, Jr.   Theoretical study of MgO(001) surfaces:
                                  Pure, doped with Fe, Ca, and Al, and
                                  with and without adsorbed water  . . . . 705--713
V. Bona\vci\'c-Koutecký and   
           Michael Hartmann and   
      Ji\vrí Pittner and   
                   Huub van Dam   Theoretical exploration of ultrafast
                                  spectroscopy of small clusters . . . . . 714--739
           Giuliano Alagona and   
                  Caterina Ghio   Reaction mechanisms between methylamine
                                  and a few Schiff bases: Ab initio
                                  potential energy surfaces of a catalytic
                                  step in semicarbazide sensitive amino
                                  oxidases (SSAO)  . . . . . . . . . . . . 740--749
               D. Sivanesan and   
             V. Subramanian and   
                     B. U. Nair   Solvent effect on DNA base stacked
                                  dimers: An isodensity polarizable
                                  continuum model approach . . . . . . . . 750--758


International Journal of Quantum Chemistry
Volume 85, Number 1, 2001

                    A. I. Panin   Approximate solution of the
                                  representability problem . . . . . . . . 1--17
              Pekka Pyykkö   A note on nodal structures, partial
                                  screening, and periodic trends among
                                  alkali metals and alkaline earths  . . . 18--21
            M. C. Michelini and   
                R. Pis Diez and   
                   A. H. Jubert   Density functional study of small Ni$_n$
                                  clusters, with $ n = 2 - 6, 8$, using
                                  the generalized gradient approximation   22--33
                   H. Isobe and   
                    T. Soda and   
                Y. Kitagawa and   
                  Y. Takano and   
                T. Kawakami and   
                Y. Yoshioka and   
                   K. Yamaguchi   EHF theory of chemical reactions V.
                                  Nature of manganese-oxygen bonds by
                                  hybrid density functional theory (DFT)
                                  and coupled-cluster (CC) methods . . . . 34--43
             J. R. Sambrano and   
           J. B. L. Martins and   
                  J. Andres and   
                    Elson Longo   Theoretical analysis on TiO$_2$ (110)/V
                                  surface  . . . . . . . . . . . . . . . . 44--51
       Remco W. A. Havenith and   
         Joop H. van Lenthe and   
        Leonardus W. Jenneskens   Möbius aromaticity in small [$n$]
                                  trans-annulenes? . . . . . . . . . . . . 52--60
                      Anonymous   Erratum  . . . . . . . . . . . . . . . . 61--61

International Journal of Quantum Chemistry
Volume 85, Number 2, 2001

      Roberto C. Bochicchio and   
                Diego R. Alcoba   On equilibrium intensive thermodynamic
                                  properties of composed $p$-particles in
                                  many-body systems  . . . . . . . . . . . 63--71
                   F. Hagelberg   Pseudorotational dynamics of H$_3^+$ and
                                  Li$_3^+$ . . . . . . . . . . . . . . . . 72--84
        István Fejes and   
                  Ferenc Billes   Investigation of the structural units of
                                  germanium sulfide and selenide by
                                  quantum chemical methods . . . . . . . . 85--91
               Shengyu Feng and   
                   Dacheng Feng   Theoretical studies of
                                  cyclopropylsilylenes: The structures and
                                  stability of cyclopropylsilylene C$_3$
                                  H$_5$ SiH  . . . . . . . . . . . . . . . 92--99
                Guada Barea and   
              Feliu Maseras and   
    Agustí Lledós   Unexpectedly large basis set effects on
                                  the binding of O$_2$ to heme complexes   100--108

International Journal of Quantum Chemistry
Volume 85, Number 3, 2001

            A. M. Tokmachev and   
   A. L. Tchougréeff and   
                 I. A. Misurkin   Ionization potentials within
                                  semiempirical antisymmetrized product of
                                  strictly localized geminals approach . . 109--117
      Gian Luigi Bendazzoli and   
        Stefano Evangelisti and   
              Thierry Leininger   Convergence of the orbital expansion in
                                  a correlated system: A test study on
                                  positronium  . . . . . . . . . . . . . . 118--126
             Xian-Yang Chen and   
             Cheng-Xue Zhao and   
                   Yin Ping and   
                    Guan-Zhi Ju   Theoretical study of reactions between
                                  MH (M $=$ B, Al) and the H$_2$S molecule 127--135
               Toshiki Hara and   
              Susumu Narita and   
             Sukeyuki Kumei and   
               Tai-ichi Shibuya   Complete TDA and RPA Calculations on the
                                  Electronic Transitions of
                                  Fullerene-C$_{60}$ in the CNDO/S and
                                  INDO/S Approximations  . . . . . . . . . 136--161
      Corinne Lacaze-Dufour and   
              Tzonka Mineva and   
                     Nino Russo   Density functional study of the
                                  structural, electronic, and magnetic
                                  properties of neutral and charged
                                  rhodium clusters up to tetramer  . . . . 162--170

International Journal of Quantum Chemistry
Volume 85, Number 4--5, 2001

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 171--171
                      Anonymous   List of participants . . . . . . . . . . 172--195
                A. John Coleman   Reduced density matrices --- Then and
                                  now  . . . . . . . . . . . . . . . . . . 196--203
                  D. Yamaki and   
                   H. Nagao and   
                   K. Yamaguchi   Analysis of difference two-electron
                                  density matrix between two states of
                                  magnetic molecules . . . . . . . . . . . 204--213
               C. Valdemoro and   
               D. R. Alcoba and   
                  L. M. Tel and   
         E. Pérez-Romero   Imposing bounds on the high-order
                                  reduced density matrices elements  . . . 214--224
               M. Tommasini and   
                V. Chernyak and   
                     S. Mukamel   Electronic density-matrix algorithm for
                                  nonadiabatic couplings in molecular
                                  dynamics simulations . . . . . . . . . . 225--238
J. D. Morales-Guzmán and   
                 J. Morales and   
              J. J. Peña   Hamiltonian factorization on the quantum
                                  phase space  . . . . . . . . . . . . . . 239--243
          J. J. Peña and   
                  G. Ovando and   
   D. Morales-Guzmán and   
                     J. Morales   Solvable quartic potentials and their
                                  isospectral partners . . . . . . . . . . 244--250
              Peter Winkler and   
                   Song-Tao Dai   The one-particle Green function ---
                                  revisited  . . . . . . . . . . . . . . . 251--257
            Ajit J. Thakkar and   
              Bhawani S. Sharma   A fresh look at the computation of
                                  spherically averaged electron momentum
                                  densities for wave functions built from
                                  Gaussian-type functions  . . . . . . . . 258--262
             R. Glenn Brook and   
        Paul E. Oppenheimer and   
     Charles A. Weatherford and   
            Ioana Banicescu and   
                   Jianping Zhu   Solving the hydrodynamic formulation of
                                  quantum mechanics: A parallel MLS method 263--271
            Tadafumi Ohsaku and   
              Kizashi Yamaguchi   QED-SCF, MCSCF, and coupled-cluster
                                  methods in quantum chemistry . . . . . . 272--280
              Robert J. Gdanitz   A new version of the multireference
                                  averaged coupled-pair functional
                                  (MR-ACPF-2)  . . . . . . . . . . . . . . 281--300
                 David Fuks and   
                  Simon Dorfman   Vacancy interactions in cluster
                                  expansion formalism  . . . . . . . . . . 301--306
                  Qicun Shi and   
                     Sabre Kais   Quantum criticality at the
                                  large-dimensional limit: Three-body
                                  Coulomb systems  . . . . . . . . . . . . 307--314
               Michael Baer and   
             Alexander M. Mebel   Quantization of the ab initio
                                  nonadiabatic coupling matrix: The C$_2$H
                                  molecule as a case study . . . . . . . . 315--326
                D. J. Klein and   
                    N. H. March   Molecular magnetism via resonating
                                  valence bonds for conjugated radicals
                                  and selected transition metal complexes  327--344
           I. Martín and   
              A. M. Velasco and   
            C. Lavín and   
                  E. Olalla and   
                      E. Bustos   Photoabsorption processes in nitrous
                                  oxide and formaldehyde . . . . . . . . . 345--353
                 David Fuks and   
              Simon Dorfman and   
           Kleber C. Mundim and   
                Donald E. Ellis   Stochastic molecular dynamics in
                                  simulations of metalloid impurities in
                                  metals . . . . . . . . . . . . . . . . . 354--367
               V. Aquilanti and   
                 S. Cavalli and   
                D. De Fazio and   
                       A. Volpi   Theory of electronically nonadiabatic
                                  reactions: Rotational, Coriolis,
                                  spin--orbit couplings and the
                                  hyperquantization algorithm  . . . . . . 368--381
             Bidhan C. Saha and   
                     Anil Kumar   Role of initial orbital alignment in
                                  H$^+$ + K($ 4 p$) collisions at low
                                  energies . . . . . . . . . . . . . . . . 382--391
                 B. Larsson and   
                T. Levitina and   
             E. J. Brändas   On prolate spheroidal wave functions for
                                  signal processing  . . . . . . . . . . . 392--397
               Walter Pötz   Quantum coherent control of Coulomb
                                  enhancement by two-color pulseshaping    398--404
                   R. K. Nesbet   Can an independent-electron model be
                                  exact for an N-electron system?  . . . . 405--410
                 Y. Shigeta and   
             A. M. Ferreira and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Electron propagator calculations with
                                  Kohn--Sham reference states  . . . . . . 411--420
                S. Yamanaka and   
                  D. Yamaki and   
             S. Kiribayashi and   
                   K. Yamaguchi   Generalized spin density functional
                                  theory for noncollinear molecular
                                  magnetism II --- Influence of gradient
                                  correction and self-interaction
                                  correction . . . . . . . . . . . . . . . 421--431
              Jacob Katriel and   
          Federico Zahariev and   
                   Kieron Burke   Symmetry and degeneracy in density
                                  functional theory  . . . . . . . . . . . 432--435
             Marlina Slamet and   
                   Viraht Sahni   Quantal density functional theory of
                                  excited states: Application to an
                                  exactly solvable model . . . . . . . . . 436--448
             P. L. de Boeij and   
                F. Kootstra and   
                 J. G. Snijders   Relativistic effects in the optical
                                  response of HgSe by time-dependent
                                  density functionals theory . . . . . . . 449--454
                   L. E. Porter   Anomalous energy losses for light
                                  projectiles traversing a polyvinylformyl
                                  resin  . . . . . . . . . . . . . . . . . 455--462
             Olivier Quinet and   
            Beno\^\it Champagne   Sum-frequency generation first
                                  hyperpolarizability from time-dependent
                                  Hartree--Fock method . . . . . . . . . . 463--468
              K. K. Stavrev and   
                 S. Urahata and   
                    T. Herz and   
                     J. Han and   
                 D. Coucouvanis   Theoretical study on the electronic
                                  structure and properties of synthetic
                                  MoFe$_3$S$_3$ compounds  . . . . . . . . 469--474
            M. G. Giuffreda and   
              M. S. Deleuze and   
      J.-P. François and   
                 A. B. Trofimov   Theoretical study of the vertical
                                  electron excitation of linear carbon
                                  clusters C$_3$, C$_5$, and C$_7$ . . . . 475--491
      William T. G. Johnson and   
        Michael B. Sullivan and   
          Christopher J. Cramer   meta and para substitution effects on
                                  the electronic state energies and
                                  ring-expansion reactivities of
                                  phenylnitrenes . . . . . . . . . . . . . 492--508
        Edward A. Boudreaux and   
                    Eric Baxter   SCMEH--MO calculations on Cr$_2$ and
                                  Mo$_2$ molecules . . . . . . . . . . . . 509--513
            Karissa Atticks and   
             Robert K. Bohn and   
              H. Harvey Michels   Three conformers observed and
                                  characterized in 1-hexyne  . . . . . . . 514--519
         Donald D. Shillady and   
                 John Craig and   
                    Sarah Rutan   Explicitly correlated SCF study of small
                                  hydrides . . . . . . . . . . . . . . . . 520--528
Ricardo Bicca de Alencastro and   
 Joaquim Delphino Da Motta Neto   Semiempirical INDO/S study on the
                                  solvatochromism of merocyanine dyes  . . 529--538
            Denis Jacquemin and   
            Beno\^\it Champagne   Long-range effects in optimizing the
                                  geometry of stereoregular polymers ---
                                  IV: Explicit determination of the
                                  helical angle  . . . . . . . . . . . . . 539--545
                    J. Cruz and   
L. M. R. Martínez-Aguilera and   
                 R. Salcedo and   
                      M. Castro   Reactivity properties of derivatives of
                                  2-imidazoline: an ab initio DFT study    546--556
          S. P. Kwasniewski and   
      J. P. François and   
                  M. S. Deleuze   Temperature effects on the UV--Vis
                                  electronic spectrum of \em
                                  trans-stilbene . . . . . . . . . . . . . 557--568
             Kevin C. Gross and   
                Paul G. Seybold   Substituent effects on the physical
                                  properties and pK$_a$ of phenol  . . . . 569--579
        Daniela S. Mainardi and   
              Perla B. Balbuena   Surface segregation in bimetallic
                                  nanoclusters: Geometric and
                                  thermodynamic effects  . . . . . . . . . 580--591
        Richard F. W. Bader and   
         Chérif F. Matta   Properties of atoms in crystals:
                                  Dielectric polarization  . . . . . . . . 592--607
               Hidemi Nagao and   
          Yasutaka Kitagawa and   
           Takashi Kawakami and   
          Takashi Yoshimoto and   
              Hiroaki Saito and   
              Kizashi Yamaguchi   Theoretical studies on field-induced
                                  superconductivity in molecular crystals  608--618
           Takashi Kawakami and   
          Yasutaka Kitagawa and   
          Fumitake Matsuoka and   
        Yoshifumi Yamashita and   
              Hiroshi Isobe and   
               Hidemi Nagao and   
              Kizashi Yamaguchi   Possibilities of molecular magnetic
                                  metals and high T$_c$ superconductors in
                                  field effect transistor configurations   619--635

International Journal of Quantum Chemistry
Volume 85, Number 6, 2001

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 637--637
                      Anonymous   List of participants . . . . . . . . . . 638--661
          Stephen P. Molnar and   
                  James W. King   Theory and applications of the
                                  integrated molecular transform and the
                                  normalized molecular moment structure
                                  descriptors: QSAR and QSPR paradigms . . 662--675
             Peter Politzer and   
             Jane S. Murray and   
           Zenaida Peralta-Inga   Molecular surface electrostatic
                                  potentials in relation to noncovalent
                                  interactions in biological systems . . . 676--684
      Ginger M. Chateauneuf and   
           Richard E. Brown and   
                 Bette Jo Brown   Computational studies of
                                  electron-transfer processes in old
                                  yellow enzyme  . . . . . . . . . . . . . 685--692
           Vadim Alexandrov and   
                  Mark Gerstein   Calculating populations of subcellular
                                  compartments using density matrix
                                  formalism  . . . . . . . . . . . . . . . 693--696
                   Paul W. Chun   Thermodynamic molecular switch in
                                  sequence-specific hydrophobic
                                  interactions . . . . . . . . . . . . . . 697--712
Cristiano Ruch Werneck Guimarães and   
    Ricardo Bicca de Alencastro   Evaluating the relative free energy of
                                  hydration of new thrombin inhibitor
                                  candidates using the finite difference
                                  thermodynamic integration (FDTI) method  713--726
          Matthew D. Liptak and   
              George C. Shields   Experimentation with different
                                  thermodynamic cycles used for $ p K_a $
                                  calculations on carboxylic acids using
                                  complete basis set and Gaussian-$n$
                                  models combined with CPCM continuum
                                  solvation methods  . . . . . . . . . . . 727--741


International Journal of Quantum Chemistry
Volume 86, Number 1, 2002

                      Anonymous   Preface: Proceedings of the
                                  international conference on ``Electronic
                                  Structure: Predictions and
                                  Applications'' . . . . . . . . . . . . . 1--1
                      Anonymous   List of participants . . . . . . . . . . 2--9
               Xabier Lopez and   
             Darrin M. York and   
           Annick Dejaegere and   
                 Martin Karplus   Theoretical studies on the hydrolysis of
                                  phosphate diesters in the gas phase,
                                  solution, and RNase A  . . . . . . . . . 10--26
             Antonio Puente and   
           Llorenç Serra   Wigner localization and dynamics in
                                  two-electron semiconductor rings . . . . 27--34
             S. Peter Apell and   
              John R. Sabin and   
              S. B. Trickey and   
                  J. Oddershede   Shape-dependent molecular
                                  polarizabilities . . . . . . . . . . . . 35--39
              E. Valderrama and   
                   J. M. Ugalde   Role of electron-electron coalescence
                                  density in density functional theory . . 40--45
                L. F. Errea and   
           A. Macías and   
           L. Méndez and   
                   A. Riera and   
                    B. Pons and   
                      I. Sevila   Study of molecular orbitals in momentum
                                  space  . . . . . . . . . . . . . . . . . 46--58
           I. Martín and   
              A. M. Velasco and   
                C. Lavín   Theoretical study of the Rydberg spectra
                                  of chemically relevant isovalent
                                  radicals . . . . . . . . . . . . . . . . 59--66
María J. González-Moa and   
        Carmen Terán and   
            Ricardo A. Mosquera   AIM study of pyrimidyl carbocyclic
                                  analogues of nucleosides based on
                                  cyclopentene rings . . . . . . . . . . . 67--78
María Luz Hernández and   
José María Alvariño and   
           Antonio Lagan\`a and   
                Marzio Rosi and   
            Antonio Sgamellotti   Ab initio calculation and
                                  quasi-classical dynamics study of the
                                  two lowest potential energy surfaces of
                                  the O($^1 D$) + HBr system . . . . . . . 79--89
          T. Schönherr and   
                  R. Linder and   
                U. Rosellen and   
                      V. Schmid   Spectroscopic and quantum chemical study
                                  on electronic and geometric properties
                                  of free and embedded dithizone molecules 90--99
            Angels Carvajal and   
             Xiang-Yang Liu and   
               Pere Alemany and   
              Juan J. Novoa and   
               Santiago Alvarez   Ligand effects and dimer formation in
                                  dicoordinated copper(I) complexes  . . . 100--105
                 L. F. Ruiz and   
             P. A. Hervieux and   
                 J. Hanssen and   
              M. F. Politis and   
               F. Martín   Molecular view of charge exchange in
                                  ion-C$_{60}$ collisions  . . . . . . . . 106--113
          Carmen Barrientos and   
              Pilar Redondo and   
                  Antonio Largo   Ionization and protonation of MgC$_3$: A
                                  theoretical study  . . . . . . . . . . . 114--121
               Ibon Alkorta and   
               Isabel Rozas and   
                   Jose Elguero   Theoretical study of the Si-H group as
                                  potential hydrogen bond donor  . . . . . 122--129
             Fatima Ijjaali and   
       Manuel Alcamí and   
           Otilia Mó and   
     Manuel Yáñez   High-level ab initio study of the N$^+$
                                  ($^3$P) + SH$_2$ reactions in the gas
                                  phase: Role of spin-forbidden pathways   130--137
          Laurence Boutreau and   
          Jeanine Tortajada and   
               Alberto Luna and   
       Manuel Alcamí and   
           Otilia Mó and   
     Manuel Yáñez   Perturbation of the intramolecular
                                  hydrogen bonds of glucose by Cu$^+$
                                  association  . . . . . . . . . . . . . . 138--144

International Journal of Quantum Chemistry
Volume 86, Number 2, 2002

        J. Fernández and   
               F. Martín   In search of new resonance structures in
                                  dissociative photoionization of H$_2$    145--150
         Luis Rincón and   
                 Rafael Almeida   An analysis of the topology of the
                                  electron charge density and the
                                  reactant-product electronic structure
                                  variation along the intrinsic reaction
                                  coordinate . . . . . . . . . . . . . . . 151--166
               J. C. Losada and   
               R. M. Benito and   
               F. J. Arranz and   
                     F. Borondo   Frequency map analysis and scars in
                                  molecular vibrations . . . . . . . . . . 167--174
                  L. Seidel and   
 C. González-Giralda and   
               R. M. Benito and   
                     F. Borondo   Quantum manifestations of classical
                                  trajectories in molecular systems  . . . 175--181
                L. F. Errea and   
           A. Macías and   
           L. Méndez and   
          I. Rabadán and   
                   A. Riera and   
                        P. Sanz   Molecular treatment of charge transfer
                                  cross sections in N$^{5+}$ collisions
                                  with H$_2$ . . . . . . . . . . . . . . . 182--189
      Jos Luis López and   
             Marcos Mandado and   
        Ana M. Graña and   
            Ricardo A. Mosquera   Approximate transferability in
                                  alkanenitriles . . . . . . . . . . . . . 190--198
    Siegfried Höfinger and   
                Martin Wendland   Method/basis set dependence of the
                                  traceless quadrupole moment calculation
                                  for N$_2$, CO$_2$, SO$_2$, HCl, CO,
                                  NH$_3$, PH$_3$, HF, and H$_2$O . . . . . 199--217
                R. J. Needs and   
              P. R. C. Kent and   
               A. R. Porter and   
               M. D. Towler and   
                   G. Rajagopal   Quantum Monte Carlo calculations for
                                  ground and excited states  . . . . . . . 218--225
                   F. Duque and   
          A. Mañanes and   
               L. M. Molina and   
         M. J. López and   
                   J. A. Alonso   Computer simulation of cluster
                                  assembling . . . . . . . . . . . . . . . 226--238
                R. Valiente and   
        F. Rodríguez and   
             J. A. Aramburu and   
                  M. Moreno and   
             M. T. Barriuso and   
                   C. Sousa and   
                    C. de Graaf   Optical spectroscopy of
                                  (C$_2$H$_5$NH$_3$)$_2$CdCl$_4$:Cu$^{2+}$
                                  under pressure: Study of Cu$^{2+}$ local
                                  structure from theoretical calculations  239--244

International Journal of Quantum Chemistry
Volume 86, Number 3, 2002

              B. L. Burrows and   
                   M. Cohen and   
                    T. Feldmann   A theory of shift operators with
                                  applications to nonharmonic systems  . . 245--255
                 Feiwu Chen and   
             E. R. Davidson and   
                  Suehiro Iwata   New time-independent perturbation theory
                                  for the multireference problem . . . . . 256--264
               Shi-Hai Dong and   
                       R. Lemus   Ladder operators for the modified
                                  Pöschl--Teller potential  . . . . . . . . 265--272
               Ralph G. Pearson   Improving the energies of approximate
                                  wave functions using the concepts of
                                  density functional theory  . . . . . . . 273--279
       Michael C. Böhm and   
            Joachim Schulte and   
          Rafael Ramírez   On the influence of nuclear fluctuations
                                  on calculated NMR shieldings of benzene
                                  and ethylene: a Feynman path integral-ab
                                  initio investigation . . . . . . . . . . 280--296
         P. Cabral do Couto and   
               R. C. Guedes and   
         B. J. Costa Cabral and   
   J. A. Martinho Simões   Phenol O-H bond dissociation energy in
                                  water clusters . . . . . . . . . . . . . 297--304
                   Ji Zhang and   
                 Jijun Xiao and   
                    Heming Xiao   Theoretical studies on heats of
                                  formation for cubylnitrates using
                                  density functional theory B3LYP method
                                  and semiempirical MO methods . . . . . . 305--312
      Roberto C. Bochicchio and   
                Diego R. Alcoba   Erratum: On equilibrium intensive
                                  thermodynamic properties of composed
                                  $p$-particles in many-body systems . . . 313--321
           Alfred D. French and   
           Glenn P. Johnson and   
        Anne-Marie Kelterer and   
            Michael K. Dowd and   
          Christopher J. Cramer   Erratum: QM/MM distortion energies in
                                  di- and oligosaccharides complexed with
                                  proteins . . . . . . . . . . . . . . . . 322--322
                      Anonymous   Erratum: Introduction  . . . . . . . . . 323--323
                      Anonymous   Erratum: List of participants  . . . . . 324--324

International Journal of Quantum Chemistry
Volume 86, Number 4, 2002

            S. A. Alexander and   
                 R. L. Coldwell   Solution of the Kronig--Penney model
                                  using variational Monte Carlo  . . . . . 325--329
            S. Mukhopadhyay and   
               K. Bhattacharyya   Bound states of oscillators in infinite
                                  and finite domains: A semiclassical
                                  study  . . . . . . . . . . . . . . . . . 330--341
                   R. K. Nesbet   Orbital functional theory of linear
                                  response and excitation  . . . . . . . . 342--346
                 Weihua Zhu and   
                 Guo-Shi Wu and   
                Yuansheng Jiang   Incorporation of solvent effects into
                                  density functional predictions of
                                  molecular polarizabilities and
                                  hyperpolarizabilities  . . . . . . . . . 347--355
                 Ljup\vco Pejov   Interaction of acetonitrile with
                                  alkaline metal cations: A density
                                  functional, coupled-cluster, and
                                  quadratic configuration interaction
                                  study  . . . . . . . . . . . . . . . . . 356--367
             P. Kolandaivel and   
              T. Mahalingam and   
                    K. Sugandhi   Polarizability and chemical hardness ---
                                  A combined study of wave function and
                                  density functional theory approach . . . 368--375
    S. Mateos-Cortés and   
                 E. Ley-Koo and   
                     S. A. Cruz   Hydrogen molecular ion inside penetrable
                                  prolate spheroidal boxes: Electronic and
                                  vibrational properties . . . . . . . . . 376--389
                 Weihua Zhu and   
                 Guo-Shi Wu and   
                Yuansheng Jiang   Substitution effects on the molecular
                                  structures and the longitudinal
                                  molecular polarizabilities of all-trans
                                  polyacetylene oligomers of increasing
                                  size . . . . . . . . . . . . . . . . . . 390--400
              Tomofumi Tada and   
                    Yuriko Aoki   An analytical molecular orbital approach
                                  for modeling of low-dimensional
                                  conductors in molecular crystals . . . . 401--415

International Journal of Quantum Chemistry
Volume 86, Number 5, 2002

                C. R. Sarma and   
            N. Ravi Shankar and   
                     S. Rettrup   A graphical scheme for representing
                                  many-electron spin-free configurations   417--421
              Raul Palmeiro and   
         Luis Manuel Frutos and   
            Obis Castaño   Note on the theory of bifurcation of
                                  chemical reactions . . . . . . . . . . . 422--425
               B. A. Kotsos and   
                  M. E. Grypeos   Variation of the $ \hbar \omega $ with
                                  the particle number and the appearance
                                  of ``kinks'' for atomic clusters . . . . 426--432
               Shi-Hai Dong and   
                   R. Lemus and   
                       A. Frank   Ladder operators for the Morse potential 433--439
             I. I. Guseinov and   
                  B. A. Mamedov   On the calculation of arbitrary
                                  multielectron molecular integrals over
                                  Slater-type orbitals using recurrence
                                  relations for overlap integrals. III.
                                  Auxiliary functions $ Q^q_{nn'} $ and $
                                  G^q_{-nn'} $ . . . . . . . . . . . . . . 440--449
             I. I. Guseinov and   
                  B. A. Mamedov   On the calculation of arbitrary
                                  multielectron molecular integrals over
                                  Slater-type orbitals using recurrence
                                  relations for overlap integrals. IV. Use
                                  of recurrence relations for basic
                                  two-center overlap and hybrid integrals  450--455
            Yuuichi Orimoto and   
                    Yuriko Aoki   Ab initio through-space/bond interaction
                                  analysis of the long C-C bonds in
                                  Bi(anthracene-9,10-dimethylene)
                                  photoisomers . . . . . . . . . . . . . . 456--467
               Dongju Zhang and   
                Yongjun Liu and   
                 Haiquan Hu and   
                    Chengbu Liu   Inner-sphere reorganization for redox
                                  pairs M(NH$_3$)$_6^{2 + / 3+}$ (M $=$
                                  Mn, Fe, and Co): Models and calculations 468--477
   R. Rajeswara Palanichamy and   
                    K. Iyakutti   Structural stability analysis of Wigner
                                  crystal with Gaussian and Yukawa-type
                                  positive background  . . . . . . . . . . 478--486
         Monika S. K. Fuchs and   
             Alexey M. Shor and   
              Notker Rösch   The hydration of the uranyl dication:
                                  Incorporation of solvent effects in
                                  parallel density functional calculations
                                  with the program \sc ParaGauss . . . . . 487--501
                Rita Kakkar and   
             Bhupendra K. Sarma   Theoretical study of the excited singlet
                                  and triplet states of alloxan  . . . . . 502--509

International Journal of Quantum Chemistry
Volume 86, Number 6, 2002

                   Hiromi Nakai   Simultaneous determination of nuclear
                                  and electronic wave functions without
                                  Born--Oppenheimer approximation: Ab
                                  initio NO+MO/HF theory . . . . . . . . . 511--517
                 Daren Guan and   
                 Xizhang Yi and   
              Qingtian Meng and   
                Yujun Zheng and   
               Jianzhong Wu and   
                   Jiazhong Sun   Statistical mechanics of energy transfer
                                  in gas-surface scattering: A dynamical
                                  Lie algebraic approach . . . . . . . . . 518--530
              Xue Dong Gong and   
               He Ming Xiao and   
                        He Tian   Comparative studies on the structures,
                                  infrared spectrum, and thermodynamic
                                  properties of phthalocyanine using ab
                                  initio Hartree--Fock and density
                                  functional theory methods  . . . . . . . 531--540
             Abraham F. Jalbout   High level ab initio and density
                                  functional theory calculations of the
                                  dissociation energies, ionization
                                  energies, geometrical variations, and
                                  vibrational modes of ground and excited
                                  CO$_2$, CO$_2^+$, and CO$_2^{2+}$  . . . 541--568


International Journal of Quantum Chemistry
Volume 87, Number 1, 2002

               Xue-Shen Liu and   
                  Li-Wei Su and   
                   Pei-Zhu Ding   Symplectic algorithm for use in
                                  computing the time-independent
                                  Schrödinger equation  . . . . . . . . . . 1--11
                      M. Kohout   On the relationship between the
                                  one-electron and Bohm's quantum
                                  potential  . . . . . . . . . . . . . . . 12--14
          T. Özdo\ugan and   
                       M. Orbay   Evaluation of two-center overlap and
                                  nuclear attraction integrals over
                                  Slater-type orbitals with integer and
                                  noninteger principal quantum numbers . . 15--22
                    A. I. Panin   Pure representability problem and new
                                  models of the electronic Fock space  . . 23--36
                      Henk Buck   Calculated geometries of dications of
                                  bis odd-membered $ \pi $-ring systems
                                  containing a NCN fragment and related $
                                  \pi $-systems. An opposite out-of-plane
                                  rotation of the $ 4 n \pi $-ring
                                  subsystems . . . . . . . . . . . . . . . 37--48
               Zhengyu Zhou and   
                 Guang Chen and   
               Xingmin Zhou and   
                         Hui Fu   Computational studies on density
                                  function theory for the bimolecular
                                  metathesis reaction CH$_3$ + HCl $
                                  \leftrightarrow $ CH$_4$ + Cl  . . . . . 49--57

International Journal of Quantum Chemistry
Volume 87, Number 2, 2002

          Lluís Amat and   
       Ramon Carbó-Dorca   Use of promolecular ASA density
                                  functions as a general algorithm to
                                  obtain starting MO in SCF calculations   59--67
              B. L. Burrows and   
                     A. T. Amos   Wavepacket propagation in simple
                                  molecular systems  . . . . . . . . . . . 68--80
                  A. K. Das and   
                   M. Ehara and   
                   H. Nakatsuji   Excited states of Na and Al
                                  iso-electronic ions: Symmetry adapted
                                  cluster-configuration interaction study  81--88
        Fernando Mendizabal and   
              Claudio Olea-Azar   Metallomacrocycle (MacM) complex with
                                  cyanide as bridged ligand: Electronic
                                  structures of [MacMCN]$_n$ . . . . . . . 89--100
         Vladimir A. Basiuk and   
 Alvaro H. Crevenna Escobar and   
Héctor M. Montiel Molina   Basis set effects on B3LYP geometries
                                  and energies: case study of interstellar
                                  reaction HN\doublebondCH$_2$ +$^\cdot $
                                  C\triplebondN $ \rightarrow $
                                  H$_2$N\bondC($^\cdot
                                  $)H\bondC\triplebondN  . . . . . . . . . 101--109

International Journal of Quantum Chemistry
Volume 87, Number 3, 2002

             Dulal C. Ghosh and   
           Jibanananda Jana and   
             Soma Bhattacharyya   Density functional and molecular orbital
                                  study of physical process of inversion
                                  of nitrogen trifluoride (NF$_3$)
                                  molecule . . . . . . . . . . . . . . . . 111--134
           Hiroshi Ichikawa and   
                     Ken Sakata   Aromaticity/antiaromaticity in cyclic
                                  conjugated hydrocarbons  . . . . . . . . 135--144
            Arvids Stashans and   
             Cesar Zambrano and   
            Alfredo Sanchez and   
             Luis Miguel Procel   Structural properties of PbTiO$_3$ and
                                  PbZr$_x$Ti$_{1 - x}$O$_3$: A
                                  quantum-chemical study . . . . . . . . . 145--151
               Congmin Kang and   
               Dacheng Feng and   
               Chuansong Qi and   
                 Weian Zhao and   
                  Zhengting Cai   Comparative study of folate cofactor
                                  models . . . . . . . . . . . . . . . . . 152--157
  Damián A. Scherlis and   
         Darío A. Estrin   Structure and spin-state energetics of
                                  an iron porphyrin model: An assessment
                                  of theoretical methods . . . . . . . . . 158--166
                Dennis Caldwell   Book review  . . . . . . . . . . . . . . 167--167
                Dennis Caldwell   Book review  . . . . . . . . . . . . . . 168--169

International Journal of Quantum Chemistry
Volume 87, Number 4, 2002

                    F. P. Temme   On Uniform $ (1 \leq I_i \leq 3) $
                                  $n$-fold $ I^{\rm outer} M(i_1 \cdots
                                  i_n)$ dual tensorial sets, spin irreps
                                  from $ S U(3 \leq m) \times {\cal S}_n
                                  \supset \cdots \supset {\cal S}_n$
                                  weight sets: a direct role for $
                                  (n)$-partitional catalogs of $ {\cal
                                  S}_n$ combinatorics in spin physics  . . 171--180
                     Yuxiang Bu   The bonding character of AlSO isomers in
                                  quartet excited states: Ab initio and
                                  density functional theory studies  . . . 181--191
               Zun Yao Wang and   
              Xue Dong Gong and   
                Jin Shan Li and   
                   He Ming Xiao   An investigation on the reaction
                                  mechanism of the F$_2$ + Cl$_2$ $
                                  \rightarrow $ 2ClF using the B3LYP
                                  method . . . . . . . . . . . . . . . . . 192--197
        Roman F. Nalewajski and   
        El\vzbieta \'Switka and   
                 Artur Michalak   Information distance analysis of
                                  molecular electron densities . . . . . . 198--213
          J. Antolín and   
         J. C. Cuchí and   
                   J. C. Angulo   Minimum cross-entropy estimation of
                                  internally folded densities from Compton
                                  profiles . . . . . . . . . . . . . . . . 214--219
                  A. Dhouib and   
                 K. Essalah and   
                 B. Tangour and   
                   M. Abderraba   Gyroscopic tensor ab initio calculation
                                  of the molecular crystals: (Mo$_6$ $
                                  X_{14}$)$^{2-}$ Y$^-$ (TTF$^+$)$_3$ (X
                                  $=$ Br, Cl and Y $=$ Br, Cl, I)  . . . . 220--224
             Franklin Erazo and   
                Arvids Stashans   Structural and electronic properties of
                                  La-doped CaTiO$_3$ crystal . . . . . . . 225--231
               Kay J. Steen and   
                Lars Erik Smith   Reducing search time for optimal
                                  geometry of small molecular clusters . . 232--239
     Humberto Soscún and   
            Olga Castellano and   
    Javier Hernández and   
                Alan Hinchliffe   Theoretical study of the structural,
                                  vibrational, and topologic properties of
                                  the charge distribution of the molecular
                                  complexes between thiophene and Brönsted
                                  acid sites of zeolites . . . . . . . . . 240--253
         Rovshan G. Sadygov and   
               Daniel Neuhauser   Dynamics of primary charge separation in
                                  bacterial photosynthesis using the
                                  multilevel Redfield-Davies secular
                                  approach . . . . . . . . . . . . . . . . 254--263

International Journal of Quantum Chemistry
Volume 87, Number 5, 2002

                    P. Mach and   
                   J. Urban and   
                 J. Leszczynski   Ab initio study of electronic spectra
                                  of merocyanine 540 and its photoproducts 265--269
        F. J. Gálvez and   
          E. Buendía and   
                       A. Sarsa   Variational Monte Carlo calculations for
                                  some cations and anions of the first-row
                                  atoms using explicitly correlated wave
                                  functions  . . . . . . . . . . . . . . . 270--274
          Agostinho Serrano and   
                  Sylvio Canuto   Effect of bond-length alternation on the
                                  dipole hyperpolarizability of phenol
                                  blue . . . . . . . . . . . . . . . . . . 275--279
               Zhengyu Zhou and   
                Xueli Cheng and   
                  Aiping Fu and   
                     Dongmei Du   Theoretical calculation of activation
                                  energy barrier from vibrational
                                  frequencies for the reaction of O($^3$P)
                                  with CHFCl . . . . . . . . . . . . . . . 280--287
                 Lai-Cai Li and   
                  Jing Wang and   
                   Xin Wang and   
                An-Min Tian and   
                  Ning-Bew Wong   Quantum chemical study of the reaction
                                  mechanism of ozone and methane with
                                  fluorine and chlorine atoms  . . . . . . 288--292
               Nengwu Zheng and   
                   Tao Wang and   
                 Dongxia Ma and   
                       Tao Zhou   Simple method for the precise
                                  calculation of atomic energy levels of
                                  IB elements in the periodic table  . . . 293--302
               Anik Peeters and   
             C. Van Alsenoy and   
                  F. Bartha and   
            F. Bogár and   
                M.-L. Zhang and   
                V. E. Van Doren   Ab initio calculation of the Young's
                                  modulus of$ \alpha $-polyamides  . . . . 303--310
Carlos Mauricio R. Sant'Anna and   
     Vivian Passos De Souza and   
     Deogenes Santos De Andrade   Semiempirical simulation of a
                                  theta-class glutathione
                                  S-transferase-catalyzed glutathione
                                  attack to the allelochemical DIMBOA  . . 311--321
                  E. Romera and   
               J. S. Dehesa and   
                        T. Koga   Erratum: Analytical Schwartz density
                                  applied to heavy two-electron ions . . . 322--322

International Journal of Quantum Chemistry
Volume 87, Number 6, 2002

                   Paul W. Chun   Beyond the Planck--Benzinger thermal
                                  work function: New insights into the
                                  role of molecular switches in biology    323--353
         Aleksandra Miri\'c and   
         Milo\vs Mil\vci\'c and   
           Sne\vzana D. Zari\'c   Theoretical study of metal ligand
                                  aromatic cation-$ \pi $ interactions of
                                  [Co(NH$_3$)$_6$]$^{3+}$ with benzene . . 354--359
               Shengyu Feng and   
               Dacheng Feng and   
                Meijiang Li and   
                    Yufang Zhou   Theoretical studies on the structures
                                  and isomerization of methylene
                                  lithium-chlorosilylenoid H$_2$ C SiLiCl  360--365
               S. Olszewski and   
                    M. Baszczak   Magnetoresistance effect, Runge--Lenz
                                  vector, and the torque vector due to
                                  anisotropy of electron orbits in cubic
                                  lattices submitted to the action of a
                                  constant magnetic field  . . . . . . . . 366--377
                H. Moustafa and   
                S. El-Taher and   
                M. F. Shibl and   
                   Rifaat Hilal   Equilibrium geometry and gas-phase
                                  proton affinity of 2-thiouracil
                                  derivatives  . . . . . . . . . . . . . . 378--388
                H. Moustafa and   
              K. M. El-Sawy and   
                   Rifaat Hilal   Electronic structure of some adenosine
                                  receptor antagonists: I. Equilibrium
                                  geometries, charge density
                                  distributions, and substituent effects   389--399


International Journal of Quantum Chemistry
Volume 88, Number 1, 2002

                      Anonymous   Photo of Gilda H. Loew . . . . . . . . . 1--1
            Harel Weinstein and   
                 Hugo O. Villar   Preface  . . . . . . . . . . . . . . . . 3--4
                      Anonymous   Gilda H. Loew, Ph.D. list of
                                  publications . . . . . . . . . . . . . . 5--16
                      Anonymous   Gilda H. Loew, Ph.D., C. V.  . . . . . . 17--18
             Peter Politzer and   
             Jane S. Murray and   
               Monica C. Concha   The complementary roles of molecular
                                  surface electrostatic potentials and
                                  average local ionization energies with
                                  respect to electrophilic processes . . . 19--27
           Eleanore Seibert and   
       J. B. Alexander Ross and   
                    Roman Osman   Quantum mechanical investigation of the
                                  electronic structure and spectral
                                  properties of
                                  6,8-dimethylisoxanthopterin  . . . . . . 28--33
      Alexander V. Nemukhin and   
              Igor A. Topol and   
                Stanley K. Burt   Energy profiles for the rate-limiting
                                  stage of the serine protease prototype
                                  reaction . . . . . . . . . . . . . . . . 34--40
          Cezary Czaplewski and   
           Daniel R. Ripoll and   
                  Adam Liwo and   
Sylwia Rodziewicz-Motowid\lo and   
           Ryszard J. Wawak and   
             Harold A. Scheraga   Can cooperativity in hydrophobic
                                  association be reproduced correctly by
                                  implicit solvation models? . . . . . . . 41--55
             Marta Filizola and   
                Danni L. Harris   Molecular determinants of recognition
                                  and activation at
                                  GABA$_A$/benzodiazepine receptors  . . . 56--64
             Irache Visiers and   
        Barbara J. Ebersole and   
            Stella Dracheva and   
           Juan Ballesteros and   
          Stuart C. Sealfon and   
                Harel Weinstein   Structural motifs as functional
                                  microdomains in G-protein-coupled
                                  receptors: Energetic considerations in
                                  the mechanism of activation of the
                                  serotonin 5-HT$_{2A}$ receptor by
                                  disruption of the ionic lock of the
                                  arginine cage  . . . . . . . . . . . . . 65--75
        Judy Barnett-Norris and   
               Dow P. Hurst and   
               Kurt Buehner and   
        Juan A. Ballesteros and   
            Frank Guarnieri and   
             Patricia H. Reggio   Agonist alkyl tail interaction with
                                  cannabinoid CB1 receptor V6.43/I6.46
                                  groove induces a helix $6$ active
                                  conformation . . . . . . . . . . . . . . 76--86
  Alexandra Kilshtain-Vardi and   
                 Gil Shoham and   
                Amiram Goldblum   Mechanism of action of zinc proteinases:
                                  A MNDO/d/H study of alternative
                                  general-acid general-base catalytic
                                  pathways for carboxypeptidase-A  . . . . 87--98
           James Rabinowitz and   
             Stephen Little and   
                  Katrina Brown   Why does $5$-methylchrysene interact
                                  with DNA as both a planar and a
                                  nonplanar polycyclic aromatic
                                  hydrocarbon? Quantum mechanical studies  99--106
              Oriol Llorens and   
              Juan J. Perez and   
                 Hugo O. Villar   Investigation of structural and
                                  electronic biases in mutagenic compounds 107--117
Guillermina L. Estiú and   
           Rodolfo M. Rasia and   
            Julia A. Cricco and   
          Alejandro J. Vila and   
              Michael C. Zerner   Is there a bridging ligand in
                                  metal-substituted zinc $ \beta
                                  $-lactamases? A spectroscopic and
                                  theoretical answer . . . . . . . . . . . 118--132
           Giuliano Alagona and   
              Caterina Ghio and   
                  Susanna Monti   $5$-fluorouracil dimers in aqueous
                                  solution: molecular dynamics in water
                                  and continuum solvation  . . . . . . . . 133--146
         Andrew T. Pudzianowski   A protoporphyrin IX-based model for
                                  cytochrome P-450 iron-binding
                                  inhibitors: SAM1 calculations of
                                  structure and complexation enthalpy  . . 147--153
                   O. Tapia and   
                Henk Fidder and   
           Vicent S. Safont and   
        Mónica Oliva and   
             Juan Andrés   Enzyme catalysis: Transition structures
                                  and quantum dynamical aspects: Modeling
                                  Rubisco's oxygenation and carboxylation
                                  mechanisms . . . . . . . . . . . . . . . 154--166
   Ramon Carbó-Dorca and   
            Emili Besalú   Fundamental quantum QSAR (Q$^2$ SAR)
                                  equation: extensions, nonlinear terms,
                                  and generalizations within extended
                                  Hilbert-Sobolev spaces . . . . . . . . . 167--182
                Danni L. Harris   Cytochrome P450nor: A nitric oxide
                                  reductase --- Structure, spectra, and
                                  mechanism  . . . . . . . . . . . . . . . 183--200
             Marta Filizola and   
                  Juan J. Perez   Assessment of the bioactive conformation
                                  of the vasoactive intestinal peptide by
                                  computational methods  . . . . . . . . . 201--210
           Thomas L. Poulos and   
            Tiffany Barrows and   
                 B. Bhaskar and   
    Christopher A. Bonagura and   
                     Huiying Li   Coupling crystallography and
                                  computational biochemistry in
                                  understanding heme enzyme structure and
                                  function . . . . . . . . . . . . . . . . 211--219
          Gustavo A. Arteca and   
                 Kalyani Veluri   Metastability of protein native folds
                                  with respect to global variations in
                                  primary sequence . . . . . . . . . . . . 220--225
                  David E. Woon   Ab initio quantum chemical studies of
                                  reactions in astrophysical ices. 4.
                                  Reactions in ices involving HCOOH,
                                  CH$_2$ NH, HCN, HNC, NH$_3$, and H$_2$O  226--235
           Eric C. Magnuson and   
            Jessica Koehler and   
                  Gene Lamm and   
                 George R. Pack   Mg(H$_2$O)$_6^{2+}$--$ \pi $ (cytosine)
                                  interactions in a DNA dodecamer  . . . . 236--243

International Journal of Quantum Chemistry
Volume 88, Number 2, 2002

  Antonio Carlos Niedwieski and   
Jaísa Fernandes Soares and   
       George Jeffery Leigh and   
   Fábio Souza Nunes and   
 Joaquim Delphino Da Motta Neto   Semiempirical INDO/S calculations on the
                                  absorption spectrum of mono- and
                                  trinuclear vanadium(II) complexes  . . . 245--251
              A. Canal Neto and   
                F. E. Jorge and   
                   M. De Castro   Improved generator coordinate
                                  Hartree--Fock method applied to generate
                                  Gaussian basis sets for the
                                  isoelectronic series of the atoms He to
                                  Ne . . . . . . . . . . . . . . . . . . . 252--262
                 Shun S. Lo and   
              Daniel A. Morales   Closed-form rectangular atomic wave
                                  functions of an $N$-dimensional atom . . 263--274
                 Haiquan Hu and   
                     Zhida Chen   Effect of the orbitals of the bridging
                                  group on magnetic coupling . . . . . . . 275--279
      J. C. López V. and   
               A. L. Rivera and   
             Yu. F. Smirnov and   
                       A. Frank   Simple evaluation of Franck--Condon
                                  factors and non-Condon effects in the
                                  Morse potential  . . . . . . . . . . . . 280--295
                 Tarmo Tamm and   
             Jüri Tamm and   
                  Mati Karelson   Theoretical study of the effect of
                                  counterions on the structure of pyrrole
                                  oligomers  . . . . . . . . . . . . . . . 296--301

International Journal of Quantum Chemistry
Volume 88, Number 3, 2002

                N. M. Avram and   
      Gh. E. Dr\=ag\=anescu and   
                   M. R. Kibler   $ E \otimes \epsilon $ Jahn--Teller
                                  anharmonic coupling for an octahedral
                                  system . . . . . . . . . . . . . . . . . 303--309
        Chandan Kumar Modal and   
            S. P. Bhattacharyya   Time-dependent Fourier grid Hamiltonian
                                  method for studying the curve crossing
                                  dynamics: Dynamics of predissociation of
                                  NaI  . . . . . . . . . . . . . . . . . . 310--316
              Daniel A. Morales   Bounds for the total $ \pi $-electron
                                  energy . . . . . . . . . . . . . . . . . 317--330
              Xue Dong Gong and   
               He Ming Xiao and   
                    Pin Gao and   
                        He Tian   Effect of trimethylsilyl substitution on
                                  the structure and properties of
                                  phthalocyanine: A density functional
                                  theory study . . . . . . . . . . . . . . 331--341
     J. M. Hernández and   
             Ana M. Herrera and   
   J. García-Serrano and   
              J. F. Rivas-Silva   Theoretical study of
                                  $p$-methacryloyl-aminophenylarsonic acid 342--346
                   Siwei Bi and   
                Chengbu Liu and   
                Changqiao Zhang   Structural modeling and
                                  magnetostructural correlations for
                                  heterobinuclear Cu(II)--Ni(II) complex   347--354
         Rui P. S. Fartaria and   
Fernando M. S. Silva Fernandes and   
     Filomena F. M. Freitas and   
          Pedro C. R. Rodrigues   Erratum: Phase behavior of C$_{60}$ by
                                  computer simulation using ab-initio
                                  interaction potential  . . . . . . . . . 355--355

International Journal of Quantum Chemistry
Volume 88, Number 4, June 15, 2002

   Andrei L. Tchougréeff   Introduction . . . . . . . . . . . . . . 357--357
              Alexey V. Sokolov   Radical addition to the vinyl C$ \equiv
                                  $C bond: Quantum chemistry model of the
                                  reaction . . . . . . . . . . . . . . . . 358--369
             A. V. Sinitsky and   
           M. B. Darhovskii and   
   A. L. Tchougréeff and   
                 I. A. Misurkin   Effective crystal field for trivalent
                                  first transition row ions  . . . . . . . 370--379
           Vladimir I. Pupyshev   Hellmann--Feynman theorem near the
                                  threshold  . . . . . . . . . . . . . . . 380--391
                     F. Torrens   Computing the Kekulé structure count for
                                  alternant hydrocarbons . . . . . . . . . 392--397
         V. O. Cheranovskii and   
            E. V. Ezerskaya and   
                  I. Özkan   Energy spectrum of extended Hubbard
                                  model with spin-dependent hopping and
                                  related spin ladder model  . . . . . . . 398--402
            A. M. Tokmachev and   
       A. L. Tchougréeff   Generic molecular mechanics as based on
                                  local quantum description of molecular
                                  electronic structure . . . . . . . . . . 403--413
            Vadim A. Bataev and   
          Eugeniy K. Dolgov and   
     Alexandr V. Abramenkov and   
       Vladimir I. Pupyshev and   
                Igor A. Godunov   Features of the fluorine-substituted
                                  acetaldehydes dynamics in the low-lying
                                  electronic states: Quantum mechanical
                                  study of the CHF$_2$CHO molecule lowest
                                  excited singlet state  . . . . . . . . . 414--425
  Andréi Zaitsevskii and   
            Christian Teichteil   Ab initio quasirelativistic calculations
                                  on electronic transitions in ICl by the
                                  multireference many-body perturbation
                                  theory . . . . . . . . . . . . . . . . . 426--432
         Helen N. Timokhina and   
   Alexander A. Ovchinnikov and   
         Konstantin V. Bozhenko   Ab initio quantum chemical calculations
                                  of a cluster C$_8$H$_{12}$ . . . . . . . 433--435
            A. Y. Timoshkin and   
             E. I. Davydova and   
         T. N. Sevastianova and   
              A. V. Suvorov and   
                 H. F. Schaefer   Relationship between the energy of
                                  donor--acceptor bond and the
                                  reorganization energy in molecular
                                  complexes  . . . . . . . . . . . . . . . 436--440
             Elena F. Sheka and   
      Ekaterina A. Nikitina and   
         Valentin A. Zayets and   
              Ilya Ya. Ginzburg   High-spin silicon fullerene Si$_{60}$
                                  and its oligomers  . . . . . . . . . . . 441--448
     Parvaz K. Berzigiyarov and   
         Valentin A. Zayets and   
          Ilya Ya. Ginzburg and   
        Vladimir F. Razumov and   
                 Elena F. Sheka   NANOPACK: Parallel codes for
                                  semiempirical quantum chemical
                                  calculations of large systems in the $ s
                                  p$- and $ s p d$-basis . . . . . . . . . 449--462
                S. P. Dolin and   
                A. A. Levin and   
          T. Yu. Mikhailova and   
                M. V. Solin and   
             L. I. Trakhtenberg   Quantum chemistry of ferroelectric
                                  solids: Electronic structures and
                                  peculiar behavior of zero-dimensional
                                  K$_3$H(SO$_4$)$_2$-like materials  . . . 463--471
            R. A. Evarestov and   
                    A. I. Panin   Effects of electronic correlation on
                                  local properties of electronic structure
                                  of TiO$_2$ and Ti$_2$O$_3$ crystals: DFT
                                  and post-HF approaches . . . . . . . . . 472--480
        Irina V. Beregovaya and   
        Lyudmila N. Shchegoleva   Potential energy surfaces of
                                  fluorobenzene radical anions . . . . . . 481--488
            I. D. Mikheikin and   
           I. K. Vorontsova and   
                  I. A. Abronin   Reactivity of molecular oxygen on the
                                  surface of ionic crystals  . . . . . . . 489--495
      Yulia V. Novakovskaya and   
            Nikolai F. Stepanov   Hydrated electron: Nonempirical cluster
                                  approach . . . . . . . . . . . . . . . . 496--506
             V. F. Khrustov and   
                D. E. Kostychev   Multiconfigurational Green's function
                                  approach with quasidegenerate
                                  perturbation theory  . . . . . . . . . . 507--518
                  E. Z. Liverts   Unconventional consideration of the
                                  symmetry properties --- New techniques
                                  and computer codes: Application for
                                  high-temperature superconductors . . . . 519--524
             V. N. Vasyukov and   
           V. A. Shapovalov and   
             V. P. Dyakonov and   
              A. F. Dmitruk and   
         E. I. Aksimentjeva and   
                H. Szymczak and   
                    S. Piechota   Investigation of structure of Fe$^3 + $
                                  magnetic center in polyparaphenylene . . 525--529

International Journal of Quantum Chemistry
Volume 88, Number 5, June 20, 2002

            L. M. Timofeeva and   
            Y. A. Vasilieva and   
           N. A. Kleshcheva and   
              G. L. Gromova and   
                 D. A. Topchiev   Radical polymerization of diallylamine
                                  compounds: From quantum chemical
                                  modeling to controllable synthesis of
                                  high-molecular-weight polymers . . . . . 531--541
       Vladimir B. Kobychev and   
    Nadezhda M. Vitkovskaya and   
          Irina L. Zaytseva and   
        Elena Yu. Larionova and   
              Boris A. Trofimov   Theoretical analysis of pyrrole anions
                                  addition to carbon disulfide and carbon
                                  dioxide  . . . . . . . . . . . . . . . . 542--548
           Andrzej Burewicz and   
             Nikodem Miranowicz   Categorization of visualization tools in
                                  aspects of chemical research and
                                  education  . . . . . . . . . . . . . . . 549--563
              V. A. Morozov and   
                   Y. M. Dubina   Modeling of vibronic interaction and
                                  chaotic dynamics in electronic and
                                  nuclear subsystems of molecules  . . . . 564--569
         Ludmila V. Yakushevich   Modeling the internal mobility of the
                                  molecule of DNA  . . . . . . . . . . . . 570--578
           Artem V. Kabanov and   
           Vladislav M. Komarov   Polymorphism of hydrogen bonding in the
                                  short double helixes of
                                  oligonucleotides: Semiempirical quantum
                                  chemical study . . . . . . . . . . . . . 579--587
           M. B. Darhovskii and   
              M. G. Razumov and   
              I. V. Pletnev and   
       A. L. Tchougréeff   Hybrid molecular mechanics: For
                                  effective crystal field method for
                                  modeling potential energy surfaces of
                                  transition metal complexes . . . . . . . 588--605
        Dimitry V. Korolkov and   
                 Olga V. Sizova   Electronic structure of adamantane . . . 606--613
             G. A. Skorobogatov   Deduction of the Klein--Fock--Gordon
                                  equation from a non-Markovian stochastic
                                  equation for real pure-jump process  . . 614--623
             K. K. Kalninsh and   
                 A. F. Podolsky   Electronic excitation in anionic
                                  polymerization of butadiene:
                                  Nonempirical calculations of reaction
                                  complexes  . . . . . . . . . . . . . . . 624--633
           Gennady N. Chuev and   
             D. M. Schrader and   
         Sergey V. Stepanov and   
             Vsevolod M. Byakov   Quantum mechanics of solvated complexes:
                                  A test for positronium . . . . . . . . . 634--641
              V. P. Smirnov and   
            R. A. Evarestov and   
                   D. E. Usvyat   Wannier-type atomic functions and
                                  chemical bonding in crystals . . . . . . 642--651
          Mikhayl F. Budyka and   
         Tatyana S. Zyubina and   
          Alexander G. Ryabenko   Computer modeling of C$_2$ cluster
                                  addition to fullerene C$_{60}$ . . . . . 652--662
            Massimo Ragazzi and   
              Paola Carbone and   
                  Dino R. Ferro   Ab initio molecular modeling of $^{13}$C
                                  NMR chemical shifts of polymers. 1.
                                  Ethylene--norbornene copolymers  . . . . 663--669
                M. Fleisher and   
                 V. Stonkus and   
                   L. Leite and   
                    E. Lukevics   Theoretical investigations of
                                  1,4-butanediol and 2-butene-1,4-diol
                                  cyclodehydration using postprocessing
                                  visualization of quantum chemical
                                  calculation data . . . . . . . . . . . . 670--675
            I. S. Nikiforov and   
                 D. A. Filippov   Calculation of a power spectrum and
                                  definition of wave functions of an ion
                                  Cr$^{3+}$ in antiferromagnetic crystal
                                  Cr$_2$O$_3$ in the model of a
                                  crystalline field  . . . . . . . . . . . 676--680
             N. S. Mosyagin and   
                A. V. Titov and   
              R. J. Buenker and   
           H.-P. Liebermann and   
                A. B. Alekseyev   GRECP/MRD-CI calculations on the Hg atom
                                  and HgH molecule . . . . . . . . . . . . 681--686
                T. A. Isaev and   
             N. S. Mosyagin and   
                A. V. Titov and   
            A. B. Alekseyev and   
                  R. J. Buenker   GRECP/5e-MRD-CI calculation of the
                                  electronic structure of PbH  . . . . . . 687--690

International Journal of Quantum Chemistry
Volume 88, Number 6, 2002

           K. Bandyopadhyay and   
           K. Bhattacharyya and   
             A. K. Bhattacharya   Exploiting the interdependence of
                                  maximum entropy parameters in eigenvalue
                                  problems . . . . . . . . . . . . . . . . 691--700
                Frank E. Harris   Analytic evaluation of two-center STO
                                  electron repulsion integrals via
                                  ellipsoidal expansion  . . . . . . . . . 701--734
       Zeynel Yalçin and   
              Mehmet \cSim\csek   Potential harmonic approximation in
                                  atomic three-body systems with
                                  Fues--Kratzer-type potential . . . . . . 735--741
          Ma\lgorzata Bancewicz   Spectral density distribution moments of
                                  a Hamiltonian of $N$ coupled Morse
                                  oscillators: The large-$N$ limit . . . . 742--749
J. M. Martínez-Magadán and   
             A. Cuán and   
                      M. Castro   An embedded QM/MM study for different
                                  SiO$_2$ /Al$_2$O$_3$ ratios of the
                                  HZSM-5 zeolite and for their interaction
                                  with $n$-heptane . . . . . . . . . . . . 750--766


International Journal of Quantum Chemistry
Volume 89, Number 1, 2002

         M. Alcolea Palafox and   
  J. L. Núñez and   
                         M. Gil   Theoretical quantum chemical study of
                                  benzoic acid: Geometrical parameters and
                                  vibrational wavenumbers  . . . . . . . . 1--24
   Mauricio Alcolea Palafox and   
                  Nerea Iza and   
                 Manuel Gil and   
José Luís Núñez   Quantum chemical study of several
                                  monocyclic complex $ \beta $-lactam C-3,
                                  C-4, and N-derivatives, and $ \beta
                                  $-ring model molecules . . . . . . . . . 25--47
             Antoni Salv\`a and   
              Josefa Donoso and   
                  Juan Frau and   
         Francisco Muñoz   Theoretical studies on transimination of
                                  vitamin B6 analogs . . . . . . . . . . . 48--56

International Journal of Quantum Chemistry
Volume 89, Number 2, 2002

             A. V. Nikolaev and   
                 P. N. Dyachkov   Solution of periodic Poisson's equation
                                  and the Hartree--Fock approach for
                                  solids with extended electron states:
                                  Application to linear augmented plane
                                  wave method  . . . . . . . . . . . . . . 57--85
                Kian Molawi and   
              Aron J. Cohen and   
              Nicholas C. Handy   Left--right and dynamic correlation  . . 86--93
        Cleanthes A. Nicolaides   Time asymmetry, nonexponential decay,
                                  and complex eigenvalues in the theory
                                  and computation of resonance states  . . 94--105
               Shan Xi Tian and   
                      Ke Zun Xu   Prototropic tautomers of
                                  5-methylcytosine and enthalpy changes of
                                  their protonation, deprotonation, and
                                  deamination: Hybrid density functional
                                  B3LYP study  . . . . . . . . . . . . . . 106--120

International Journal of Quantum Chemistry
Volume 89, Number 3, 2002

           Edward A. Salter and   
                  A. Wierzbicki   Two charged particles in a
                                  two-dimensional well . . . . . . . . . . 121--128
             Adelio R. Matamala   Discrete and continuum quantum states
                                  for the Kratzer oscillator . . . . . . . 129--134
        Alexandre T. Castro and   
        Jose D. Figueroa-Villar   Molecular structure, conformational
                                  analysis and charge distribution of
                                  pralidoxime: Ab initio and DFT studies   135--146
         M. Alcolea Palafox and   
                     M. Gil and   
  J. L. Núñez and   
                    G. Tardajos   Study of phenothiazine and $N$-methyl
                                  phenothiazine by infrared, Raman,
                                  $^1$H-, and $^{13}$C-NMR spectroscopies  147--171
             Petter Persson and   
                Sten Lunell and   
               Lars Ojamäe   Quantum chemical prediction of the
                                  adsorption conformations and dynamics at
                                  HCOOH-covered ZnO(1010) surfaces . . . . 172--180

International Journal of Quantum Chemistry
Volume 89, Number 4, 2002

              Yavor Delchev and   
                    Alia Tadjer   Preface: Proceedings of the Sixth
                                  European Workshop on Quantum Systems in
                                  Chemistry and Physics  . . . . . . . . . 181--182
                      Anonymous   List of the participants . . . . . . . . 183--189
        G. J. Halász and   
     Á. Vibók and   
                   S. Suhai and   
                       I. Mayer   Toward a BSSE-free description of
                                  strongly interacting systems . . . . . . 190--197
                 I. Huba\'c and   
                    P. Mach and   
                      S. Wilson   A posteriori corrections to
                                  multireference limited configuration
                                  interaction based on a Brillouin--Wigner
                                  perturbative analysis  . . . . . . . . . 198--207
                   Jiabo Li and   
                    Roy McWeeny   VB2000: Pushing valence bond theory to
                                  new limits . . . . . . . . . . . . . . . 208--216
               A. I. Kuleff and   
              Y. I. Delchev and   
               P. Tz. Yotov and   
                 Tz. Mineva and   
                     J. Maruani   Formulation of Strutinsky's method for
                                  atomic systems in the extended
                                  Kohn--Sham scheme  . . . . . . . . . . . 217--226
               H. M. Quiney and   
             V. N. Glushkov and   
                      S. Wilson   The Dirac equation in the algebraic
                                  approximation: VIII. Comparison of
                                  finite basis set and finite element
                                  molecular Dirac--Hartree--Fock
                                  calculations for the H$_2$, LiH, and BH
                                  ground states  . . . . . . . . . . . . . 227--236
             V. N. Glushkov and   
                      S. Wilson   Distributed Gaussian basis sets:
                                  Variationally optimized $s$-type sets
                                  for H$_2$, LiH, and BH . . . . . . . . . 237--247
          Iva\"\ilo M. Mladenov   Quantization on curved surfaces  . . . . 248--254
         Eugene S. Kryachko and   
  António J. C. Varandas   Existence of strictly diabatic basis
                                  sets for the two-state problem . . . . . 255--259
               A. Y. Tsaune and   
             Y. A. Podolyak and   
             V. N. Glushkov and   
               M. P. D'Yachenko   Variational problem for ground and
                                  excited rovibronic states on the basis
                                  of a molecular Hamiltonian in the
                                  principal central axes . . . . . . . . . 260--267
                   I. G. Kaplan   Is the Pauli exclusive principle an
                                  independent quantum mechanical
                                  postulate? . . . . . . . . . . . . . . . 268--276
         Vincenzo Aquilanti and   
             Andrea Beddoni and   
            Andrea Lombardi and   
              Robert Littlejohn   Hyperspherical harmonics for polyatomic
                                  systems: Basis set for kinematic
                                  rotations  . . . . . . . . . . . . . . . 277--291
               Svetoslav Rashev   Complex symmetrized analysis of benzene
                                  vibrations . . . . . . . . . . . . . . . 292--298
            Dennis Bonatsos and   
                   D. Lenis and   
              P. P. Raychev and   
                  P. A. Terziev   Supershells in deformed harmonic
                                  oscillators and atomic clusters  . . . . 299--312
            Eric R. Bittner and   
           Jeremy B. Maddox and   
                Irene Burghardt   Relaxation of quantum hydrodynamic modes 313--321
             Y. S. Tergiman and   
                  F. Fraija and   
       M. C. Bacchus-Montabonel   Charge transfer mechanism in N$^{4+}$
                                  $+$ He and B$^{3+}$ $+$ He/H$_2$
                                  ion--atom/molecule collisions  . . . . . 322--328
         Eugene S. Kryachko and   
          Oksana Tishchenko and   
                Minh Tho Nguyen   Mechanism of the oxidation reaction of
                                  Cu with N$_2$O via nonadiabatic electron
                                  transfer . . . . . . . . . . . . . . . . 329--340
             Olivier Quinet and   
            Beno\^\it Champagne   Investigation of the
                                  frequency-dispersion effects on the
                                  Raman spectra of small polyenes  . . . . 341--348
             E. K. Shidlovskaya   Improved embedded molecular cluster
                                  model  . . . . . . . . . . . . . . . . . 349--370
              A. G. Andreev and   
                M. Georgiev and   
            M. S. Mladenova and   
                     V. Krastev   Magnetic moments of hindered rotators by
                                  off-center impurity ions . . . . . . . . 371--376
                D. Bonatsos and   
               A. I. Kuleff and   
                 J. Maruani and   
              P. P. Raychev and   
                  P. A. Terziev   Derivation of shell effects and magic
                                  numbers in metal clusters by the
                                  application of Strutinsky's method to
                                  the Clemenger--Nilsson and $q$-deformed
                                  $3$-D harmonic oscillator models . . . . 377--388
               A. Markovits and   
                       C. Minot   Theoretical investigation of the
                                  Ziegler--Natta catalysis in
                                  heterogeneous conditions . . . . . . . . 389--396
                 A. Ivanova and   
                  A. Tadjer and   
                      B. Radoev   Theoretical study of insoluble polymer
                                  monolayers . . . . . . . . . . . . . . . 397--404
              A. G. Andreev and   
            M. D. Ivanovich and   
                    M. Georgiev   Vibronic polarons: Self-trapping, local
                                  rotation, and band features  . . . . . . 405--418
            Marcin Hoffmann and   
               Jacek Rychlewski   When, in the context of drug design, can
                                  a fluorine atom successfully substitute
                                  a hydroxyl group?  . . . . . . . . . . . 419--427

International Journal of Quantum Chemistry
Volume 89, Number 5, 2002

                    F. P. Temme   Structural signs and carrier
                                  completeness of Liouvillian
                                  quasiparticle algebras: Dual group
                                  invariants for explicit $ {\cal S}_n
                                  $-auxiliary tensor labels via projective
                                  mappings applicable to [A]$_{n \leq 20}$
                                  NMR spin ensembles . . . . . . . . . . . 429--440
                Fabien Tran and   
          Tomasz A. Weso\lowski   Link between the kinetic- and
                                  exchange-energy functionals in the
                                  generalized gradient approximation . . . 441--446
         Ercan Çelik and   
            Erdal Karaduman and   
                 Mustafa Bayram   Numerical method to solve chemical
                                  differential-algebraic equations . . . . 447--451
            Denis Jacquemin and   
          Joseph G. Fripiat and   
            Beno\^\it Champagne   Convergence of exchange lattice
                                  summations in direct-space polymer
                                  calculations . . . . . . . . . . . . . . 452--463
                      Henk Buck   Calculated geometries and charge
                                  distributions of $ 4 n $ and $ 4 n + 2 $
                                  $ \pi $-ring systems linked with $-$CH:
                                  An asymmetric versus symmetric $ \pi
                                  $-delocalization . . . . . . . . . . . . 464--476
           Lioudmila Fomina and   
              Abraham Reyes and   
                 Serguei Fomine   Complexes of C60 fullerene with simple
                                  donor molecules: Theoretical study . . . 477--483
                Zhongmin Su and   
               Yongqing Qiu and   
               Hongmei Zhao and   
              Rongshun Wang and   
              Ruifeng Zhang and   
                   Jiacong Shen   Quantum chemical study on ferromagnetic
                                  property on the N,N-dimethylaniline
                                  dimer radical cation . . . . . . . . . . 484--488

International Journal of Quantum Chemistry
Volume 89, Number 6, 2002

            S. A. Alexander and   
                 R. L. Coldwell   Computing upper and lower bounds using
                                  Monte Carlo methods  . . . . . . . . . . 489--493
         J. Récamier and   
P. García de León and   
         R. Jáuregui and   
                   A. Frank and   
             O. Castaños   Coherent states for anharmonic diatomic
                                  molecules  . . . . . . . . . . . . . . . 494--502
                    D. Rees and   
                     G. G. Hall   Space hybrids  . . . . . . . . . . . . . 503--513
                A. Anguiano and   
                    A. Cruz and   
                  V. Bertin and   
                 E. Poulain and   
                    S. Castillo   Ab initio study of the CuPt$_3$ cluster
                                  with H$_2$ interaction . . . . . . . . . 514--524
               M. M. Branda and   
           N. J. Castellani and   
              S. H. Tarulli and   
             O. V. Quinzani and   
                E. J. Baran and   
                R. H. Contreras   DFT study of electronic structure of
                                  saccharin, thiosaccharin, and their
                                  respective ions: Effects of metal
                                  coordination on thiosaccharinate
                                  electronic structure . . . . . . . . . . 525--534
                K. Srikanth and   
              V. R. Marathe and   
                Manoj K. Mishra   Role of electronic structure of
                                  ruthenium polypyridyl dyes in the
                                  photoconversion efficiency of
                                  dye-sensitized solar cells:
                                  Semiempirical investigation  . . . . . . 535--549
               Zhengyu Zhou and   
                   Yuhui Qu and   
                  Aiping Fu and   
                   Benni Du and   
                   Faxin He and   
                    Hongwei Gao   Density functional complete study of
                                  hydrogen bonding between the water
                                  molecule and the hydroxyl radical
                                  (H$_2$O\dottedbondHO)  . . . . . . . . . 550--558


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

                      Anonymous   Per-Olov Löwdin curriculum vitae  . . . . 1--11
         N. Yngve Öhrn and   
                  John R. Sabin   Introduction . . . . . . . . . . . . . . 12--13
           Vladimiro Mujica and   
             Mark A. Ratner and   
              Osvaldo Goscinski   Partitioning technique and transport
                                  across molecular interfaces: Many-body
                                  effects  . . . . . . . . . . . . . . . . 14--19
Péter R. Surján and   
          Ágnes Szabados   Constant denominator perturbative
                                  schemes and the partitioning technique   20--26
        S. K. Bandyopadhyay and   
               K. Bhattacharyya   Logarithmic perturbation theory: A
                                  reappraisal  . . . . . . . . . . . . . . 27--36
  Francisco M. Fernández   On canonical perturbation theory in
                                  classical mechanics  . . . . . . . . . . 37--41
               Paul Bracken and   
          Jiri \vCí\vzek   Evaluation of quantum mechanical
                                  perturbative sums in terms of quadratic
                                  surds and their use in the approximation
                                  of $ \zeta (3) / \pi^3 $ . . . . . . . . 42--53
               William H. Adams   Intermolecular perturbation theory
                                  applied to an exactly solvable model . . 54--62
                       I. Mayer   On Löwdin's method of symmetric
                                  orthogonalization  . . . . . . . . . . . 63--65
                Brian Sutcliffe   Some observations on P.-O. Löwdin's
                                  definition of a molecule . . . . . . . . 66--79
            Leland C. Allen and   
               Eugene T. Knight   The Löwdin challenge: Origin of the $ n +
                                  \ell, n $ (Madelung) rule for filling
                                  the orbital configurations of the
                                  periodic table . . . . . . . . . . . . . 80--88
                       I. Mayer   Hermitian Fock matrix in the chemical
                                  Hamiltonian approach: Fulfilling Löwdin's
                                  prediction . . . . . . . . . . . . . . . 89--91
          Ernst Joachim Weniger   Addition theorems as three-dimensional
                                  Taylor expansions. II. B functions and
                                  other exponentially decaying functions   92--104
                Frank E. Harris   Cumulant-based approximations to reduced
                                  density matrices . . . . . . . . . . . . 105--113
                 I. I. Guseinov   New complete orthonormal sets of
                                  exponential-type orbitals and their
                                  application to translation of Slater
                                  orbitals . . . . . . . . . . . . . . . . 114--118
             Hassan Safouhi and   
                  Philip Hoggan   Three-center nuclear attraction,
                                  three-center two-electron Coulomb and
                                  hybrid integrals over B functions
                                  evaluated using the nonlinear S
                                  transformation . . . . . . . . . . . . . 119--135
            E. Öztekin and   
              S. Özcan and   
                   M. Orbay and   
                       M. Yavuz   Calculation of nuclear-attraction and
                                  modified overlap integrals using
                                  Gegenbauer coefficients  . . . . . . . . 136--143
                  S. M. Blinder   Structure and self-energy of the
                                  electron . . . . . . . . . . . . . . . . 144--147
      Roberto C. Bochicchio and   
               Horacio Grinberg   Self-energy operator and self-energy
                                  fields in many-body systems: Liouvillian
                                  approach . . . . . . . . . . . . . . . . 148--154
                    F. P. Temme   SU(3)$ \times {\cal S}_{20} $ algebras
                                  for uniform spin-1 ensembles on
                                  [$^2$H$^{12}$C]$_{20}$, or
                                  [$^{14}$N]$_{20}$, dodecahedrane-type
                                  lattices and analogous isotopomeric
                                  [M$_{20} $$ ^12$C$ _40$] met - carb
                                  subensembles : M - based cardinalities
                                  and completeness of ${\cal S}_{20}$  s p
                                  i n i r r e p s, v i a h i e r a r c h i
                                  c a l ${\cal C}^{\lambda \vdash(n =
                                  20)\colon(M)}$  designs of polyhedral
                                  combinatorics  . . . . . . . . . . . . . 155--165
                 D. Babi\'c and   
                D. J. Klein and   
                I. Lukovits and   
               S. Nikoli\'c and   
                N. Trinajsti\'c   Resistance-distance matrix: A
                                  computational algorithm and its
                                  application  . . . . . . . . . . . . . . 166--176
                  J. L. Whitten   Bounds on electrostatic interactions . . 177--182
              Marcin Molski and   
                 Jerzy Konarski   A generalized expansion of the potential
                                  energy of diatomic molecules . . . . . . 183--187
             Subhajit Nandy and   
           Pinaki Chaudhury and   
            S. P. Bhattacharyya   Stochastic diagonalization of
                                  Hamiltonian: A genetic algorithm-based
                                  approach . . . . . . . . . . . . . . . . 188--194
A. C. Ilarraza-Lomelí and   
M. N. Valdés-Martínez and   
          A. L. Salas-Brito and   
R. P. Martínez-y-Romero and   
H. N. Núñez-Yépez   Calculation of matrix elements in
                                  relativistic quantum mechanics . . . . . 195--201
                  P. P. Schmidt   Harmonic oscillator basis functions and
                                  Gaussian model potentials for the
                                  analysis of anharmonic vibrations  . . . 202--226
              Richard J. Mathar   Mutual conversion of three flavors of
                                  Gaussian type orbitals . . . . . . . . . 227--243
              A. Canal Neto and   
                F. E. Jorge and   
                R. Centoducatte   Highly accurate Gaussian basis sets for
                                  some 14-electron diatomic systems  . . . 244--249
               K. Jankowski and   
                    K. Rubiniec   Model study of the impact of orbital
                                  choice on the accuracy of
                                  coupled-cluster energies. IV.
                                  Single-reference-state methods in
                                  applications to excited states . . . . . 250--261
                   R. K. Nesbet   Thomas--Fermi theory revisited . . . . . 262--265
                 R. Englman and   
                 A. Yahalom and   
                        M. Baer   Hierarchical construction of finite
                                  diabatic sets by Mathieu functions . . . 266--272
            Tadafumi Ohsaku and   
           Shusuke Yamanaka and   
             Daisuke Yamaki and   
              Kizashi Yamaguchi   Quantum electrodynamical density-matrix
                                  functional theory and group theoretical
                                  consideration of its solution  . . . . . 273--281
                     Shubin Liu   Recurrent generation of approximate
                                  functionals in density functional theory 282--290
                      Lou Massa   A note suggesting an approximation for
                                  the Hohenberg and Kohn functional  . . . 291--293
            Ingvar Lindgren and   
                Sten Salomonson   Brueckner orbitals and
                                  density-functional theory  . . . . . . . 294--308
              Paul W. Ayers and   
             Robert G. Parr and   
                     Agnes Nagy   Local kinetic energy and local
                                  temperature in the density-functional
                                  theory of electronic structure . . . . . 309--326
           Manoj K. Harbola and   
                      K. D. Sen   Modified Slater potential and its
                                  application to the ground-states and
                                  excited-states of atomic systems . . . . 327--333
              P. Fuentealba and   
                    Junia Melin   Atomic spin-density polarization index
                                  and atomic spin-density information
                                  entropy distance . . . . . . . . . . . . 334--341
                     P. Ziesche   Cumulant 2-matrix of the high-density
                                  electron gas and the density matrix
                                  functional theory  . . . . . . . . . . . 342--354
            John M. Herbert and   
               John E. Harriman   Comparison of two-electron densities
                                  reconstructed from one-electron density
                                  matrices . . . . . . . . . . . . . . . . 355--369
          Kizashi Yamaguchi and   
           Takashi Kawakami and   
                  Yu Takano and   
          Yasutaka Kitagawa and   
        Yoshifumi Yamashita and   
                Harunori Fujita   Analytical and ab initio studies of
                                  effective exchange interactions,
                                  polyradical character, unpaired electron
                                  density, and information entropy in
                                  radical clusters (R)$_N$: Allyl radical
                                  cluster $ (N = 2 {\rm - -}10)$ and
                                  hydrogen radical cluster $ (N = 50)$ . . 370--385
       Vladimir A. Nasluzov and   
     Vladimir V. Rivanenkov and   
             Alexey M. Shor and   
       Konstantin M. Neyman and   
            Uwe Birkenheuer and   
              Notker Rösch   Density functional embedded cluster
                                  calculations on Lewis acid centers of
                                  the $ \alpha $-Al$_2$O$_3$(0001)
                                  surface: Adsorption of a CO probe  . . . 386--402
                  E. Charro and   
               I. Martín   Systematic trends in E2 transitions
                                  along the sodium isoelectronic sequence  403--409
          Yasuyuki Ishikawa and   
               Marius J. Vilkas   Energy levels of the 4 s$^2$ 4 p$^2$
                                  states of germanium and germaniumlike
                                  ions . . . . . . . . . . . . . . . . . . 410--418
           Lawrence L. Lohr and   
                  S. M. Blinder   Models for low-temperature helium dimers
                                  and trimers  . . . . . . . . . . . . . . 419--423
         Warwick A. Shapley and   
         Jeffrey R. Reimers and   
                   Noel S. Hush   INDO/S parameters for gold . . . . . . . 424--438
                 Donald R. Beck   Important correlation effects for the
                                  Er$^{3+}$ $ 4 f^{114}$S$_{3 / 2}$ $
                                  \rightarrow $ $^4$I$_{15 / 2}$ laser
                                  transition energy  . . . . . . . . . . . 439--444
             Kevin C. Gross and   
            Paul G. Seybold and   
           Christopher M. Hadad   Comparison of different atomic charge
                                  schemes for predicting p K$_a$
                                  variations in substituted anilines and
                                  phenols  . . . . . . . . . . . . . . . . 445--458
             Peter Politzer and   
                   Pat Lane and   
               Monica C. Concha   Atomic and molecular energies in terms
                                  of electrostatic potentials at nuclei    459--463
               Paolo Lazzeretti   Nuclear electromagnetic shieldings via
                                  charge and current density functions . . 464--471
             Pablo J. Bruna and   
                Friedrich Grein   Trends in hyperfine coupling constants
                                  and electron-spin $g$ factors for $X$
                                  diatomics with $1$, $3$, and $5$ valence
                                  electrons  . . . . . . . . . . . . . . . 472--481

International Journal of Quantum Chemistry
Volume 90, Number 2, 2002

      Panaghiotis Karamanis and   
                George Maroulis   Electric quadrupole and hexadecapole
                                  moments for X$_2$ C CX$_2$, X = H, F,
                                  Cl, Br, and I  . . . . . . . . . . . . . 483--490
                  K. D. Sen and   
                   B. Mayer and   
              P. C. Schmidt and   
                Jorge Garza and   
           Rubicelia Vargas and   
                   Alberto Vela   Static dipole and quadrupole
                                  polarizability of confined hydrogen atom
                                  with $ Z = N / 3 (N = 1 {\rm - -} 5) $   491--496
     Humberto Soscún and   
    Javier Hernández and   
       Ramón Escobar and   
        Carlos Toro-Mendoza and   
     Ysaías Alvarado and   
                Alan Hinchliffe   Ab initio and density functional theory
                                  calculations of the dipole
                                  polarizability and the second dipole
                                  hyperpolarizability of benzene . . . . . 497--506
               Hsin-Yi Liao and   
                    San-Yan Chu   Structural symmetry study of some
                                  bis-adduct of an acceptor with two
                                  donors . . . . . . . . . . . . . . . . . 507--515
         Thomas E. Sorensen and   
              Walter B. England   Valence states of the cyano radical
                                  Feynman's way  . . . . . . . . . . . . . 516--533
         Robert J. Doerksen and   
                Ajit J. Thakkar   Bond orders in heteroaromatic rings  . . 534--540
         Alexander V. Larin and   
       Dmitrii N. Trubnikov and   
          Daniel P. Vercauteren   Differences between the CO and NO
                                  properties for stability of alkali metal
                                  complexes Me(XO)$_n^+$, X $=$ C or N . . 541--548
                    Shogo Sakai   Theoretical analysis of cyclic reaction
                                  mechanisms of two ethylenes  . . . . . . 549--554
             Zuzana Benkova and   
        Juraj Kó\vna and   
                Gudrun Gann and   
            Walter M. F. Fabian   Redox chemistry of organoselenium
                                  compounds: Ab initio and density
                                  functional theory calculations on model
                                  systems for transition states and
                                  intermediates of the redox cycle of
                                  selenoenzymes  . . . . . . . . . . . . . 555--565
                  H. Y. Lee and   
                A. M. Mebel and   
                      S. H. Lin   An ab
                                  initio/Rice--Ramsperger--Kassel--Marcus
                                  study of photodissociation of carbonyl
                                  cyanide  . . . . . . . . . . . . . . . . 566--574
   Jão B. L. Martins and   
             Marco A. Perez and   
      Carlos H. T. P. Silva and   
                 C. A. Taft and   
                M. Arissawa and   
                Elson Longo and   
                P. C. Mello and   
    Fulvia M. L. G. Stamato and   
                J. G. R. Tostes   Theoretical ab initio study of
                                  ranitidine . . . . . . . . . . . . . . . 575--586
            Joseph Delhalle and   
          Joseph G. Fripiat and   
                Frank E. Harris   Exchange contributions in the electronic
                                  structure of systems with
                                  1D-periodicity: Importance and
                                  computation  . . . . . . . . . . . . . . 587--593
                   Karl Jug and   
           Bernd Zimmermann and   
         Andreas M. Köster   Growth pattern and bonding of copper
                                  clusters . . . . . . . . . . . . . . . . 594--602
      Marcos A. De Oliveira and   
 Hélio F. Dos Santos and   
           Wagner B. De Almeida   Structure and electronic properties of
                                  cyanothiophene derivatives: A
                                  theoretical ab initio and DFT study  . . 603--610
               Gulzari L. Malli   Prediction of the existence of radon
                                  carbonyl: RnCO . . . . . . . . . . . . . 611--615
Morten Òstergaard Jensen and   
    Thorstein Thorsteinsson and   
                 Aage E. Hansen   Benzocyclobutadiene: The question of
                                  structures, magnetic shieldings, and
                                  aromatic character . . . . . . . . . . . 616--628
        Edward A. Boudreaux and   
                    Eric Baxter   QR--SCMEH--MO calculations on NdO and UO 629--633
Andréa Dias Quintão and   
            Kaline Coutinho and   
                  Sylvio Canuto   Theoretical study of the hydrogen bond
                                  interaction between methylene blue and
                                  water and possible role on energy
                                  transfer for photodynamics . . . . . . . 634--640
           Giuliano Alagona and   
                  Caterina Ghio   Interplay of intra- and intermolecular
                                  H-bonds for the addition of a water
                                  molecule to the neutral and N-protonated
                                  forms of noradrenaline . . . . . . . . . 641--656
             Lionel Goodman and   
       Vojislava Pophristic and   
                     Windy Wang   Does digermane exhibit free rotation? A
                                  test of barrier theory . . . . . . . . . 657--662
               Hsin-Yi Liao and   
                Ming-Der Su and   
                    San-Yan Chu   An examination of substituent effects on
                                  the stabilization of a silicon--selenium
                                  double bond  . . . . . . . . . . . . . . 663--668
                Guilin Duan and   
       Vedene H. Smith, Jr. and   
               Donald F. Weaver   Data mining, ab initio, and molecular
                                  mechanics study on conformation of
                                  phenylalanine and its interaction with
                                  neighboring backbone amide groups in
                                  proteins . . . . . . . . . . . . . . . . 669--683
                   L. E. Porter   Observed trends in values of target mean
                                  excitation energy and Barkas-effect
                                  parameter extracted from stopping power
                                  measurements . . . . . . . . . . . . . . 684--688
               Marek Boczar and   
     Marek J. Wójcik and   
       Krzysztof Szczeponek and   
       Dorota Jamróz and   
                   Susumu Ikeda   Theoretical modeling of infrared spectra
                                  of salicylaldehyde and its deuterated
                                  derivatives  . . . . . . . . . . . . . . 689--698
     Constantine Yannouleas and   
                    Uzi Landman   Magnetic-field manipulation of chemical
                                  bonding in artificial molecules  . . . . 699--708
            Bernard Kirtman and   
        Beno\^\it Champagne and   
               Feng Long Gu and   
                David M. Bishop   Coupled-perturbed Hartree--Fock
                                  treatment of infinite periodic systems:
                                  Application to static polarizabilities
                                  and hyperpolarizabilities of
                                  polydiacetylene, polybutatriene, and
                                  interacting pairs of polyacetylene
                                  chains . . . . . . . . . . . . . . . . . 709--718
             D. F. Scofield and   
                  T. C. Collins   Quantum dynamical manifolds:
                                  Applications to excitonic coupled high
                                  temperature superconductivity  . . . . . 719--750
   José Luis Pascual and   
   Zoila Barandiarán and   
                     Luis Seijo   On the nature of the ground state of
                                  Cr(V) defects in YVO$_4$: An ab initio
                                  model potential embedded-cluster study   751--758
             David A. Micha and   
                Brian Thorndyke   Dissipative dynamics in many-atom
                                  systems: A density matrix treatment  . . 759--771
           Yoshishige Okuno and   
                 Shinro Mashiko   A theory of excitation--energy transfer
                                  regarded as nonadiabatic transition and
                                  its comparison to Förster's theory  . . . 772--777
         Joseph M. Paikeday and   
                Jason Alexander   Polarization potential for e-argon
                                  scattering by differential scattering
                                  minimization at intermediate energies    778--785
César Augusto Fernandes de Oliveira and   
Cristiano Ruch Werneck Guimarães and   
    Ricardo Bicca de Alencastro   Molecular dynamics study on liquid
                                  1-octanol. Part 2. Water-saturated
                                  1-octanol solution . . . . . . . . . . . 786--791
              Burke Ritchie and   
                 Merle E. Riley   Use of fast Fourier transform
                                  computational methods in electron
                                  scattering . . . . . . . . . . . . . . . 792--798
          Vladimir Chernyak and   
                  Shaul Mukamel   Geometric picture for coupled
                                  electron--nuclear dynamics . . . . . . . 799--811
            Sambhu N. Datta and   
                  Anirban Misra   Relativistic dynamics of positronium
                                  atom in uniform magnetic field . . . . . 812--821
              Pemra Doruker and   
         Robert L. Jernigan and   
           Isabelle Navizet and   
            Rigoberto Hernandez   Important fluctuation dynamics of large
                                  protein structures are preserved upon
                                  coarse-grained renormalization . . . . . 822--837
                   J. Ladik and   
                       Y.-J. Ye   Hopping conductivity in nucleotide base
                                  stacks . . . . . . . . . . . . . . . . . 838--847
                 Milan Randi\'c   A graph theoretical characterization of
                                  proteomics maps  . . . . . . . . . . . . 848--858
            Jose M. Mercero and   
             Jon M. Matxain and   
               Xabier Lopez and   
           Joseph E. Fowler and   
                Jesus M. Ugalde   Aluminum (III) interactions with the
                                  side chains of aromatic aminoacids . . . 859--881
                 M. A. Mora and   
                    A. Raya and   
             M. A. Mora-Ramirez   Ab initio quantum mechanical
                                  characterization of platinum, palladium,
                                  and nickel complexes of L-ascorbic acid  882--887
               D. Vasilescu and   
                       R. Girma   Quantum molecular modeling of quercetin
                                  --- Simulation of the interaction with
                                  the free radical t-BuOO$^\cdot $ . . . . 888--902
                 Nino Russo and   
             Emilia Sicilia and   
           Marirosa Toscano and   
                  Andr\`e Grand   On the interaction between manganese
                                  cation (Mn$^{2+}$) and the nucleic acid
                                  bases (T, U, C, A, G) in the gas phase   903--909
             Eugene S. Kryachko   The origin of spontaneous point
                                  mutations in DNA via Löwdin mechanism of
                                  proton tunneling in DNA base pairs: Cure
                                  with covalent base pairing . . . . . . . 910--923
   Hélcio J. Batista and   
               Ricardo L. Longo   Improved point-charge model within the
                                  INDO/S-CI method for describing the
                                  ligand excited states of lanthanide
                                  coordination compounds . . . . . . . . . 924--932
           Gregory A. Chass and   
          Michelle A. Sahai and   
       Jacqueline M. S. Law and   
               Sandor Lovas and   
      Ödön Farkas and   
             Andras Perczel and   
          Jean-Louis Rivail and   
              Imre G. Csizmadia   Toward a computed peptide structure
                                  database: The role of a universal atomic
                                  numbering system of amino acids in
                                  peptides and internal hierarchy of
                                  database . . . . . . . . . . . . . . . . 933--968
                  Wolf Bors and   
        Snjezana P. Kazazic and   
             Christa Michel and   
       Vessela D. Kortenska and   
            Kurt Stettmaier and   
                    Leo Klasinc   Methoxyphenols---antioxidant principles
                                  in food plants and spices: Pulse
                                  radiolysis, EPR spectroscopy, and
                                  density functional theory calculations   969--979
                 I. I. Guseinov   Unified analytical treatment of
                                  one-electron multicenter integrals of
                                  central and noncentral potentials over
                                  Slater orbitals  . . . . . . . . . . . . 980--985

International Journal of Quantum Chemistry
Volume 90, Number 3, 2002

                      Anonymous   Józef Stanislaw Kwiatkowski, photo  . . . 987--987
             Józef Szudy   Józef Stanislaw (``Staszek'')
                                  Kwiatkowski, (1936 to 2000)  . . . . . . 991--994
           Willis B. Person and   
       Krystyna Szczepaniak and   
           Jozef S. Kwiatkowski   Quantum mechanical and experimental
                                  infrared and Raman studies of
                                  1-methyluracil and its hydrogen-bonded
                                  dimer  . . . . . . . . . . . . . . . . . 995--1020
          Eugeniusz Bednarz and   
              Miros\law Bylicki   Fast convergent approach for computing
                                  atomic resonances  . . . . . . . . . . . 1021--1030
      Ji\vrí Pittner and   
       Petr \vCársky and   
                   Ivan Huba\vc   Four- and 8-reference state-specific
                                  Brillouin--Wigner coupled-cluster
                                  method: Study of the singlet oxygen  . . 1031--1037
                Jacek K\los and   
    Grzegorz Cha\lasi\'nski and   
           M. M. Szcz\ke\'sniak   Ab initio calculations and modeling of
                                  three-dimensional adiabatic and diabatic
                                  potential energy surfaces of
                                  F($^2$P)\dottedbondH$_2$ ($^1 \Sigma^+$)
                                  van der Waals complex  . . . . . . . . . 1038--1048
           Jerzy Cioslowski and   
         Agnieszka Szarecka and   
                David Moncrieff   Conformations of the S$_5^+$ and S$_6^+$
                                  homocyclic radical cations . . . . . . . 1049--1054
         Jürgen Fabian and   
             B. Andes Hess, Jr.   Sulfur-containing mesoionic compounds:
                                  Theoretical study on structure and
                                  properties . . . . . . . . . . . . . . . 1055--1063
             B. Andes Hess, Jr.   1,5-hydrogen shifts in
                                  methyl-1,3-cycloheptadienes  . . . . . . 1064--1070
                    Pavel Hobza   N-H\dottedbondF improper blue-shifting
                                  H-bond . . . . . . . . . . . . . . . . . 1071--1074
        W. Jaskólski and   
               G. W. Bryant and   
               J. Planelles and   
                 M. Zieli\'nski   Artificial molecules . . . . . . . . . . 1075--1082
            Tomasz Janowski and   
            Micha\l Jaszu\'nski   Ab initio calculations of the NMR
                                  properties of the NH$_3$ \ldots HH$_2$ O
                                  complex  . . . . . . . . . . . . . . . . 1083--1090
            Jacek Karwowski and   
                 Norbert Flocke   Relations between Pariser--Parr--Pople
                                  and Heisenberg models  . . . . . . . . . 1091--1098
     Christopher C. Lovallo and   
            Mariusz Klobukowski   Improved model core potentials:
                                  Application to the thermochemistry of
                                  organoxenon complexes  . . . . . . . . . 1099--1107
           S\lawomir Berski and   
              Zdzis\law Latajka   Comparison of lithium and hydrogen bonds
                                  in (X\dottedbondLi\dottedbondX)$^-$ and
                                  (X\dottedbondH\dottedbondX)$^-$ (X F, Cl
                                  and Br) complexes: Topological analysis
                                  of electron localization function  . . . 1108--1120
              Glake A. Hill and   
               Gareth Forde and   
                Leonid Gorb and   
              Jerzy Leszczynski   cis-Diamminedichloropalladium and its
                                  interaction with guanine and
                                  guanine--cytosine base pair  . . . . . . 1121--1128
         Krzysztof Ginalski and   
           Pawel Grochowski and   
              Bogdan Lesyng and   
                   David Shugar   DFT calculations and parameterization of
                                  the approximate valence bond method to
                                  describe the phosphoryl transfer
                                  reaction in a model system . . . . . . . 1129--1139
      Adriana Olbert-Majkut and   
               Zofia Mielke and   
           Robert Wieczorek and   
              Zdzis\law Latajka   Matrix isolation and DFT studies of
                                  nitrous acid complexes with nitrogen
                                  dioxide  . . . . . . . . . . . . . . . . 1140--1150
         Cezary Struniewicz and   
                 Anne Milet and   
              Joanna Sadlej and   
               Robert Moszynski   Theoretical study of the hydrogen
                                  chloride trihydrate  . . . . . . . . . . 1151--1162
           Hanna Rostkowska and   
            Leszek Lapinski and   
            Maciej J. Nowak and   
               Ludwik Adamowicz   Normal mode analysis of the vibrational
                                  spectrum of tropolone---A molecule with
                                  seven-membered ring  . . . . . . . . . . 1163--1173
                   W. Nowak and   
                 Y. Ohtsuka and   
                J. Hasegawa and   
                   H. Nakatsuji   Density functional study on geometry and
                                  electronic structure of nitrile
                                  hydratase active site model  . . . . . . 1174--1187
             Tadeusz Orlikowski   Energies and widths of the resonance
                                  states of the He ion . . . . . . . . . . 1188--1190
                  Joanna Sadlej   Ab initio study of bending modes in
                                  water cage clusters, (H$_2$ O)$_n$, n
                                  6--10  . . . . . . . . . . . . . . . . . 1191--1205
                  Lidia Smentek   Two-center exchange interactions in rare
                                  earth doped materials  . . . . . . . . . 1206--1214
               Rudolf Burcl and   
       M. M. Szcz\ke\'sniak and   
                Jacek K\los and   
    Grzegorz Cha\lasi\'nski and   
          S\lawomir M. Cybulski   Ab initio calculations and modeling of
                                  three-body forces in Ar$_2$H$_2$O  . . . 1215--1231
           Milan \vSindelka and   
   Vladimír \vSpirko and   
                  Jan Urban and   
                 Pavel Mach and   
              Jerzy Leszczynski   Potential energy surface and
                                  ro-vibrational energies of Ne in the
                                  ground electronic state  . . . . . . . . 1232--1239
    Branislav Jansík and   
 Vladimír Kellö and   
                 Miroslav Urban   Dipole moments calculations of
                                  transition metal mononitrides: ScN, TiN,
                                  VN, and CrN: Limits of the CCSD(T)
                                  method . . . . . . . . . . . . . . . . . 1240--1248
              Brian G. Wybourne   Bosons and fermions in a one-dimensional
                                  harmonic oscillator potential  . . . . . 1249--1252
                      Anonymous   Józef Stanis\law Kwiatkowski: List of
                                  publications . . . . . . . . . . . . . . 1253--1264

International Journal of Quantum Chemistry
Volume 90, Number 4-5, 2002

                      Anonymous   Introduction . . . . . . . . . . . . . . 1265--1265
                      Anonymous   List of participants . . . . . . . . . . 1266--1288
     Charles A. Weatherford and   
                  Eddie Red and   
                Albert Wynn III   Designer polynomials, discrete variable
                                  representations, and the Schrödinger
                                  equation . . . . . . . . . . . . . . . . 1289--1294
                E. Clementi and   
                    G. Corongiu   HF--CC model for atoms and molecules . . 1295--1308
Péter R. Surján and   
      Ágnes Szabados and   
                 Zsolt Szekeres   Nonsymmetrical perturbation theory for
                                  improving coupled-cluster wave functions 1309--1320
              Ryuichi Sawae and   
              Toshio Sakata and   
           Kenichi Takarabe and   
                 Minaru Tei and   
             Youichi Mizuno and   
             Yoshiyuki Mori and   
              Yoshinori Manmoto   Quantum random walks on the set of
                                  contingency tables . . . . . . . . . . . 1321--1325
            Joseph Delhalle and   
          Joseph G. Fripiat and   
                Frank E. Harris   Virtues and potentialities of the
                                  Fourier transform method for electronic
                                  structure calculations of $1$-D periodic
                                  systems at the Hartree--Fock level and
                                  beyond . . . . . . . . . . . . . . . . . 1326--1333
            Manoj K. Mishra and   
              Arun Venkatnathan   Treatment of shape and Auger resonances
                                  using the dilated electron propagator    1334--1347
             Arnaldo Donoso and   
               Craig C. Martens   Classical trajectory-based approaches to
                                  solving the quantum Liouville equation   1348--1360
                T. Alferova and   
                     N. Elander   $S$-matrix expansions in view of complex
                                  dilation theories  . . . . . . . . . . . 1361--1367
               L. E. Porter and   
      J. Räisänen and   
                      F. Munnik   Analysis of measurements of stopping
                                  powers of formvar, polyimide,
                                  polysulfone, and vyns for $ 3.6 $ to $
                                  10.5 $ MeV $^7$Li ions . . . . . . . . . 1368--1377
           Maxime Guillaume and   
                Edith Botek and   
        Beno\^\it Champagne and   
Frédéric Castet and   
                Laurent Ducasse   Electronic excitations and first
                                  hyperpolarizability of
                                  2-methyl-4-nitroaniline clusters . . . . 1378--1387
           Per-Erik Larsson and   
  Nessima Salhi-Benachenhou and   
               Xicheng Dong and   
                    Sten Lunell   Quadricyclane radical cation
                                  isomerization reactions: a theoretical
                                  study  . . . . . . . . . . . . . . . . . 1388--1395
      Chad A. Hollingsworth and   
            Paul G. Seybold and   
           Christopher M. Hadad   Substituent effects on the electronic
                                  structure and pK$_a$ of benzoic acid . . 1396--1403
       Konstantin M. Neyman and   
        Dmitri I. Ganyushin and   
   \vZilvinas Rinkevi\vcius and   
              Notker Rösch   Hydrogen-bonding effects on electronic
                                  $g$-tensors of semiquinone anion
                                  radicals: Relativistic density
                                  functional investigation . . . . . . . . 1404--1413
         Donald D. Shillady and   
                 John Craig and   
                Sarah Rutan and   
                      Bijan Rao   Explicitly correlated SCF study of
                                  anharmonic vibrations in (H$_2$O)$_2$    1414--1420
             Garry T. Smith and   
       Vedene H. Smith, Jr. and   
               Alexei M. Frolov   Structures and properties of the
                                  hydrides of light elements . . . . . . . 1421--1427
         J.-M. André and   
        J. L. Brédas and   
              V. Coropceanu and   
                   R. J. Silbey   Symmetry anomaly in disubstituted
                                  benzenes . . . . . . . . . . . . . . . . 1428--1439
         Karissa A. Atticks and   
             Robert K. Bohn and   
              H. Harvey Michels   Structure and relative energies of the
                                  conformers of $n$-butyl cyanide and
                                  5-hexynenitrile  . . . . . . . . . . . . 1440--1447
              Simon Dorfman and   
                 David Fuks and   
     Luiz A. C. Malbouisson and   
           Kleber C. Mundim and   
                Donald E. Ellis   Influence of many-body interactions on
                                  resistance of a grain boundary with
                                  respect to a sliding shift . . . . . . . 1448--1456
                   Sven Larsson   Chemical model for superconductivity . . 1457--1469
             J. C. Boettger and   
                      A. K. Ray   Fully relativistic density functional
                                  calculations on hydroxylated actinide
                                  oxide surfaces . . . . . . . . . . . . . 1470--1477
                 David Fuks and   
              Simon Dorfman and   
               Vlad Liubich and   
                Larisa Kutsenko   Site preference occupation of Ti, Ni,
                                  and Cr in Fe$_3$Al compound  . . . . . . 1478--1490
                 Amand A. Lucas   Rosetta Stone of the genetic language    1491--1504
  Damián A. Scherlis and   
    Marcelo A. Martí and   
       Pablo Ordejón and   
         Darío A. Estrin   Environment effects on chemical
                                  reactivity of heme proteins  . . . . . . 1505--1514
          Ulrich H. E. Hansmann   Protein-folding simulations in
                                  generalized ensembles  . . . . . . . . . 1515--1521
            Victor Muñoz   Thermodynamics and kinetics of downhill
                                  protein folding investigated with a
                                  simple statistical mechanical model  . . 1522--1528
             James W. Whittaker   Molecular relaxation and metalloenzyme
                                  active site modeling . . . . . . . . . . 1529--1535
           Fredrik Blomgren and   
                   Sven Larsson   Using 1,3-butadiene and 1,3,5-hexatriene
                                  to model the \em cis-trans isomerization
                                  of retinal, the chromophore in the
                                  visual pigment rhodopsin . . . . . . . . 1536--1546
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Electron binding energies of nucleobases
                                  and nucleotides  . . . . . . . . . . . . 1547--1554

International Journal of Quantum Chemistry
Volume 90, Number 6, 2002

               C. Valdemoro and   
                  L. M. Tel and   
               D. R. Alcoba and   
     E. Pérez-Romero and   
                 F. J. Casquero   Some basic properties of the correlation
                                  matrices . . . . . . . . . . . . . . . . 1555--1561
        Pablo G. O. Anicich and   
               Horacio Grinberg   Grassmann coherent states representation
                                  of the path integral: Evaluation of the
                                  generating function for spin systems . . 1562--1576
               Michael Baer and   
         Alexander M. Mebel and   
                Gert D. Billing   Curl equations as substratum for the
                                  derivation of the electronic
                                  nonadiabatic coupling terms  . . . . . . 1577--1585
              A. M. Maniero and   
           J. F. Rocha Neto and   
       L. A. C. Malbouisson and   
                J. D. M. Vianna   Partitioning technique procedure
                                  revisited: Application to many-electron
                                  systems using the Mòller--Plesset
                                  Hamiltonian  . . . . . . . . . . . . . . 1586--1595
          Sérgio Azevedo   Bound particle with magnetic moment in a
                                  space with topological defect  . . . . . 1596--1599
              James S. Sims and   
            Stanley A. Hagstrom   High-precision Hy--CI variational
                                  calculations for the ground state of
                                  neutral helium and helium-like ions  . . 1600--1609
        R. Lizárraga and   
          L. Nordström and   
           E. Sjöstedt and   
                    O. Eriksson   Noncollinear magnetization density in
                                  VAu$_4$  . . . . . . . . . . . . . . . . 1610--1613


International Journal of Quantum Chemistry
Volume 91, Number 1, 2003

             Ernest R. Davidson   Linear inequalities for density
                                  matrices: III  . . . . . . . . . . . . . 1--4
            D. \vSatkovskien\.e   Theoretical justification of empirical
                                  additivity schemes for conformational
                                  energies . . . . . . . . . . . . . . . . 5--12
           Ayhan Özmen and   
             Asli Karaka\cs and   
            Ülfet Atav and   
                    Yusuf Yakar   Computation of two-center Coulomb
                                  integrals over Slater-type orbitals
                                  using elliptical coordinates . . . . . . 13--19
             Milan Randi\'c and   
              Dejan Plav\vsi\'c   Characterization of molecular complexity 20--31
               Anik Peeters and   
             C. Van Alsenoy and   
                  F. Bartha and   
            F. Bogár and   
                M.-L. Zhang and   
                   V. Van Doren   Ab initio investigation of the Young's
                                  modulus of polyamide-6 . . . . . . . . . 32--38
                 Qiwen Teng and   
                     Shi Wu and   
                    Zheying Zhu   Theoretical studies on the structures
                                  and electronic spectra of C$_{75}$B$^-$  39--45
                   R. K. Nesbet   Energy-linearized variational cellular
                                  method for large molecules and solids    46--50
                  I. Cabria and   
             J. W. Mintmire and   
                    C. T. White   Stability of narrow zigzag carbon
                                  nanotubes  . . . . . . . . . . . . . . . 51--56
             A. H. de Vries and   
                   L. Hozoi and   
                       R. Broer   Origin of the chemical shift in X-ray
                                  absorption near-edge spectroscopy at the
                                  Mn K-edge in manganese oxide compounds   57--61
                 I. I. Guseinov   Comment on ``Evaluation of Two-Center
                                  Overlap and Nuclear-Attraction Integrals
                                  over Slater-Type Orbitals with Integer
                                  and Noninteger Principal Quantum
                                  Numbers''  . . . . . . . . . . . . . . . 62--64

International Journal of Quantum Chemistry
Volume 91, Number 2, 2003

              J. A.. Alonso and   
                  S. B. Trickey   Preface  . . . . . . . . . . . . . . . . 65--66
                Elisa Fadda and   
             Mark E. Casida and   
              Dennis R. Salahub   Time-dependent density functional theory
                                  as a foundation for a firmer
                                  understanding of sum-over-states density
                                  functional perturbation theory:
                                  ``Loc.3'' approximation  . . . . . . . . 67--83
                  R. Pollet and   
                 F. Colonna and   
               T. Leininger and   
                   H. Stoll and   
               H.-J. Werner and   
                       A. Savin   Exchange-correlation energies and
                                  correlation holes for some two- and
                                  four-electron atoms along a nonlinear
                                  adiabatic connection in density
                                  functional theory  . . . . . . . . . . . 84--93
   Eduardo V. Ludeña and   
       Valentin V. Karasiev and   
      Lorenzo Echevarría   Realizations of the noninteracting
                                  kinetic energy functional enhancement
                                  factor through local-scaling
                                  transformations: Atoms . . . . . . . . . 94--104
                    Y. Ohta and   
                    J. Maki and   
                   H. Nagao and   
                    H. Kono and   
                    Y. Fujimura   Dual transformation for
                                  non-Born--Oppenheimer time-dependent
                                  density functional theory  . . . . . . . 105--112
                   K. Peirs and   
                D. Van Neck and   
                   M. Waroquier   Self-consistent solution of Dyson's
                                  equation up to second order for closed-
                                  and open-shell atomic systems  . . . . . 113--118
               I. A. Howard and   
                    N. H. March   Many-fermion systems: Differential
                                  equations and kinetic energy functionals
                                  for different confining potentials . . . 119--125
          Paola Gori-Giorgi and   
        Claudio Attaccalite and   
             Saverio Moroni and   
           Giovanni B. Bachelet   Two-dimensional electron gas:
                                  Correlation energy versus density and
                                  spin polarization  . . . . . . . . . . . 126--130
           Fabio Della Sala and   
           Andreas Görling   Excitation energies of molecules by
                                  time-dependent density functional theory
                                  based on effective exact exchange
                                  Kohn--Sham potentials  . . . . . . . . . 131--138
P. García-González and   
           J. E. Alvarellos and   
           E. Chacón and   
                    P. Tarazona   Nonlocal WDA functional capable of
                                  describing the image potential of a
                                  metallic surface . . . . . . . . . . . . 139--144
                  Michael Seidl   Density functional theory from the
                                  extreme limits of correlation  . . . . . 145--150
                     P. Pou and   
           R. Oszwa\ldowski and   
          H. Vázquez and   
            R. Pérez and   
                  F. Flores and   
                      J. Ortega   Exchange correlation energy as a
                                  function of the orbital occupancies:
                                  Implementation on first principles local
                                  orbital methods  . . . . . . . . . . . . 151--156
     J. J. Fernández and   
                 C. Tablero and   
               P. Wahnón   Development of the exact exchange scheme
                                  using a basis set framework  . . . . . . 157--164
            Syuhei Kawamoto and   
                Tatsuki Oda and   
                 Ikutaro Hamada   Association simulation by a metallic
                                  Car--Parrinello dynamics . . . . . . . . 165--170
                  T. Torsti and   
               M. Heiskanen and   
                M. J. Puska and   
                 R. M. Nieminen   MIKA: Multigrid-based program package
                                  for electronic structure calculations    171--176
                   Marcel Swart   AddRemove: A new link model for use in
                                  QM/MM studies  . . . . . . . . . . . . . 177--183
              Naoto Umezawa and   
               Shinji Tsuneyuki   Transcorrelated self-consistent
                                  calculation for electronic systems with
                                  variational Monte Carlo method . . . . . 184--190
      M. J. Herrera-Cabrera and   
P. Rodríguez-Hernández and   
                A. Muñoz   First-principles elastic properties of
                                  BAs  . . . . . . . . . . . . . . . . . . 191--196
             J. A. Aramburu and   
 J. M. García-Lastra and   
             M. T. Barriuso and   
                      M. Moreno   A complex defect studied through DFT:
                                  The Fe$^3$--O$^{2-}$ pair in KMgF$_3$    197--201
             M. T. Barriuso and   
P. García Fernández and   
             J. A. Aramburu and   
                      M. Moreno   DFT study of the Jahn--Teller impurity
                                  Rh$^{2+}$ in octahedral symmetry . . . . 202--207
            Hiroki Moriwake and   
                Isao Tanaka and   
               Fumiyasu Oba and   
            Yukinori Koyama and   
                Hirohiko Adachi   First principles calculations of the
                                  formation energy of Cr/Al vacancies in
                                  spinel-type MgCr$_2$O$_4$ and
                                  MgAl$_2$O$_4$  . . . . . . . . . . . . . 208--210
        Yoshihide Yoshimoto and   
               Shinji Tsuneyuki   First-principles study of inter-nitrogen
                                  interaction energy of Cu(100)- c $ (2
                                  \times 2) $N surface . . . . . . . . . . 211--215
                L. Fritsche and   
A. J. Pérez-Jiménez and   
                     T. Reinert   DFT-based solution to the gap problem of
                                  antiferromagnetic transition metal
                                  oxides and parent compounds of
                                  high-T$_c$ superconductors . . . . . . . 216--223
              L. M. Almeida and   
            Carlos Fiolhais and   
                     M. Caus\`a   Properties of simple metals beyond the
                                  local density approximation of density
                                  functional theory  . . . . . . . . . . . 224--229
                  R. Robles and   
               J. Izquierdo and   
                    A. Vega and   
            L. C. Balbás   Is the vanadium(001) surface magnetic?
                                  Pseudopotential toward all-electron
                                  calculations . . . . . . . . . . . . . . 230--233
           S. V. Man'kovsky and   
                D. Baldomir and   
                     M. Pereiro   Thickness-dependent interface magnetism
                                  of Fe/Cr/Fe trilayers  . . . . . . . . . 234--238
                 A. Bergara and   
               J. B. Neaton and   
                 N. W. Ashcroft   Ferromagnetic instabilities in
                                  atomically thin lithium and sodium wires 239--244
                 M. Pereiro and   
                D. Baldomir and   
              S. Man'kovsky and   
                       J. Arias   Ab initio calculations of magnetic
                                  properties of Fe--Cr trilayer as a
                                  function of ferromagnetic slab thickness 245--251
   J. López Cacheiro and   
                M. Iglesias and   
                   V. Pardo and   
                D. Baldomir and   
                    J. E. Arias   Possible spin configurations and
                                  magnetism in BaCoO$_3$ perovskite  . . . 252--256
              Yong-Hoon Kim and   
        Martin Städele and   
           Andreas Görling   Optical excitations of Si by
                                  time-dependent density functional theory
                                  based on exact-exchange Kohn--Sham band
                                  structure  . . . . . . . . . . . . . . . 257--262
               M. B. Torres and   
            L. C. Balbás   Density functional calculation of
                                  photoabsorption in metal clusters using
                                  an exchange-correlation potential with
                                  correct asymptotic behavior  . . . . . . 263--269
              S. T. Bromley and   
                C. R. A. Catlow   Magnetism and energetics of the $ 4 d $
                                  bimetallic cluster Pd$_6$Ru$_6$  . . . . 270--276

International Journal of Quantum Chemistry
Volume 91, Number 3, 2003

                    Petr Bou\vr   Calculation of NMR chemical shifts for
                                  taxol and $ \alpha $-pinene within the
                                  generalized gradient approximation . . . 277--283
             J. N. Latosi\'nska   NQR parameters: Electric field gradient
                                  tensor and asymmetry parameter studied
                                  in terms of density functional theory    284--296
             Claude A. Daul and   
             Ilaria Ciofini and   
                   Valery Weber   Investigation of NLO properties of
                                  substituted (M)-tetrathia-[7]-helicenes
                                  by semiempirical and DFT methods . . . . 297--302
               V. M. Geskin and   
                   J. L. Bredas   Geometric and electronic structure of
                                  zwitterionic push--pull polyenes for
                                  nonlinear optics . . . . . . . . . . . . 303--310
     Andrzej Kole\.zy\'nski and   
           Wies\law S. Ptak and   
      Katarzyna Tkacz-\'Samiech   Effective crystal potential from
                                  electronegativity viewpoint  . . . . . . 311--316
        Patrizia Calaminici and   
         Andreas M. Köster   Structures and vibrations of V$_3$O and
                                  V$_3$O$^-$: A density functional study   317--320
           Valentina Vetere and   
            Pascale Maldivi and   
                    Carlo Adamo   Description of the metal--ligand bonding
                                  in f-element complexes: A DFT study
                                  including scalar relativistic effects    321--327
            Kazuo Tsumuraya and   
           Takatoshi Nagano and   
              Haruki Eguchi and   
              Hiroyuki Takenaka   Optimized structures of Si$_{28}$ and
                                  Ba@Si$_{28}$ clusters: Ab initio study   328--332
                Salama Omar and   
 Raúl Gonzalez-Jonte and   
José Manuel Garciá de la Vega   Conformational study of the
                                  vinylphosphonic acid and derivatives . . 333--338
             J. N. Latosi\'nska   Studies of thiazide compounds in terms
                                  of density functional theory . . . . . . 339--349
               V. M. Geskin and   
                 A. Dkhissi and   
            J. L. Brédas   Oligothiophene radical cations: Polaron
                                  structure in hybrid DFT and MP2
                                  calculations . . . . . . . . . . . . . . 350--354
            Noriyuki Kurita and   
                   Hideo Sekino   Ab initio and DFT studies for accurate
                                  description of van der Waals interaction
                                  between rare-gas atoms . . . . . . . . . 355--362
          V. Van Speybroeck and   
               M. Waroquier and   
          Y. Martelé and   
                     E. Schacht   Ab initio and experimental study on
                                  thermally degradable polycarbonates:
                                  Effect of structure on reactivity  . . . 363--368
                V. R. Ferro and   
               L. A. Poveda and   
            C. G. Claessens and   
R. H. González-Jonte and   
 J. M. García de la Vega   Density functional study of the redox
                                  processes in subphthalocyanines  . . . . 369--375
                S. Yamanaka and   
                  T. Ohsaku and   
                  D. Yamaki and   
                   K. Yamaguchi   Generalized spin density functional
                                  study of radical reactions . . . . . . . 376--383
          V. Van Speybroeck and   
                D. Van Neck and   
               M. Waroquier and   
                 S. Wauters and   
                   M. Saeys and   
                    G. B. Marin   Ab initio study on elementary radical
                                  reactions in coke formation  . . . . . . 384--388
Gloria I. Cárdenas-Jirón   Reactivity descriptors applied to the
                                  study of cobalt porphyrin and their aza
                                  derivatives  . . . . . . . . . . . . . . 389--397
          Ludwik Komorowski and   
                    Piotr Ordon   DFT analysis of fluctuations in
                                  electronegativity and hardness of a
                                  molecular oscillator . . . . . . . . . . 398--403
               Radu Iftimie and   
               Jeremy Schofield   Separation of quantum and classical
                                  behavior in proton transfer reactions:
                                  Implications from studies of secondary
                                  kinetic isotope effects  . . . . . . . . 404--413
             Beatriz Miguel and   
José Manuel García de la Vega   DFT study of the electronic structure
                                  and Jahn--Teller effect of
                                  tetrabromomethane cation . . . . . . . . 414--417
                   M. Buchs and   
                 C. A. Daul and   
            P. T. Manoharan and   
           C. W. Schläpfer   Density functional study of
                                  nitroprusside: Mechanism of the
                                  photochemical formation and deactivation
                                  of the metastable states . . . . . . . . 418--431
               Laura Barrio and   
      Javier Catalán and   
       José L. G. de Paz   DFT study of ionization potentials for
                                  aza-substituted aromatic rings . . . . . 432--437
         Inés Corral and   
           Otilia Mó and   
     Manuel Yáñez   Structure and stability of
                                  [C$_2$H$_4$N]$^+$ singlet-state cations:
                                  Comparison between DFT and high-level ab
                                  initio calculations  . . . . . . . . . . 438--445
V. A. de la Peña O'Shea and   
                   A. Pardo and   
                J. M. L. Poyato   DFT study of electronic spectra and
                                  excited-state properties of some
                                  1,8-naphthalimide derivatives  . . . . . 446--450
       E. San-Fabián and   
                 L. Pastor-Abia   DFT calculations of correlation energies
                                  for excited electronic states using
                                  MCSCF wave functions . . . . . . . . . . 451--460
              Ching-Yeh Lin and   
                     Jia-Jen Ho   Theoretical studies of isomerization
                                  barriers of 2-pentoxy radical and its
                                  products . . . . . . . . . . . . . . . . 461--466
                Jan Andzelm and   
            Niranjan Govind and   
          George Fitzgerald and   
                  Amitesh Maiti   DFT study of methanol conversion to
                                  hydrocarbons in a zeolite catalyst . . . 467--473
          Giovanni Talarico and   
            Vincenzo Barone and   
            Laurent Joubert and   
                    Carlo Adamo   General computational strategy to study
                                  polymerization reactions at
                                  aluminum-based catalysts . . . . . . . . 474--482
       Llorenç Serra and   
             Antonio Puente and   
               Enrico Lipparini   Breathing modes of 2-D quantum dots with
                                  elliptical shape in magnetic fields  . . 483--489
              H. Saarikoski and   
                M. J. Puska and   
                 R. M. Nieminen   Electronic structure calculations for
                                  2-D quantum dots and laterally coupled
                                  quantum dot molecules in magnetic fields 490--497
              D. G. Austing and   
                  S. Sasaki and   
                  K. Muraki and   
                     K. Ono and   
                 S. Tarucha and   
                M. Barranco and   
               A. Emperador and   
                      M. Pi and   
                     F. Garcias   Density functional theory application to
                                  double quantum dots: Influence of
                                  mismatch on the addition energy spectra
                                  of vertical diatomic artificial
                                  molecules  . . . . . . . . . . . . . . . 498--503
Lubomír Rulí\vsek and   
                Zden\vek Havlas   Using DFT methods for the prediction of
                                  the structure and energetics of
                                  metal-binding sites in metalloproteins   504--510
                 E. Pauwels and   
          V. Van Speybroeck and   
                   M. Waroquier   Application of molecular cluster models
                                  to study the amino acid L-$ \alpha
                                  $-alanine and its derived radicals in
                                  the crystalline state  . . . . . . . . . 511--516
                 A. Dkhissi and   
                D. Beljonne and   
               R. Lazzaroni and   
                  F. Louwet and   
             L. Groenendaal and   
            J. L. Brédas   Density functional theory and
                                  Hartree--Fock studies of the geometric
                                  and electronic structure of neutral and
                                  doped ethylenedioxythiophene (EDOT)
                                  oligomers  . . . . . . . . . . . . . . . 517--523
                   Roi Baer and   
               Daniel Neuhauser   Ab initio electrical conductance of a
                                  molecular wire . . . . . . . . . . . . . 524--532

International Journal of Quantum Chemistry
Volume 91, Number 4, 2003

             Valery Kapshai and   
           Tatjana Alferova and   
                   Nils Elander   Numerical determination of complex
                                  resonance energies by using a
                                  superposition of $ \delta $-potentials   533--540
                  Peng-Dong Fan   Algebraic expressions of Clebsch--Gordon
                                  coefficients for the group chain $ O
                                  \dagger \supset C $  . . . . . . . . . . 541--550
                   M. Daoud and   
                      M. Kibler   Two approaches to fractional
                                  supersymmetrical quantum mechanics . . . 551--565
             Fokke Dijkstra and   
         Joop H. Van Lenthe and   
       Remco W. A. Havenith and   
        Leonardus W. Jenneskens   Valence bond descriptions of benzene and
                                  cyclobutadiene and their counterparts
                                  with localized bonds . . . . . . . . . . 566--574
              Eduardo Rissi and   
           Roberto Rivelino and   
                  Sylvio Canuto   Applications of density functional
                                  theory methods in millimeter-wave
                                  spectroscopy . . . . . . . . . . . . . . 575--585
  Luis Miguel Prócel and   
     Francisco Tipán and   
                Arvids Stashans   Mott--Wannier excitons in the tetragonal
                                  BaTiO$_3$ lattice  . . . . . . . . . . . 586--590

International Journal of Quantum Chemistry
Volume 91, Number 5, 2003

                  Yi Hanwei and   
             Zhou Zhongyuan and   
                Ding Peizhu and   
                       L. H. Yu   Computation of quantum system by
                                  second-order matrix symplectic scheme    591--596
              Amita Wadehra and   
               Amlan K. Roy and   
                      B. M. Deb   Ground and excited states of
                                  one-dimensional self-interacting
                                  nonlinear oscillators through
                                  time-dependent quantum mechanics . . . . 597--606
       Ramon Carbó-Dorca   Applications of inward matrix products
                                  and matrix wave functions to Hückel MO
                                  theory, Slater extended wave functions,
                                  spin extended functions, and Hartree
                                  method . . . . . . . . . . . . . . . . . 607--617
           Eduardo Chamorro and   
              Jairo Quijano and   
             Rafael Notario and   
     Claudia Sánchez and   
        Luis A. León and   
               Gabriel Chuchani   Theoretical study of the thermolysis
                                  reaction of $ \beta $-hydroxynitriles in
                                  the gas phase  . . . . . . . . . . . . . 618--625
                    B. Saha and   
            T. K. Mukherjee and   
                  A. K. Das and   
                P. K. Mukherjee   Allowed transitions in silicon
                                  isoelectronic ions . . . . . . . . . . . 626--632
            P. K. Chattaraj and   
                      U. Sarkar   Ground- and excited-states reactivity
                                  dynamics of hydrogen and helium atoms    633--650

International Journal of Quantum Chemistry
Volume 91, Number 6, 2003

          Tidjani Négadi   Cracking the genetic code(s) with a
                                  modular determinative degree: An
                                  algebraic approach . . . . . . . . . . . 651--662
           Pinaki Chaudhury and   
            S. P. Bhattacharyya   Evolution of defect states in doped
                                  polythiophene: A study based on the
                                  method of simulated annealing  . . . . . 663--674
                Hai-Rong Hu and   
               Mao-Chu Gong and   
                 Anmin Tian and   
                  Ning-Bew Wong   Origin of cis preference among the
                                  three isomers of 1,4-difluorobutadiene   675--684
            T. M. El-Gogary and   
             A. El-Dissouky and   
                   A. S. Hilali   Molecular mechanics, quantum mechanics,
                                  potentiometric, and conductometric
                                  studies on the complexes of some rare
                                  earth metals with 5-azorhodanine
                                  derivatives  . . . . . . . . . . . . . . 685--694
         Eugene S. Kryachko and   
                  John R. Sabin   Quantum chemical study of the
                                  hydrogen-bonded patterns in A $ \cdot $
                                  T base pair of DNA: Origins of
                                  tautomeric mispairs, base flipping, and
                                  Watson--Crick $ \rightarrow $ Hoogsteen
                                  conversion . . . . . . . . . . . . . . . 695--710


International Journal of Quantum Chemistry
Volume 92, Number 1, March 5, 2003

                    N. H. March   Nonlocal energy density functionals:
                                  Models plus some exact general results   1--10
                    N. H. March   Classic ionic crystals and quantal
                                  Wigner electron solids: Role of electron
                                  correlation  . . . . . . . . . . . . . . 11--21
                  G. P. Das and   
               A. T. Yeates and   
                    D. S. Dudis   Ab initio fragment orbital-based theory  22--28
                 Bidhan C. Saha   Charge exchange in C$^{6+}$ + H ($ 1 s$)
                                  collisions at low energies . . . . . . . 29--34
               David Z. Goodson   Improving the accuracy of ab initio
                                  methods with summation approximants and
                                  singularity analysis . . . . . . . . . . 35--46
          Kizashi Yamaguchi and   
             Daisuke Yamaki and   
          Yasutaka Kitagawa and   
          Masahiro Takahata and   
           Takashi Kawakami and   
            Tadafumi Ohsaku and   
                   Hidemi Nagao   $N$-band Hubbard models II: Cooperative
                                  mechanisms of electron--phonon, electron
                                  correlation, and many-band effects
                                  toward high-T$_c$ superconductors  . . . 47--70
                A. V. Larin and   
            D. N. Trubnikov and   
              D. P. Vercauteren   Influence of hydrogen bonding on the
                                  properties of water molecules adsorbed
                                  in zeolite frameworks  . . . . . . . . . 71--84
              James W. King and   
              Stephen P. Molnar   Molecular similarity of potential
                                  endocrine disruptors: Structural index
                                  control of pharmacological clustering    85--91

International Journal of Quantum Chemistry
Volume 92, Number 2, 2003

                  Á Nagy   Preface: Proceedings of the Third
                                  Research Workshop and Graduate School on
                                  Physics and Chemistry of Quantum Systems 93--94
                  Á Nagy   Introduction . . . . . . . . . . . . . . 95--95
                      Anonymous   List of participants . . . . . . . . . . 96--98
         Vincenzo Aquilanti and   
           Andrea Caligiana and   
              Simonetta Cavalli   Hydrogenic elliptic orbitals, Coulomb
                                  Sturmian sets, and recoupling
                                  coefficients among alternative bases . . 99--117
                     Jakob Bohr   Phonon forces and cold denaturation  . . 118--122
           Nikola \vStambuk and   
              Pa\vsko Konjevoda   Prediction of secondary protein
                                  structure with binary coding patterns of
                                  amino acid and nucleotide
                                  physicochemical properties . . . . . . . 123--134
                 R. Englman and   
                 A. Yahalom and   
                    M. Baer and   
                    A. M. Mebel   Experimental and calculational
                                  consequences of phases in molecules with
                                  multiple conical intersections . . . . . 135--151
                   A. Bende and   
         M. Knapp-Mohammady and   
                       S. Suhai   BSSE-free description of intermolecular
                                  force constants in hydrogen fluoride and
                                  water dimers . . . . . . . . . . . . . . 152--159
      Ágnes Szabados and   
  Péter R. Surján   Optimized partitioning in PT:
                                  Application for the equation of motion
                                  describing ionization processes  . . . . 160--167
        G. J. Halász and   
         Á. Vibók   Comparison of the imaginary and complex
                                  absorbing potentials using multistep
                                  potential method . . . . . . . . . . . . 168--173
                   I. Mayer and   
                       A. Hamza   Interatomic exchange energy components   174--180
                 J. Polonyi and   
                      K. Sailer   Density-dependent effective action for
                                  electron systems . . . . . . . . . . . . 181--191
                N. H. March and   
               I. A. Howard and   
                V. E. Van Doren   Recent progress in constructing nonlocal
                                  energy density functionals . . . . . . . 192--204
             Marlies Hankel and   
    Gabriel G. Balint-Kurti and   
                Stephen K. Gray   Sinc wave packets: New form of wave
                                  packet for time-dependent quantum
                                  mechanical reactive scattering
                                  calculations . . . . . . . . . . . . . . 205--211
         Vincenzo Aquilanti and   
           Andrea Caligiana and   
          Simonetta Cavalli and   
                Cecilia Coletti   Hydrogenic orbitals in momentum space
                                  and hyperspherical harmonics: Elliptic
                                  Sturmian basis sets  . . . . . . . . . . 212--228
                 Á. Nagy   Exact expressions for energy functional
                                  in the time-dependent density functional
                                  theory . . . . . . . . . . . . . . . . . 229--233
          F. Tasnádi and   
                 Á. Nagy   Study of subspace density functional
                                  theory application of LSDA to excited
                                  states of atoms  . . . . . . . . . . . . 234--238
             K. J. Jalkanen and   
             R. M. Nieminen and   
         M. Knapp-Mohammady and   
                       S. Suhai   Vibrational analysis of various
                                  isotopomers of L-Alanyl-L-Alanine in
                                  aqueous solution: Vibrational
                                  absorption, vibrational circular
                                  dichroism, Raman, and Raman optical
                                  activity spectra . . . . . . . . . . . . 239--259

International Journal of Quantum Chemistry
Volume 92, Number 3, April 5, 2003

            Norman H. March and   
                   R. H. Squire   Microscopic mechanism for C$_{60}$
                                  superconductivity  . . . . . . . . . . . 261--275
           Miljenko Peri\'c and   
          Ljiljana Stevanovi\'c   Use of the normal coordinates in
                                  variational and perturbative ab initio
                                  handling of the vibronic and spin--orbit
                                  couplings in $ \Pi $ electronic states
                                  of linear tetra-atomic molecules . . . . 276--293
             Ted A. O'Brien and   
             Ernest R. Davidson   Semiempirical local spin: Theory and
                                  implementation of the ZILSH method for
                                  predicting Heisenberg exchange constants
                                  of polynuclear transition metal
                                  complexes  . . . . . . . . . . . . . . . 294--325
        Paul L. A. Popelier and   
                James Burke and   
        Nathaniel O. J. Malcolm   Functional groups expressed as graphs
                                  extracted from the Laplacian of the
                                  electron density . . . . . . . . . . . . 326--336
    R. Rajeswarapalanichamy and   
                    K. Iyakutti   Ferromagnetic vs. nonmagnetic phases of
                                  $2$-D Wigner electron crystal  . . . . . 337--343

International Journal of Quantum Chemistry
Volume 92, Number 4, 2003

              B. L. Burrows and   
                   M. Cohen and   
                  Tova Feldmann   Coupled harmonic oscillator systems:
                                  Improved algebraic decoupling approach   345--354
            Yuuichi Orimoto and   
                    Yuriko Aoki   Pure through-bond state in organic
                                  molecules for analysis of the
                                  relationship between intramolecular
                                  interactions and total energy  . . . . . 355--366
          Agnieszka Sawicka and   
           Iwona Anusiewicz and   
              Piotr Skurski and   
                    Jack Simons   Dipole-bound anions supported by
                                  charge--transfer interaction: Anionic
                                  states of H$_n$F$_{3 - n}$N $
                                  \rightarrow $ BH$_3$ and H$_3$N $
                                  \rightarrow $ BH$_n$F$_{3 - n}$ ($ n =
                                  0, 1, 2, 3$) . . . . . . . . . . . . . . 367--375
                   M. Korek and   
                  G. Younes and   
                 A. R. Allouche   Theoretical study of the low-lying
                                  electronic states of the molecular ion
                                  KRb$^+$  . . . . . . . . . . . . . . . . 376--380
                Junia Melin and   
                  P. Fuentealba   Application of the electron localization
                                  function to radical systems  . . . . . . 381--390
              Hanne Heiberg and   
                 Odd Gropen and   
                      Ole Swang   Heterolytic activation of C H bond in
                                  methane with (HN CHCH NH)M(CH$_3$) (M =
                                  Pd$^+$, Pt$^+$, Rh$^+$, Ir$^+$, Rh, Ir):
                                  Comparative density functional study of
                                  activation mechanisms  . . . . . . . . . 391--399
          P. R. N. De Souza and   
            D. A. G. Aranda and   
        J. W. De M.Carneiro and   
    C. Da S. B. De Oliveira and   
           O. A. C. Antunes and   
                   F. B. Passos   Theoretical study on the adsorption of
                                  aromatic compounds on platinum clusters  400--411

International Journal of Quantum Chemistry
Volume 92, Number 5, 2003

                    B. Saha and   
           S. Bhattacharyya and   
            T. K. Mukherjee and   
                P. K. Mukherjee   Radial and angular correlation in
                                  heliumlike ions  . . . . . . . . . . . . 413--418
              T. Özdo\ugan   Unified treatment for the evaluation of
                                  arbitrary multielectron multicenter
                                  molecular integrals over Slater-type
                                  orbitals with noninteger principal
                                  quantum numbers  . . . . . . . . . . . . 419--427
                 Haiquan Hu and   
                 Zhida Chen and   
                    Chengbu Liu   Useful parameter describing magnetic
                                  interactions in extended bis-bidentate
                                  bridged dimers . . . . . . . . . . . . . 428--432
                Ioana Sirbu and   
                  Harry F. King   Perturbational approach to the electron
                                  correlation cusp applied to helium-like
                                  atoms  . . . . . . . . . . . . . . . . . 433--450
              Qi Chuan-Song and   
              Feng Da-Cheng and   
              Kang Cong-Min and   
                 Cai Zheng-Ting   One-carbon unit transfer quantum study
                                  of 1,10-CH$^+$ -tetrahydroquinoxaline
                                  analog . . . . . . . . . . . . . . . . . 451--456
               Carl Trindle and   
                Gavin Sacks and   
                 W. Dean Harman   Computational modeling of complexes of
                                  penta-ammine osmium (II) with aromatic
                                  ligands  . . . . . . . . . . . . . . . . 457--456

International Journal of Quantum Chemistry
Volume 92, Number 6, 2003

                    J. Fransson   Theory of time-dependent transport in
                                  quantum dot systems  . . . . . . . . . . 471--477
             Xiao-Guang Xie and   
                    Song Ye and   
                Nan-Hua Shi and   
             Yong-Ming Zhou and   
                       Huai Cao   Theoretical study of the reactions of
                                  the $^1 \Sigma^+$ ground state of MS$^+$
                                  (M = Sc, Y, and La) with oxygen-transfer
                                  reagent MS$^+$ $+$ CO $ \rightarrow $
                                  ScO$^+$ $+$ CS in the gas phase  . . . . 478--483
             Dulal C. Ghosh and   
               Jibanananda Jana   Frontier orbital and density functional
                                  study of the variation of the hard--soft
                                  behavior of monoborane (BH$_3$) and
                                  boron trifluoride (BF$_3$) as a function
                                  of angles of reorganization from planar
                                  (D$_{3h}$) to pyramidal (C$_{3v}$) shape 484--505
         Yordanka Dimitrova and   
         Bistra A. Stamboliyska   Ab initio prediction of the vibrational
                                  spectra of the hydrogen-bonded complexes
                                  between CO and HONO$_2$  . . . . . . . . 506--515
                 Ljup\vco Pejov   Density functional study of
                                  indole--pyrrole heterodimer potential
                                  energy hypersurface  . . . . . . . . . . 516--527


International Journal of Quantum Chemistry
Volume 93, Number 1, 2003

                 Mao-Hua Du and   
                 Hai-Ping Cheng   Transparent interface between classical
                                  molecular dynamics and first-principles
                                  molecular dynamics . . . . . . . . . . . 1--8
             I. I. Guseinov and   
                  B. A. Mamedov   Calculation of molecular electric and
                                  magnetic multipole moment integrals of
                                  integer and noninteger $n$ Slater
                                  orbitals using overlap integrals . . . . 9--19
              Daniel A. Morales   Systematic search of bounds for total $
                                  \pi $-electron energy  . . . . . . . . . 20--31
           Miguel A. Zamora and   
          Marcelo F. Masman and   
   José A. Bombasaro and   
    Mónica L. Freile and   
      Valdir Cechinel Filho and   
     Silvia N. López and   
         Susana A. Zacchino and   
               Ricardo D. Enriz   Conformational and electronic study of
                                  N-phenylalkyl-3,4-dichloromaleimides: Ab
                                  initio and DFT study . . . . . . . . . . 32--46
A. C. Ilarraza-Lomelí and   
M. N. Valdés-Martínez and   
          A. L. Salas-Brito and   
R. P. Martínez-y-Romero and   
H. N. Núñez-Yépez   Erratum: Calculation of matrix elements
                                  in relativistic quantum mechanics  . . . 47--47

International Journal of Quantum Chemistry
Volume 93, Number 2, 2003

            M. Defranceschi and   
                    Cl. Le Bris   Preface: Some numerical methods and
                                  modeling issues in quantum chemistry . . 49--49
                Wusheng Zhu and   
                Herschel Rabitz   Attaining optimal controls for
                                  manipulating quantum systems . . . . . . 50--58
                C. Guidotti and   
                O. Salvetti and   
                 N. Durante and   
              U. T. Lamanna and   
                G. P. Arrighini   Computational quantum chemistry in terms
                                  of multicenter Slater-type orbitals:
                                  Entirely numerical procedure for the
                                  accurate evaluation of the basic
                                  integrals  . . . . . . . . . . . . . . . 59--71
                James D. Talman   Numerical methods for multicenter
                                  integrals for numerically defined basis
                                  functions applied in molecular
                                  calculations . . . . . . . . . . . . . . 72--90
             Dario De Fazio and   
          Simonetta Cavalli and   
             Vincenzo Aquilanti   Orthogonal polynomials of a discrete
                                  variable as expansion basis sets in
                                  quantum mechanics: Hyperquantization
                                  algorithm  . . . . . . . . . . . . . . . 91--111
         Eugene S. Kryachko and   
                 Stephen Wilson   Generation of systematic sequences of
                                  even-tempered basis sets: Empirical
                                  generating formulae  . . . . . . . . . . 112--120
         Benedetta Mennucci and   
                  Roberto Cammi   Ab initio model to predict NMR shielding
                                  tensors for solutes in liquid crystals   121--130
                    P. Laug and   
                  H. Borouchaki   Generation of finite element meshes on
                                  molecular surfaces . . . . . . . . . . . 131--138
         Jean-Luc Fattebert and   
           François Gygi   First-principles molecular dynamics
                                  simulations in a continuum solvent . . . 139--147

International Journal of Quantum Chemistry
Volume 93, Number 3, 2003

             Jean Dolbeault and   
           Maria J. Esteban and   
        Eric Séré   A variational method for relativistic
                                  computations in atomic and molecular
                                  physics  . . . . . . . . . . . . . . . . 149--155
                G. Berthier and   
            M. Defranceschi and   
                     C. Le Bris   Shortcomings in computational chemistry  156--165
                   A. Savin and   
                 F. Colonna and   
                      R. Pollet   Adiabatic connection approach to density
                                  functional theory of electronic systems  166--190
             Michael S. Deleuze   The issues of size and charge
                                  consistency and the implications of
                                  translation symmetry in advanced Green's
                                  function theories  . . . . . . . . . . . 191--211
               C. Valdemoro and   
               D. R. Alcoba and   
                      L. M. Tel   Recent developments in the contracted
                                  Schrödinger equation method: Controlling
                                  the N-representability of the
                                  second-order reduced density matrix  . . 212--222
                 Yvon Maday and   
               Gabriel Turinici   Parallel in time algorithms for quantum
                                  control: Parareal time discretization
                                  scheme . . . . . . . . . . . . . . . . . 223--228
       Gérald Monard and   
         Xavier Prat-Resina and   
Angels González-Lafont and   
           José M. Lluch   Determination of enzymatic reaction
                                  pathways using QM/MM methods . . . . . . 229--244
        P. Cassam-Chena\"\i and   
               J. Liévin   Alternative perturbation method for the
                                  molecular vibration--rotation problem    245--264

International Journal of Quantum Chemistry
Volume 93, Number 4, 2003

                Yuekui Wang and   
              Gerhard Raabe and   
           Charlotte Repges and   
         Jörg Fleischhauer   Time-dependent density functional theory
                                  calculations on the chiroptical
                                  properties of rubroflavin: Determination
                                  of its absolute configuration by
                                  comparison of measured and calculated CD
                                  spectra  . . . . . . . . . . . . . . . . 265--270
                J. L. Marin and   
                  G. Campoy and   
                       R. Riera   Simple model to study some properties of
                                  H trapped in solids  . . . . . . . . . . 271--274
                 Zexing Cao and   
                   Qianer Zhang   Is the FeC cluster linear? Theoretical
                                  study of the equilibrium structure and
                                  bonding of FeC . . . . . . . . . . . . . 275--279
                Aparna Saha and   
                  Pranab Sarkar   Tunneling dynamics of a double-well
                                  oscillator: Effects of barrier
                                  fluctuation and thermal modulation . . . 280--285
                   Carl Trindle   Spin preference in twenty-valence
                                  electron systems of form XCCY  . . . . . 286--293
                    Ming Li and   
                Wenxu Zheng and   
                Rongxing He and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of keto oxime
                                  ether with borane catalyzed by
                                  oxazaborolidine. Part 2. Structures of
                                  catalyst-alkoxyborane adduct with a
                                  four-membered ring and succeeding
                                  reaction intermediates . . . . . . . . . 294--306
                    Ming Li and   
                Wenxu Zheng and   
                     Anmin Tian   Quantum chemical study on
                                  enantioselective reduction of keto oxime
                                  ether with borane catalyzed by
                                  oxazaborolidine. Part 3. Properties of
                                  intermediates during hydride transfer    307--316

International Journal of Quantum Chemistry
Volume 93, Number 5, 2003

                  R. Takeda and   
                S. Yamanaka and   
                   K. Yamaguchi   Fractional occupation numbers and spin
                                  density functional calculations of
                                  degenerate systems . . . . . . . . . . . 317--323
               Tunna Baruah and   
               Mark R. Pederson   Density functional study of the
                                  conformers of Co$_4$-based
                                  single-molecule magnet . . . . . . . . . 324--331
                Frank E. Harris   Comment on ``Computation of Two-Center
                                  Coulomb Integrals over Slater-Type
                                  Orbitals Using Elliptical Coordinates''  332--334
                  Xian Zhao and   
                 Daren Guan and   
                 Xizhang Yi and   
                  Guibao Xu and   
                   Minhua Jiang   Dynamic Lie algebraic formulation of
                                  second-order optical nonlinearity for
                                  substituted benzenes . . . . . . . . . . 335--343
              Neng Wu Zheng and   
                       Tao Wang   Ionization potential of excited states
                                  of Be-like sequence in the concept of
                                  iso-spectrum-level series  . . . . . . . 344--350
             Z. M. Khakimov and   
              F. T. Umarova and   
           N. T. Sulaymonov and   
                  A. E. Kiv and   
                    A. A. Levin   Tight-binding molecular dynamics
                                  simulation of Si H bond dissociation in
                                  silicon clusters . . . . . . . . . . . . 351--359
                 J. X. Wang and   
                     Sabre Kais   Metal--insulator transition in the
                                  Hubbard model on a triangular lattice
                                  with disorders: Renormalization group
                                  approach . . . . . . . . . . . . . . . . 360--374
             A. V. Nikolaev and   
                 P. N. Dyachkov   Erratum: Solution of periodic Poisson's
                                  equation and the Hartree--Fock approach
                                  for solids with extended electron
                                  states: Application to linear augmented
                                  plane wave method, International Journal
                                  of Quantum Chemistry, Volume 89, Number
                                  2, 2002, pages 57--85  . . . . . . . . . 375--376

International Journal of Quantum Chemistry
Volume 93, Number 6, 2003

            M. R. Eskandari and   
                     F. Faghihi   Minimum binding energy and size of the
                                  doubly muonic T$_3$ molecule . . . . . . 377--383
            Aurora E. Clark and   
             Ernest R. Davidson   Population analyses that utilize
                                  projection operators . . . . . . . . . . 384--394
          Giorgina Corongiu and   
                     Paola Nava   Gas-phase geometries and energies of bis
                                  (2,2$^\prime $-bipyridine) interacting
                                  either with Cu(I) or Ag(I):
                                  Computational study  . . . . . . . . . . 395--404
               Xiao Ying Xu and   
                 Feng Cheng and   
              Jian Hua Shen and   
               Xiao Min Luo and   
                 Li Li Chen and   
                 Li Duo Yue and   
                      Yi Du and   
                     Fei Ye and   
             Shan Hao Jiang and   
                Da Yuan Zhu and   
            Hua Liang Jiang and   
                  Kai Xian Chen   Agonist--PPAR$ \gamma $ interactions:
                                  Molecular modeling study with docking
                                  approach . . . . . . . . . . . . . . . . 405--410
 Inés Nicolás and   
             Martha Vilchis and   
        Nidia Aragón and   
        René Miranda and   
              Germund Hojer and   
                  Miguel Castro   Theoretical study of the structure and
                                  antimicrobial activity of horminone  . . 411--421
     Márcia Arissawa and   
       Carlton Anthony Taft and   
                 Judith Felcman   Investigation of nucleoside analogs with
                                  anti-HIV activity  . . . . . . . . . . . 422--432


International Journal of Quantum Chemistry
Volume 94, Number 1, 2003

          Ravi K. Vadapalli and   
     Charles A. Weatherford and   
            Ioana Banicescu and   
 Ricolindo L. Cariño and   
                   Jianping Zhu   Transient effect of a free particle wave
                                  packet in the hydrodynamic formulation
                                  of the time-dependent Schrödinger
                                  equation . . . . . . . . . . . . . . . . 1--6
                    Jian Wu and   
                D. J. Klein and   
                  T. G. Schmalz   Computation on symmetry-invariant bases  7--22
                  Hai-Bo Yi and   
              Xiang-Yuan Li and   
            Sheng-Yong Yang and   
                  Xiao-Hui Duan   Theoretical investigation of charge
                                  transfer excitation and charge
                                  recombination in
                                  acenaphthylene--tetracyanoethylene
                                  complex  . . . . . . . . . . . . . . . . 23--35
           Yoshishige Okuno and   
                 Shinro Mashiko   Theory of excitation energy transfer
                                  regarded as nonadiabatic transition 2:
                                  Calculational evidence of nonadiabatic
                                  interaction causing intermolecular
                                  excitation energy transfer . . . . . . . 36--43
               Zhengyu Zhou and   
                   Benni Du and   
                  Fu Aiping and   
                  Weichao Zhang   Theoretical investigation of the isomers
                                  photolysis reaction for chlorine nitrate 44--50
                 N. Mireles and   
             L. E. Sansores and   
         A. Martínez and   
                     R. Salcedo   Theoretical study of 4-, 5-, 6-, and
                                  7-member ring superphane cages with a
                                  metal atom inside  . . . . . . . . . . . 51--56

International Journal of Quantum Chemistry
Volume 94, Number 2, 2003

       Chandan Kumar Mondal and   
               Kaushik Maji and   
            S. P. Bhattacharyya   Simple approach to computing tunneling
                                  time: Test cases . . . . . . . . . . . . 57--64
          Tidjani Négadi   Rumer's transformation, in biology, as
                                  the negation, in classical logic . . . . 65--74
        Imke B. Müller and   
               Robin Santra and   
            Lorenz S. Cederbaum   Resonances and pseudoresonances in a
                                  potential with attractive Coulomb tail:
                                  A study using analytic-continuation
                                  techniques . . . . . . . . . . . . . . . 75--92
                    Rita Kakkar   C$_3$H$_4$: Density functional study of
                                  interconversion of isomers . . . . . . . 93--104
          J. F. Rivas-Silva and   
          A. Flores-Riveros and   
                    M. Berrondo   DFT study of 1-D Li$_6$Gd(BO$_3$)$_3$    105--112

International Journal of Quantum Chemistry
Volume 94, Number 3, 2003

              Igor Sandalov and   
       Börje Johansson and   
                  Olle Eriksson   Theory of strongly correlated electron
                                  systems: Hubbard--Anderson models from
                                  an exact Hamiltonian, and perturbation
                                  theory near the atomic limit within a
                                  nonorthogonal basis set  . . . . . . . . 113--143
                 Zexing Cao and   
                     Wei Wu and   
                   Qianer Zhang   Bond length features of linear carbon
                                  chains of finite to infinite size:
                                  Visual interpretation from Pauling bond
                                  orders . . . . . . . . . . . . . . . . . 144--149
               Emilio Orgaz and   
Jesús Hernández-Trujillo   Chemical bonding in ternary magnesium
                                  hydrides . . . . . . . . . . . . . . . . 150--164
    Catalina Soriano-Correa and   
        Rodolfo O. Esquivel and   
                 Robin P. Sagar   Physicochemical and structural
                                  properties of bacteriostatic
                                  sulfonamides: Theoretical study  . . . . 165--172
                 R. F. W. Bader   Letter to the editor: Quantum mechanics,
                                  or orbitals? . . . . . . . . . . . . . . 173--177

International Journal of Quantum Chemistry
Volume 94, Number 4, 2003

                I. Urdaneta and   
                      J. L. Paz   Algebraic derivation of the
                                  iterative-perturbative method as a
                                  global squeezing and displacement
                                  transformation . . . . . . . . . . . . . 179--188
         M. Alcolea Palafox and   
              V. K. Rastogi and   
                   Lalit Mittal   Benzonitriles: Survey of their
                                  importance and scaling of their
                                  vibrational frequencies  . . . . . . . . 189--204
                  Hongqi Ai and   
                 Yuxiang Bu and   
                        Ping Li   Intramolecular proton transfer induced
                                  by divalent alkali earth metal cation in
                                  the gas state  . . . . . . . . . . . . . 205--214
        R. Cabrera-Trujillo and   
                J. R. Sabin and   
               Y. Öhrn and   
                     E. Deumens   Case for projectile kinetic energy gain
                                  in stopping power studies  . . . . . . . 215--221
                  Mihai V. Putz   Electronic density from structure factor
                                  determination in small deformed crystals 222--231
                 Yang Jiang and   
                     Bo Tan and   
            Zhong-Zhou Chen and   
                   Tong Liu and   
              Ru-Gang Zhong and   
                 Yan-Mei Li and   
       David Jeremy Stewart and   
                Yu-Fen Zhao and   
                Hua-Liang Jiang   Phosphoryl group differentiating $
                                  \alpha $-amino acids from $ \beta $- and
                                  $ \gamma $-amino acids in prebiotic
                                  peptide formation  . . . . . . . . . . . 232--241

International Journal of Quantum Chemistry
Volume 94, Number 5, 2003

              Rajendra Saha and   
        S. P. Bhattacharyya and   
      Christopher D. Taylor and   
                  Yong Zhao and   
              Thomas R. Cundari   Direct solution of the Schrödinger
                                  equation by a parallel genetic
                                  algorithm: Cases of an exactly solvable
                                  2-D interacting oscillator and the
                                  hydrogen atom  . . . . . . . . . . . . . 243--250
                A. Martinez and   
                    P. Otto and   
                       J. Ladik   Coupled-perturbed Hartree--Fock theory
                                  for quasi--one-dimensional periodic
                                  systems: Calculation of static and
                                  dynamic nonlinear optical properties of
                                  model systems  . . . . . . . . . . . . . 251--268
                Qian Shu Li and   
                   Qiao Jin and   
                  Qiong Luo and   
               Au Chin Tang and   
               Jian Kang Yu and   
                Hong Xing Zhang   Structure and stability of B$_6$,
                                  B$_6^+$, and B$_6^-$ clusters  . . . . . 269--278
                Qi Ying Xia and   
               He Ming Xiao and   
                 Xue Hai Ju and   
                  Xue Dong Gong   DFT study on cooperativity in the
                                  interactions of hydrazoic acid clusters  279--286
      Sharon E. Worthington and   
         Adrian E. Roitberg and   
                  Morris Krauss   Kinetic isotope effects in the active
                                  site of \em B. subtilis chorismate
                                  mutase . . . . . . . . . . . . . . . . . 287--292

International Journal of Quantum Chemistry
Volume 94, Number 6, 2003

              Shiliang Ding and   
               Meishan Wang and   
               Dongtai Feng and   
                    Bofu Li and   
                   Jiazhong Sun   Recoupling coefficients of group SO (4)
                                  and their application to linear
                                  tetratomic molecules . . . . . . . . . . 293--301
                   V. Gineityte   Semilocalized approach to investigation
                                  of chemical reactivity . . . . . . . . . 302--316
                Mario Piris and   
                     Peter Otto   One-particle density matrix functional
                                  for correlation in molecular systems . . 317--323
             Josep Maria Bofill   Remarks on the updated Hessian matrix
                                  methods  . . . . . . . . . . . . . . . . 324--332
              Sombat Ketrat and   
               Jumras Limtrakul   Theoretical study of the adsorption of
                                  ethylene on alkali-exchanged zeolites    333--340
              K. W. Sulston and   
              S. G. Davison and   
                  B. L. Burrows   Multisite bond and overlap treatment of
                                  polymer-chain band structure . . . . . . 341--346


International Journal of Quantum Chemistry
Volume 95, Number 1, 2003

            Dennis Bonatsos and   
               B. A. Kotsos and   
              P. P. Raychev and   
                  P. A. Terziev   Molecular spectra from rotationally
                                  invariant Hamiltonians based on the
                                  quantum algebra $ {\rm su}_q $ (2) and
                                  irreducible tensor operators under $
                                  {\rm su}_q $ (2) . . . . . . . . . . . . 1--20
                C. Amovilli and   
             Á. Nagy and   
                    N. H. March   Approximate ansatz for the expansion of
                                  the spherically averaged wave function
                                  in terms of interelectronic separation $
                                  r_{12} $ for the Hookean atom, atomic
                                  ions, and the H$_2$ molecule . . . . . . 21--29
             Qing-Tian Meng and   
             Guang-Hui Yang and   
                      Ke-Li Han   Time-dependent wave packet approach to
                                  Rabi oscillation in strong laser field   30--36
             Cesar Zambrano and   
            Alfredo Sanchez and   
         Luis Miguel Procel and   
                Arvids Stashans   Structural and electronic properties of
                                  PbZr$_x$Ti$_{1 - x}$O$_3$ ($ x = 0.5,
                                  0.375$): A quantum chemical study  . . . 37--43
                 Anil Kumar and   
             Marcus Elstner and   
            Sándor Suhai   SCC-DFTB-D study of intercalating
                                  carcinogens: Benzo(a)pyrene and its
                                  metabolites complexed with the G--C base
                                  pair . . . . . . . . . . . . . . . . . . 44--59

International Journal of Quantum Chemistry
Volume 95, Number 2, 2003

            Yves G. Smeyers and   
           Wagner B. De Almeida   Preface: XI Brazilian Symposium on
                                  Theoretical Chemistry, 18--21 November
                                  2001, Hotel Glória, Caxambu, Minas
                                  Gerais, Brazil . . . . . . . . . . . . . 61--62
                      Anonymous   List of participants . . . . . . . . . . 63--78
Fabrício Da Costa Silva and   
          Luiz A. F. Coelho and   
       Frederico W. Tavares and   
 Márcio J. E. M. Cardoso   Shear viscosity calculated by
                                  perturbation theory and molecular
                                  dynamics for dense fluids  . . . . . . . 79--87
             Sarai S. Souza and   
                    Maria Matos   Finite-cluster approximation for
                                  deep-level impurities in silicon carbide 88--96
              V. C. Viterbo and   
                J. L. Neves and   
                J. P. Braga and   
          R. P. G. Monteiro and   
      W. F. De Magalhães   Inversion of simulated positron
                                  annihilation lifetime spectra by moving
                                  boundary subspaces . . . . . . . . . . . 97--102
              Chao-Ping Liu and   
              J. J. Soares Neto   Numerically generated DVR and generator
                                  coordinate approximation for calculating
                                  rotational energies of H and H$_2$O  . . 103--111
             R. A. Lordeiro and   
     F. F. Guimarães and   
             J. C. Belchior and   
                 R. L. Johnston   Determination of main structural
                                  compositions of nanoalloy clusters of
                                  Cu$_x$Au$_y$ $ (x + y \leq 30)$ using a
                                  genetic algorithm approach . . . . . . . 112--125
       K. M. Honório and   
              A. B. F. Da Silva   An AM1 study on the electron-donating
                                  and electron-accepting character of
                                  biomolecules . . . . . . . . . . . . . . 126--132
                C. N. Alves and   
            O. A. S. Romero and   
              A. B. F. Da Silva   Theoretical study on the stereochemistry
                                  of intramolecular hetero Diels--Alder
                                  cycloaddition reactions of azoalkenes    133--136
             Renato Rosseto and   
     Maria Domingues Vargas and   
                Jordan Del Nero   Theoretical modeling of alkynes  . . . . 137--143
       José M. Pires and   
                    F. E. Jorge   Gaussian basis sets for polyatomic
                                  molecules containing first- and
                                  second-row atoms . . . . . . . . . . . . 144--148
        Washington B. Silva and   
  Eberth de A. Corrêa and   
            Paulo H. Acioli and   
                Ricardo Gargano   Quantum and classical study of
                                  vibrational states of H$_2$$^+$ and
                                  H$_3$$^+$ molecules  . . . . . . . . . . 149--152
   Cleber Da Silva Pinheiro and   
         Geraldo Magela e Silva   Dynamics of polarons and bipolarons with
                                  interchain coupling in conjugated
                                  polymers . . . . . . . . . . . . . . . . 153--158
    Alessandra F. A. Vilela and   
            Ricardo Gargano and   
           Kleber C. Mundim and   
              J. J. Soares Neto   Quasiclassical trajectory calculations
                                  of isotopic reactions Na + XF $
                                  \rightarrow $ NaF + X (X $=$ D, T and M$
                                  \mu $) on two different potential energy
                                  surfaces . . . . . . . . . . . . . . . . 159--163
       Eder Severino Xavier and   
   Hélio Anderson Duarte   Interaction of M\bondSn (M $=$ Ru, Rh,
                                  Pd) dimers with CH$_2$ and CF$_2$: A
                                  density functional study . . . . . . . . 164--176
            Mary C. Salazar and   
         José L. Paz and   
Antonio J. Hernández and   
        Carlos Manzanares I and   
       Eduardo V. Ludeña   Density functional theory test study on
                                  the CO\dottedbondHe dimer  . . . . . . . 177--183
              A. Canal Neto and   
            B. L. Rodrigues and   
                F. E. Jorge and   
             E. V. R. De Castro   Gaussian basis sets for low-lying
                                  excited states of the atoms from He to
                                  Kr . . . . . . . . . . . . . . . . . . . 184--189
             P. R. Librelon and   
                    F. E. Jorge   Highly accurate Gaussian basis sets for
                                  the atoms from H through Xe  . . . . . . 190--193
               Helena Duani and   
     Hélio A. Duarte and   
           Wagner B. De Almeida   Investigation of the quality of standard
                                  sulfur basis sets for molecules using a
                                  new generator coordinate method
                                  approach: Application to 2,2$^\prime
                                  $-bithiophene  . . . . . . . . . . . . . 194--204

International Journal of Quantum Chemistry
Volume 95, Number 3, 2003

           Marina Pelegrini and   
       Orlando Roberto-Neto and   
        Francisco B. C. Machado   MRSDCI study of the two lower-lying
                                  doublet electronic states of the BeB,
                                  MgB, and CaB molecules . . . . . . . . . 205--212
            Jordan Del Nero and   
               Celso P. De Melo   Investigation of the excited states of
                                  resveratrol and related molecules  . . . 213--218
                  F. C. Lavarda   Relation between antioxidant activity
                                  and electronic structure of phenols  . . 219--223
Andre Elvas Pereira Da Silva and   
         Geraldo Magela e Silva   Polyacetylene as a qubit system  . . . . 224--229
          Nei Marçal and   
                  Bernardo Laks   Insulator-to-metal transition on
                                  polyselenophene  . . . . . . . . . . . . 230--236
              Rudolf Kiralj and   
   Márcia M. C. Ferreira   Combined computational and chemometric
                                  study of 1 H-indole-3-acetic acid  . . . 237--251
                    R. Giro and   
            D. S. Galvão   Semiempirical studies of the electronic
                                  structure of polyphenylene sulfide
                                  phenyleneamine . . . . . . . . . . . . . 252--259
                  M.-T. Lee and   
                     I. Iga and   
           L. M. Brescansin and   
                  L. E. Machado   Elastic and rotational excitation cross
                                  sections for electron--nitrous oxide
                                  collisions . . . . . . . . . . . . . . . 260--266
       Teodorico C. Ramalho and   
        Tales L. C. Martins and   
               Luiz Eduardo and   
             Pizarro Borges and   
José Daniel Figueroa-Villar   Influence of nonbonded interactions in
                                  the kinetics of formation of chalcogenol
                                  esters from chalcogenoacetylenes . . . . 267--273
           D. L. Nascimento and   
               A. L. A. Fonseca   Relativistic method to get analytic
                                  solutions for many-body problems:
                                  Application to the H molecule  . . . . . 274--280
          T. M. Rocha Filho and   
        Z. T. Oliveira, Jr. and   
       L. A. C. Malbouisson and   
                 R. Gargano and   
              J. J. Soares Neto   The use of neural networks for fitting
                                  potential energy surfaces: A comparative
                                  case study for the H molecule  . . . . . 281--288
               M. S. Amaral and   
                    M. Loos and   
                      A. S. Ito   A QM/MM hybrid simulation of
                                  5-hydroxytryptophan in solution  . . . . 289--294
Maria Cristina Andreazza Costa and   
Lauro Euclides Soares Barata and   
     Bartira Rossi-Bergmann and   
                  Yuji Takahata   Pattern recognition and neural networks
                                  applied to structure--activity
                                  relationships of neolignans tested
                                  against Leishmania amazonensis using
                                  quantum chemical and topological
                                  descriptors  . . . . . . . . . . . . . . 295--302
         Eduardo F. Laschuk and   
   Márcio M. Martins and   
            Stefano Evangelisti   Ab initio potentials for weakly
                                  interacting systems: Homonuclear rare
                                  gas dimers . . . . . . . . . . . . . . . 303--312
      Luciano Emerich Faria and   
       Claudio Luis Donnici and   
Júlio César Dias Lopes   Conformational analysis and electronic
                                  interactions of 2-thiosubstituted
                                  cyclohexanones by semiempirical method
                                  PM3  . . . . . . . . . . . . . . . . . . 313--321
José Walkimar De M.Carneiro and   
            Jacques F. Dias and   
José Glauco R. Tostes and   
             Peter R. Seidl and   
                Carlton A. Taft   Hyperconjugation effects of hydroxyl and
                                  amine groups on chemical shifts of
                                  neighboring carbon nuclei  . . . . . . . 322--328
            Silvete Guerini and   
                  Paulo Piquini   Structural, electronic, and vibrational
                                  properties of B$_x$N$_y$ $ (x + y = 6)$
                                  clusters . . . . . . . . . . . . . . . . 329--335
                  Carlile Lavor   A deterministic approach for global
                                  minimization of molecular potential
                                  energy functions . . . . . . . . . . . . 336--343

International Journal of Quantum Chemistry
Volume 95, Number 4--5, 2003

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 345--345
                      Anonymous   List of participants . . . . . . . . . . 346--364
              James W. King and   
              Stephen P. Molnar   Electronic and charge aspects of
                                  potential endocrine disruptors:
                                  Applications to pharmacological
                                  clustering . . . . . . . . . . . . . . . 365--371
              Yasuhito Ohta and   
                  Koji Ohta and   
               Kenichi Kinugawa   Unified quantum molecular dynamics
                                  method based on centroid molecular
                                  dynamics and semiempirical molecular
                                  orbital theory . . . . . . . . . . . . . 372--379
         Jonathan Carl Boettger   Spin-polarized fully relativistic linear
                                  combinations of Gaussian-type orbitals
                                  calculations for \em fcc plutonium . . . 380--386
               Xiao-Yin Pan and   
                   Viraht Sahni   Corollary to the Hohenberg--Kohn theorem 387--393
                X.-G. Zhang and   
             P. S. Krsti\'c and   
                   W. H. Butler   Generalized tight-binding approach for
                                  molecular electronics modeling . . . . . 394--403
              Werner Kutzelnigg   $n$-Electron problem and its formulation
                                  in terms of $k$-particle density
                                  cumulants  . . . . . . . . . . . . . . . 404--423
                      B. Weiner   A novel method for generating
                                  approximate wavefunctions  . . . . . . . 424--441
                James D. Talman   Optimization of numerical orbitals in
                                  molecular MO-LCAO calculations . . . . . 442--450
              Anirban Misra and   
                D. J. Klein and   
            Sambhu N. Datta and   
                    N. H. March   Internal energy and magnetic moment of
                                  three-dimensional ferromagnets . . . . . 451--454
                    Jian Wu and   
              T. G. Schmalz and   
                    D. J. Klein   Semiempirical valence-bond resonance
                                  energies for alternant conjugated
                                  hydrocarbons containing four-membered
                                  rings  . . . . . . . . . . . . . . . . . 455--460
           Masayoshi Nakano and   
              Kizashi Yamaguchi   Monte Carlo Wave Function (MCWF)
                                  approach to dissipative quantum systems
                                  interacting with a single-mode quantized
                                  field  . . . . . . . . . . . . . . . . . 461--471
          Masahiro Takahata and   
           Masayoshi Nakano and   
              Satoru Yamada and   
              Kizashi Yamaguchi   One- and two-exciton migration dynamics
                                  of a dendritic molecular aggregate . . . 472--478
          Michael C. Hutter and   
                 Volkhard Helms   Mechanism of phosphoryl transfer in
                                  kinases investigated by semiempirical
                                  calculations . . . . . . . . . . . . . . 479--486
                 J. J. Rehr and   
                A. L. Ankudinov   Time-dependent density functional theory
                                  calculations of X-ray absorption . . . . 487--492
                  P. Lambin and   
          G. I. Márk and   
                 V. Meunier and   
              L. P. Biró   Computation of STM images of carbon
                                  nanotubes  . . . . . . . . . . . . . . . 493--503
                   L. E. Porter   Further observations of projectile-$z$
                                  dependence in target parameters of
                                  modified Bethe--Bloch theory . . . . . . 504--511
                S. Yamanaka and   
                  R. Takeda and   
                T. Kawakami and   
                  S. Nakano and   
                  D. Yamaki and   
                  S. Yamada and   
                  K. Nakata and   
                  T. Sakuma and   
                  T. Takada and   
                   K. Yamaguchi   Spin correlation functions by
                                  generalized spin orbital density
                                  functional and multireference approaches 512--520
            Eric R. Bittner and   
           Stoyan Karabunarliev   Energy relaxation dynamics and universal
                                  scaling laws in organic light-emitting
                                  diodes . . . . . . . . . . . . . . . . . 521--531
              Hiroshi Isobe and   
           Shusuke Yamanaka and   
              Kizashi Yamaguchi   Utility of chemical indices for
                                  transition structures of pericyclic
                                  reactions: Case study of the cope
                                  rearrangement  . . . . . . . . . . . . . 532--545
        Frederik Claeyssens and   
             Josep M. Oliva and   
                Paul W. May and   
                  Neil L. Allan   Binary phosphorus--carbon compounds: The
                                  series P$_4$C$_{3 + 8n}$ . . . . . . . . 546--553
                 Minaru Tei and   
              Yoichi Mizuno and   
          Yoshinori Manmoto and   
              Ryuichi Sawae and   
               Kenichi Takarabe   Study of decoherence in a NMR quantum
                                  computer using tetrafluoropyridine . . . 554--557
              Ryuichi Sawae and   
              Toshio Sakata and   
                 Minaru Tei and   
           Kenichi Takarabe and   
              Yoshinori Manmoto   Gray code and the initialization problem
                                  of NMR quantum computers . . . . . . . . 558--560
              Seong-Gon Kim and   
                 Sungho Kim and   
                   Jun Shen and   
                B. Z. Nosho and   
                S. C. Erwin and   
                  L. J. Whitman   Interface structures of III--V
                                  semiconductor heterostructures . . . . . 561--571
            Valdemir Ludwig and   
            Kaline Coutinho and   
       Antonio Carlos Borin and   
                  Sylvio Canuto   Electronic polarization of
                                  1H-benzotriazole in water: Ground and
                                  first excited-state dipole moments . . . 572--579
                   John D. Head   Inclusion of Rydberg orbitals in
                                  semiempirical calculations on excited
                                  states?  . . . . . . . . . . . . . . . . 580--592
                    J. V. Ortiz   Quasiparticle approximations and
                                  electron propagator theory . . . . . . . 593--599
                    D. J. Klein   Quasilocal defects in regular planar
                                  networks: Categorization for molecular
                                  cones  . . . . . . . . . . . . . . . . . 600--616
                 Yingbin Ge and   
                   John D. Head   Global optimization of Si$_x$H$_y$ at
                                  the ab initio level via an iteratively
                                  parametrized semiempirical method  . . . 617--626
      V. Renugopalakrishnan and   
              A. Strzelczyk and   
                 Pingzou Li and   
           A. A. Mokhnatyuk and   
        Sachin H. Gursahani and   
            Mahesh Nagaraju and   
             M. Prabhakaran and   
               H. Arjomandi and   
                 Shoba L. Lakka   Retroengineering bacteriorhodopsins:
                                  Design of smart proteins by
                                  bionanotechnology  . . . . . . . . . . . 627--631
                   Ping Jin and   
                Tore Brinck and   
             Jane S. Murray and   
                 Peter Politzer   Computational prediction of relative
                                  group polarizabilities . . . . . . . . . 632--637
            Rafa\l Podeszwa and   
             Rodney J. Bartlett   Crystal orbital study of polycarbonyl    638--642
              Anirban Hazra and   
                 Marcel Nooijen   Derivation and efficient implementation
                                  of a recursion formula to calculate
                                  harmonic Franck--Condon factors for
                                  polyatomic molecules . . . . . . . . . . 643--657

International Journal of Quantum Chemistry
Volume 95, Number 6, 2003

         Michael P. Barnett and   
                 James Harrison   Leland Cullen Allen  . . . . . . . . . . 659--662
                      Anonymous   Leland Cullen Allen: Bibliography and
                                  theses . . . . . . . . . . . . . . . . . 663--677
                 Arthur M. Lesk   From electrons to proteins and back
                                  again  . . . . . . . . . . . . . . . . . 678--682
                    A. Rauk and   
                D. A. Armstrong   Potential energy barriers for
                                  dissociative attachment to HF.HF and
                                  HCl.HCl: Ab initio study . . . . . . . . 683--696
        Dorothy J. Gearhart and   
          James F. Harrison and   
           Katharine L. C. Hunt   Molecular quadrupole moments of HCCH,
                                  FCCF, and ClCCCl . . . . . . . . . . . . 697--705
         Shannon M. Gaffney and   
         Joseph F. Capitani and   
             Lyana Castaldo and   
                  Abhijit Mitra   Critical distance model for the energy
                                  of activation of the Bergman cyclization
                                  of enediynes . . . . . . . . . . . . . . 706--712
           Carol A. Deakyne and   
                      Le Li and   
               Wencui Zheng and   
                   Danyu Xu and   
                Joel F. Liebman   Regularities in the bond dissociation
                                  enthalpies of molecules of types AB and
                                  BAB: Energetics of 10- and 16-valence
                                  electron ions of groups 13, 15, and 16   713--718
           Ann Schmiedekamp and   
        Mendel Schmiedekamp and   
                  K. P. R. Nair   Rotational barriers of methyl
                                  fluorosulfonate and chlorosulfonate:
                                  Comparison between computational methods
                                  and experiment . . . . . . . . . . . . . 719--730
                 Qianshu Li and   
           Shunfeng Lü and   
                Yaoming Xie and   
        Paul V. R. Schleyer and   
          Henry F. Schaefer III   Molecular structures, thermochemistry,
                                  and electron affinities for the
                                  dichlorine oxides: Cl$_2$O$_n$ /Cl$_2$O
                                  $ (n = 1 {\rm - -}4)$  . . . . . . . . . 731--757
                  J. L. Whitten   Localized orbital interactions:
                                  $d$-electron exchange and correlation    758--767
                 Marcel Nooijen   First-principles simulation of the UV
                                  absorption spectrum of ketene  . . . . . 768--783
           Madhavi Mahavadi and   
            Diana N. Zeiger and   
               Dahlia Naqib and   
        Maria Victoria Roux and   
             Rafael Notario and   
                Joel F. Liebman   The strain energy of
                                  perchlorocyclopropane is small: It might
                                  even be negative. A density functional
                                  theory study of perhalocycloalkanes  . . 784--790
             Michael P. Barnett   Molecular integrals and information
                                  processing . . . . . . . . . . . . . . . 791--805
            Pamela R. Seida and   
          Jeanne W. Bundens and   
             Michelle M. Francl   Ab initio MO study of the symmetrical
                                  and asymmetrical isomers of bridging
                                  alkynylaluminum and alkynylberyllium
                                  dimers . . . . . . . . . . . . . . . . . 806--809
     Eluvathingal D. Jemmis and   
      Pattiyil Parameswaran and   
                Anakuthil Anoop   Effect of metal complexation on ring
                                  opening of bowl-shaped hydrocarbons:
                                  Theoretical study  . . . . . . . . . . . 810--815
                   R. K. Nesbet   Nonlocal potentials in
                                  independent-electron models  . . . . . . 816--820
                Manu Sharma and   
                  Yudong Wu and   
                    Roberto Car   Ab initio molecular dynamics with
                                  maximally localized Wannier functions    821--829
                Gwon Hee Ko and   
                William H. Fink   Determination of the crystalline
                                  structure of nonlinear molecules in a
                                  combined quantum chemical and classic
                                  lattice potential description  . . . . . 830--836
            Norman C. Craig and   
               Peter Groner and   
           Donald C. McKean and   
            Michael J. Tubergen   Equilibrium structures for the cis and
                                  trans isomers of 1,2-difluoroethylene
                                  and the cis,trans isomer of
                                  1,4-difluorobutadiene  . . . . . . . . . 837--852
                     X. Chi and   
                M. E. Itkis and   
                 F. S. Tham and   
               R. T. Oakley and   
               A. W. Cordes and   
                   R. C. Haddon   Synthesis, structure, and physical
                                  properties of a new phenalenyl-based
                                  neutral radical crystal: Correlation
                                  between structure and transport
                                  properties in carbon-based molecular
                                  conductors . . . . . . . . . . . . . . . 853--865
           Sachchida N. Rai and   
     Heinz-Peter Liebermann and   
          Robert J. Buenker and   
                   Mineo Kimura   Ab initio CI calculations of the
                                  potential curves and nonadiabatic
                                  coupling matrix elements for collisions
                                  of protons with the ethylene molecule    866--876
              Paul W. Ayers and   
                 Robert G. Parr   Sufficient condition for monotonic
                                  electron density decay in many-electron
                                  systems  . . . . . . . . . . . . . . . . 877--881
            Marko Schreiber and   
                    Volker Buss   Origin of the bathochromic shift in the
                                  early photointermediates of the
                                  rhodopsin visual cycle: A CASSCF/CASPT2
                                  study  . . . . . . . . . . . . . . . . . 882--889


International Journal of Quantum Chemistry
Volume 96, Number 1, 2004

     Stephen C. Peterangelo and   
                Paul G. Seybold   Synergistic interactions among QSAR
                                  descriptors  . . . . . . . . . . . . . . 1--9
             Daisuke Yamaki and   
            Tadafumi Ohsaku and   
               Hidemi Nagao and   
              Kizashi Yamaguchi   Formulation of unrestricted and
                                  restricted Hartree--Fock--Bogoliubov
                                  equations  . . . . . . . . . . . . . . . 10--16
        Virasak Dungsrikaew and   
           Jumras Limtrakul and   
          Kersti Hermansson and   
                 Michael Probst   Comparison of methods for point-charge
                                  representation of electrostatic fields   17--22
          B. Schiòtt and   
               J. Overgaard and   
               F. K. Larsen and   
                  B. B. Iversen   Testing theory beyond molecular
                                  structure: Electron density
                                  distributions of complex molecules . . . 23--31
               Yasuteru Shigeta   Hybrid QM/MM studies on energetics of
                                  malonaldehyde in condensed phase . . . . 32--41
                Sambhu N. Datta   Transformed Dirac equation for the
                                  hydrogen atom, comparison with previous
                                  approaches in momentum space, and the
                                  anomalous Zeeman effect in momentum
                                  representation . . . . . . . . . . . . . 42--55
          Pancracio Palting and   
     Jorge Ricardo Letelier and   
                  Ying Nan Chiu   Geminal approach to vibronic models of
                                  superconductivity in crystals. I. The
                                  Jahn--Teller effect  . . . . . . . . . . 56--68
                    A. Rauk and   
                D. A. Armstrong   Erratum: Potential energy barriers for
                                  dissociative attachment to HF.HF and
                                  HCl.HCl: An ab initio study  . . . . . . 69--69

International Journal of Quantum Chemistry
Volume 96, Number 2, 2004

   Andrei L. Tchougréeff   Introduction . . . . . . . . . . . . . . 71--72
     Parvaz K. Berzigiyarov and   
        Valentine A. Zayets and   
           Ilya Y. Ginzburg and   
        Vladimir F. Razumov and   
                 Elena F. Sheka   NANOVIBR: Parallel codes for
                                  semiempirical quantum chemical and
                                  harmonic vibration large-scale
                                  calculations . . . . . . . . . . . . . . 73--79
          Natalia S. Panina and   
       Alexander N. Beljaev and   
       Svetlana A. Simanova and   
               Mario Calligaris   DFT study of the role of intermolecular
                                  interactions in the formation of stable
                                  halogeno-- and ammineaqua-- platinum(II)
                                  coordination compounds . . . . . . . . . 80--88
            Richard Dronskowski   Itinerant ferromagnetism and
                                  antiferromagnetism from the perspective
                                  of chemical bonding  . . . . . . . . . . 89--94
            R. A. Evarestov and   
              V. P. Smirnov and   
                   D. E. Usvyat   Chemical bonding in crystalline silver
                                  halides: Wannier-type atomic functions
                                  approach . . . . . . . . . . . . . . . . 95--105
            R. A. Evarestov and   
             V. E. Stefanov and   
              V. A. Karasev and   
                  A. V. Bandura   Quantum chemical calculation of
                                  crystalline model of biomembrane . . . . 106--115
           V. I. Baranovski and   
                 O. O. Lubimova   Excited states of transition metal
                                  compounds: Quantum chemistry of
                                  relaxation effects . . . . . . . . . . . 116--122
             Y. B. Vysotsky and   
                V. S. Bryantsev   Calculation of thermochemical properties
                                  of conjugated radicals . . . . . . . . . 123--135
              E. I. Yuryeva and   
               A. L. Ivanovskii   Investigation of interatomic bonding in
                                  3C-SiC:M by nonempirical quantum
                                  chemistry methods  . . . . . . . . . . . 136--141
              N. G. Lebedev and   
         I. V. Zaporotskova and   
          L. A. Chernozatonskii   Fluorination of carbon nanotubes:
                                  Quantum chemical investigation within
                                  MNDO approximation . . . . . . . . . . . 142--148
         I. V. Zaporotskova and   
              N. G. Lebedev and   
          L. A. Chernozatonskii   Single and regular hydrogenation and
                                  oxidation of carbon nanotubes: MNDO
                                  calculations . . . . . . . . . . . . . . 149--154
              N. G. Lebedev and   
           I. V. Ponomareva and   
          L. A. Chernozatonskii   Orbital-stoichiometric cluster model of
                                  carbon nanotube generation on quantum
                                  dots of diamond surface  . . . . . . . . 155--166
            Maris E. Changa and   
       Andrei V. Scherbinin and   
           Vladimir I. Pupyshev   Spectra of one-electron atom in a
                                  spherical cavity . . . . . . . . . . . . 167--174
   A. L. Tchougréeff and   
                A. M. Tokmachev   Deductive molecular mechanics of $ s p^3
                                  $ carbon atom  . . . . . . . . . . . . . 175--184

International Journal of Quantum Chemistry
Volume 96, Number 3, 2004

       Vladimir I. Pupyshev and   
            Alexandr Y. Ermilov   Bound states of multipoles . . . . . . . 185--192
          Eugeniy K. Dolgov and   
            Vadim A. Bataev and   
                Igor A. Godunov   Structure of the nitrosomethane molecule
                                  (CH$_3$NO) in the ground electronic
                                  state: Testing of ab initio methods for
                                  the description of potential energy
                                  surface  . . . . . . . . . . . . . . . . 193--201
            Arthur Izmailov and   
      Andréi Zaitsevskii   Multireference many-body perturbation
                                  theory calculations on negative ions
                                  with small electron detachment energies  202--209
                I. S. Irgibaeva   Determination of the parameters of
                                  multidimension vibration Hamiltonian of
                                  CH$_3$NH$_2$ from quantum chemical data  210--218
              K. B. Egorova and   
              K. V. Shaitan and   
                  A. Y. Ermilov   Molecular dynamics of strained retinal
                                  in various electronic states . . . . . . 219--225
              V. A. Morozov and   
               Y. M. Dubina and   
                 P. P. Shorygin   Mixed quantum--classic intramolecular
                                  dynamics at light transformation by
                                  molecules  . . . . . . . . . . . . . . . 226--233
                A. Yu. Zakharov   Intermolecular forces and random fields:
                                  Mutual renormalizations in classical
                                  statistical mechanics  . . . . . . . . . 234--238
              V. V. Belavin and   
            L. G. Bulusheva and   
                  A. V. Okotrub   Modifications to the electronic
                                  structure of carbon nanotubes with
                                  symmetric and random vacancies . . . . . 239--246
                S. P. Dolin and   
                A. A. Levin and   
          T. Yu. Mikhailova and   
                M. V. Solin and   
             N. S. Strokach and   
                N. I. Kirillova   Quantum chemistry application to
                                  H-bonded ferroelectrics via mean field
                                  theory involving proton correlation  . . 247--254
            I. V. Abarenkov and   
                  K. V. Smelkov   Adiabatic potential analysis for some
                                  carbon-containing molecules  . . . . . . 255--262
            I. V. Abarenkov and   
                 I. M. Antonova   Chemical bond modeling with the
                                  energy-driven orbital localization . . . 263--272
               Alain Bouchy and   
             Daniel Rinaldi and   
              Jean-Louis Rivail   Solvent effect on intramolecular
                                  hydrogen bonds in push--pull conjugated
                                  molecules  . . . . . . . . . . . . . . . 273--281
            R. A. Evarestov and   
                  A. V. Bandura   Hartree--Fock calculations of electronic
                                  structure of (110)-surface of rutile
                                  TiO$_2$: Comparison of single (2D) and
                                  periodic (3D) slab models  . . . . . . . 282--291

International Journal of Quantum Chemistry
Volume 96, Number 4, 2004

              Jerzy Leszczynski   Preface  . . . . . . . . . . . . . . . . 293--293
           Brian W. Hopkins and   
           Gregory S. Tschumper   Extending the ONIOM integrated MO/MO
                                  approach to hydrogen bonding in biologic
                                  systems: Serine--water and
                                  threonine--water dimers  . . . . . . . . 294--302
                  F. Ruette and   
          M. Sánchez and   
                 C. Mendoza and   
              A. Sierraalta and   
               G. Martorell and   
             C. González   Calculation of one-center integrals in
                                  parametric methods using simulated
                                  annealing and simplex methods  . . . . . 303--311
         Victor E. Bazterra and   
           Marta B. Ferraro and   
               Julio C. Facelli   Modified genetic algorithm to model
                                  crystal structures: III. Determination
                                  of crystal structures allowing
                                  simultaneous molecular geometry
                                  relaxation . . . . . . . . . . . . . . . 312--320
                  F. Ruette and   
          M. Sánchez and   
               G. Martorell and   
         C. González and   
             R. Añez and   
              A. Sierraalta and   
           L. Rincón and   
                     C. Mendoza   CATIVIC: Parametric quantum chemistry
                                  package for catalytic reactions: I . . . 321--332
                  Amar Saal and   
               Ourida Ouamerali   Vibrational and electronic contributions
                                  to the polarizability and first
                                  hyperpolarizability of monosubstituted
                                  acetylene: Theoretical study . . . . . . 333--342
     Nurbosyn U. Zhanpeisov and   
            Kazuhiko Mizuno and   
              Masakazu Anpo and   
              Jerzy Leszczynski   C$_1$ C$_2$ bond cleavage in
                                  vinylidenecyclopropanes: Theoretical
                                  density functional theory study  . . . . 343--348
     Nurbosyn U. Zhanpeisov and   
            Yukiya Kanazawa and   
           Hiromi Yamashita and   
                  Masakazu Anpo   Intrinsic band gap shift in Ti
                                  silicalites modified by V ion
                                  implantation: Ab initio and density
                                  functional theory study  . . . . . . . . 349--354
   Piotr M. Dro\.zd\.zewski and   
                 Ewa Kordon and   
                Szczepan Roszak   Studies of metal isotope and deuteration
                                  effects in vibrational spectra of
                                  palladium(II) complex with histamine . . 355--364
                     Hua Xu and   
      J. S. J. Van Deventer and   
            Szczepan Roszak and   
              Jerzy Leszczynski   Ab initio study of dissolution reactions
                                  of five-membered aluminosilicate
                                  framework rings  . . . . . . . . . . . . 365--373
                  Ming-Ju Huang   Ab initio studies of tamoxifen and
                                  related compounds  . . . . . . . . . . . 374--379
              Leticia Feria and   
            Carlos Gonzalez and   
                  Miguel Castro   Theoretical study of the energetic and
                                  possible intermediates of the
                                  CH$_3$CH$_2$O$_2$ self-reaction  . . . . 380--393
                   Ping Jin and   
             Jane S. Murray and   
                 Peter Politzer   Local ionization energy and local
                                  polarizability . . . . . . . . . . . . . 394--401
               E. A. Salter and   
              A. Wierzbicki and   
                   G. Sperl and   
                 W. J. Thompson   Homology models of the catalytic sites
                                  of phosphodiesterase 5A and 10A and
                                  molecular docking of selective apoptotic
                                  antineoplastic drugs (SAANDs)  . . . . . 402--410
            Steven R. Davis and   
              Changyong Qin and   
                  Zhendong Zhao   MCSCF study of the thermal isomerization
                                  of tricyclo[2.1.0.0$^{2, 5}$] pentane to
                                  1,3-cyclopentadiene  . . . . . . . . . . 411--415
              Chuanyun Xiao and   
           Jessica Blundell and   
            Frank Hagelberg and   
         William A. Lester, Jr.   Silicon clusters doped with an yttrium
                                  metal atom impurity  . . . . . . . . . . 416--425
                  Ming-Ju Huang   Theoretical study of the hydrophobic
                                  character of the dimerization of
                                  dexanabinol  . . . . . . . . . . . . . . 426--431
              Changyong Qin and   
                Steven R. Davis   Conformational conversion of the boat
                                  and chair structures of
                                  bicyclo[3.2.0]hept-6-ene . . . . . . . . 432--435
                 Ilya Yanov and   
              Jerzy Leszczynski   Electron transport throughout the DNA
                                  base pair  . . . . . . . . . . . . . . . 436--442
           Fillmore Freeman and   
                     Chansa Cha   Computational study of the
                                  conformational interconversion of
                                  5,5-dimethyl-1,2,3-trithiacyclohexane
                                  (5,5-dimethyl-1,2,3-trithiane) . . . . . 443--455

International Journal of Quantum Chemistry
Volume 96, Number 5, 2004

              Nobuhiko Kato and   
               Hidemi Nagao and   
          Kiyoshi Nishikawa and   
           Kazume Nishidate and   
                  Kazunaka Endo   Possibility of superconductivity in
                                  intercalation compound related to
                                  MgB$_2$  . . . . . . . . . . . . . . . . 457--462
                  R. Takeda and   
                S. Yamanaka and   
                   K. Yamaguchi   Approximate on-top pair density into
                                  one-body functions for CAS-DFT . . . . . 463--473
              A. V. Luzanov and   
                  O. V. Prezhdo   Weyl representation of the permutation
                                  operators and exchange interaction . . . 474--482
           Carlos Quintanar and   
            Reyna Caballero and   
         Andreas M. Köster   Long-range interactions in embedded
                                  ionic cluster calculations . . . . . . . 483--491
            S. Mukhopadhyay and   
               K. Bhattacharyya   Error in an approximate wave function
                                  and an error minimization scheme . . . . 492--500
                    Y. Wang and   
                   R. Ahuja and   
                   B. Johansson   Mean-field potential approach to the
                                  quasiharmonic theory of solids . . . . . 501--506
                 A. A. Kiselyov   Semiclassic approach within the He atom
                                  sphere model . . . . . . . . . . . . . . 507--511
          Lawrence J. Dunne and   
                John N. Murrell   Simple wavefunctions for dipositronium
                                  and the relationship between this
                                  species and the hydrogen molecule  . . . 512--517

International Journal of Quantum Chemistry
Volume 96, Number 6, 2004

               Antonio Lagan\`a   Introduction . . . . . . . . . . . . . . 519--519
                      Anonymous   List of participants . . . . . . . . . . 520--529
                  R. Trobec and   
                 M. \vSterk and   
              M. Praprotnik and   
                 D. Jane\vzi\vc   Parallel programming library for
                                  molecular dynamics simulations . . . . . 530--536
          Matthew P. Hodges and   
         Elena Bichoutskaia and   
          Akyl S. Tulegenov and   
            Richard J. Wheatley   Extrapolation methods and scaled
                                  perturbation theory for determining
                                  intermolecular potential energy surfaces 537--546
            N. Faginas Lago and   
                A. Lagan\`a and   
                   A. Riganelli   Quantum vs. semiclassic initial value
                                  representation probabilities for
                                  nonreactive systems  . . . . . . . . . . 547--553
                  Franci Merzel   Molecular electronic structure problem
                                  solved by numerical one-electron Green's
                                  functions  . . . . . . . . . . . . . . . 554--561
         Dimitris Skouteris and   
           Antonio Lagan\`a and   
         Gabriella Capecchi and   
            Hans-Joachim Werner   Wave packet calculations for the Cl +
                                  H$_2$ reaction . . . . . . . . . . . . . 562--567
          V. Van Speybroeck and   
               K. Hemelsoet and   
               M. Waroquier and   
                    G. B. Marin   Reactivity and aromaticity of
                                  polyaromatics in radical cyclization
                                  reactions  . . . . . . . . . . . . . . . 568--576
             Mark E. Casida and   
          Tomasz A. Weso\lowski   Generalization of the Kohn--Sham
                                  equations with constrained electron
                                  density formalism and its time-dependent
                                  response theory formulation  . . . . . . 577--588
          Eugeniy K. Dolgov and   
            Vadim A. Bataev and   
       Vladimir I. Pupyshev and   
                Igor A. Godunov   Ab initio description of the structure
                                  and dynamics of the nitrosomethane
                                  molecule in the first excited singlet
                                  and triplet electronic states  . . . . . 589--597
            Stefano Evangelisti   Possibility of a pressure-induced 2N$_2$
                                  $ \rightarrow $ N$_4$ reaction . . . . . 598--606
                     Kim Bolton   Semiempirical QM/MM method for studying
                                  HCl adsorption on ice  . . . . . . . . . 607--614
              Pilar Redondo and   
          Carmen Barrientos and   
                  Antonio Largo   Theoretical study of the structures and
                                  stabilities of AlC$_n$, AlC, and AlC $
                                  (n = 1 {\rm - -}7)$ monocyclic clusters  615--626


International Journal of Quantum Chemistry
Volume 97, Number 1, 2004

                       O. Tapia   Generalized electronic diabatic scheme:
                                  Diagonalizing the electronic Hamiltonian
                                  for artificial molecular systems. How do
                                  molecular meccanos move? . . . . . . . . 637--650
                      M. Kohout   A measure of electron localizability . . 651--658
              Weiying Zheng and   
                   Lung-An Ying   Finite-element calculations for the
                                  helium atom  . . . . . . . . . . . . . . 659--669
                Henk Fidder and   
                       O. Tapia   The quantum measurement problem  . . . . 670--678
           Lioudmila Fomina and   
              Abraham Reyes and   
        Patricia Guadarrama and   
                 Serguei Fomine   Oniom (MP2:PM3) study of C$_{60}$--water
                                  complex  . . . . . . . . . . . . . . . . 679--687
            J. Pitarch-Ruiz and   
             S. Evangelisti and   
                      D. Maynau   Localized molecular orbitals for excited
                                  states of polyenals, polyendials, and
                                  polyenones . . . . . . . . . . . . . . . 688--699
                    Y. Wang and   
                   R. Ahuja and   
                   B. Johansson   Erratum: Mean-field potential approach
                                  to the quasiharmonic theory of solids    700--700

International Journal of Quantum Chemistry
Volume 97, Number 2, 2004

                      Vikas and   
                      B. M. Deb   Ground-state electronic energies and
                                  densities of atomic systems in strong
                                  magnetic fields through a time-dependent
                                  hydrodynamical equation  . . . . . . . . 701--712
         Vladimir A. Basiuk and   
               Kensei Kobayashi   Formation of interstellar vinyl alcohol
                                  via simple radical processes:
                                  Theoretical study  . . . . . . . . . . . 713--718
              Guanghui Yang and   
              Qingtian Meng and   
                  Xin Zhang and   
                       Keli Han   Theoretical study on the formation
                                  mechanism of iso-CH$_2$I-Cl  . . . . . . 719--724
                Yishan Chen and   
                        Song Ye   Photochemical reaction mechanism of
                                  cyclobutanone: CASSCF study  . . . . . . 725--735
              Jyh Shing Lin and   
                  Lien-Feng Lee   Density functional study of XH$_4$ (X
                                  $=$ Si and Ge) reactivity upon
                                  dissociative adsorption onto the Si(100)
                                  surface  . . . . . . . . . . . . . . . . 736--746
                E. Nikitina and   
                 V. Sulimov and   
                  V. Zayets and   
                    N. Zaitseva   Semiempirical calculations of binding
                                  enthalpy for protein--ligand complexes   747--763

International Journal of Quantum Chemistry
Volume 97, Number 3, 2004

            Shigeru Arimoto and   
           Mark Spivakovsky and   
                Hiromu Ohno and   
               Peter Zizler and   
            Rob A. Zuidwijk and   
            Keith F. Taylor and   
               Tokio Yamabe and   
                  Paul G. Mezey   Structural analysis of certain linear
                                  operators representing chemical network
                                  systems via the existence and uniqueness
                                  theorems of spectral resolution VII  . . 765--775
                Diego R. Alcoba   Unitarily invariant decomposition of
                                  arbitrary Hermitian matrices of physical
                                  interest . . . . . . . . . . . . . . . . 776--783
                   S. Olszewski   Combinatorical analysis of the
                                  Rayleigh--Schrödinger perturbation theory
                                  based on a circular scale of time  . . . 784--801
                   Siwei Bi and   
                    Chengbu Liu   Theoretical study of magnetic coupling
                                  interaction in terephthalato-bridged
                                  Ni(II) binuclear systems . . . . . . . . 802--807
                      Henk Buck   Critical evaluation of the bond order
                                  concept with application to thermal
                                  hydrogen shifts  . . . . . . . . . . . . 808--814
          J. F. Rivas-Silva and   
          A. Flores-Riveros and   
      J. S. Durand-Niconoff and   
                      N. Aquino   Ab initio analysis of some fluoride and
                                  oxide structures doped with Pr and Yb    815--825

International Journal of Quantum Chemistry
Volume 97, Number 4, 2004

                Mario Piris and   
           Alberto Martinez and   
                     Peter Otto   Natural orbital functional approach:
                                  Calculation of dielectric properties in
                                  molecules  . . . . . . . . . . . . . . . 827--831
                Jan Budzi\'nski   Evaluation of two-center, three- and
                                  four-electron integrals over Slater-type
                                  orbitals in elliptical coordinates . . . 832--843
             L. Chaos-Cador and   
                     E. Ley-Koo   Common generating functions of complete
                                  harmonic oscillator wave functions and
                                  transformation brackets in $D$
                                  dimensions . . . . . . . . . . . . . . . 844--853
Ramón Martínez and   
               Felipe Brito and   
         Mary Lorena Araujo and   
            Fernando Ruette and   
       Aníbal Sierraalta   Theoretical study of beryllium (II)
                                  complexes using CATIVIC: New parametric
                                  method . . . . . . . . . . . . . . . . . 854--864
                  Aiping Fu and   
                 Dongmei Du and   
                   Zhengyu Zhou   Study of the formamide--methanol dimer
                                  with ab initio and density functional
                                  theory methods . . . . . . . . . . . . . 865--875
              Zhen-Yi Jiang and   
               Xiao-Hong Xu and   
                Hai-Shun Wu and   
             Fu-Qiang Zhang and   
                    Zhi-Hao Jin   First principles study of the structure,
                                  electronic state, and stability of
                                  C$_m$N$_2$ clusters  . . . . . . . . . . 876--882
                   M. Villa and   
                 L. Bounaim and   
                 N. Smeyers and   
               M. L. Senent and   
                A. Ezamarty and   
                  Y. G. Smeyers   Ab initio structural study of some
                                  substituted ibuprofen derivatives as
                                  possible anti-inflammatory agents  . . . 883--888
                    Anders Lund   Book Review  . . . . . . . . . . . . . . 889--889

International Journal of Quantum Chemistry
Volume 97, Number 5, 2004

              Yasuhito Ohta and   
                    J. Maki and   
               Hidemi Nagao and   
              Kiyoshi Nishikawa   Ionization process of the hydrogen atom
                                  in intense laser fields:
                                  Non--Born--Oppenheimer 1D model
                                  calculations . . . . . . . . . . . . . . 891--895
                  B. Weiner and   
                    J. V. Ortiz   Construction of unique canonical
                                  coefficients for antisymmeterized
                                  geminal power states . . . . . . . . . . 896--907
                Frank E. Harris   Expansion(s) of $ r_{12}^{-2} $  . . . . 908--913
                Aparna Saha and   
                  Pranab Sarkar   Tunneling through a fluctuating barrier
                                  in the presence of a periodically
                                  driving field  . . . . . . . . . . . . . 914--921
           Tatjana Alferova and   
                   Nils Elander   Role of resonances in building collision
                                  cross-sections: Mittag-Leffler-based
                                  study  . . . . . . . . . . . . . . . . . 922--932
              Li Ping Cheng and   
                      Se Li and   
                    Qian Shu Li   Polynitrogen clusters containing
                                  five-membered rings  . . . . . . . . . . 933--943
      Patricia M. A. Farias and   
               Ricardo L. Longo   Quantum interference effects in the
                                  Br$_2$ electronic predissociation:
                                  Dependence upon the molecular properties 944--948
           R. C. T. Ghiotto and   
              F. C. Lavarda and   
              F. J. B. Ferreira   Antioxidant activity of flavonols  . . . 949--952

International Journal of Quantum Chemistry
Volume 97, Number 6, 2004

                   Viraht Sahni   On Ehrenfest's theorem . . . . . . . . . 953--960
                    Y. Wang and   
                   R. Ahuja and   
                   B. Johansson   Model for phase coexistence in phase
                                  transitions  . . . . . . . . . . . . . . 961--965
      Rados\law Szmytkowski and   
              Sebastian Bielski   Variational principles for bound states
                                  of Schrödinger and Dirac equations
                                  allowing the use of discontinuous trial
                                  functions  . . . . . . . . . . . . . . . 966--976
                Jichong Wei and   
               Shuping Zhuo and   
                     Guanzhi Ju   Rules of electron correlation energies
                                  of van der Waals' complexes RgX (Rg =
                                  Ar, Kr, X = F, Cl, Br) . . . . . . . . . 977--982
                 M. A. Mora and   
              Laura Galicia and   
             M. A. Mora-Ramirez   Oxidative polymerization of 5
                                  amino,1,10-phenanthroline: A theoretical
                                  study  . . . . . . . . . . . . . . . . . 983--991
                Hong-Ze Gao and   
               Zhong-Min Su and   
             Chun-Sheng Qin and   
                  Ri-Gen Mo and   
                      Yu-He Kan   Electronic structure and molecular
                                  orbital study of the first excited state
                                  of the high-efficiency blue OLED
                                  material
                                  bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP 992--1001
               Robert Ponec and   
                David L. Cooper   Generalized population analysis of
                                  three-center two-electron bonding  . . . 1002--1011
              L. M. Diaz-Rivera   Book review  . . . . . . . . . . . . . . 1012--1013


International Journal of Quantum Chemistry
Volume 98, Number 1, 2004

     Micha\l L. Chodkiewicz and   
       Siân T. Howard and   
            Krzysztof Wo\'zniak   Toward a compact description of
                                  molecular electron densities . . . . . . 1--10
                    A. I. Panin   New realizations of electronic
                                  configuration interaction spaces . . . . 11--25
       Ramon Carbó-Dorca   Discussion on the variable
                                  Wolfsberg--Helmholtz parameter, a new
                                  simplified Löwdin transformation and the
                                  characteristic structure of the
                                  transformed EHT Hamiltonian matrices . . 26--32
                Ji-Feng Liu and   
              Xiang-Yuan Li and   
                       Quan Zhu   Ab initio study of hydrogen bonding
                                  interaction and photoinduced electron
                                  transfer between
                                  4-nitroquinoline-1-oxide and tryptophan  33--43
           Zeynel Yalçin   Bound state calculations for some
                                  three-body electronic and muonic atomic
                                  systems with Fues--Kratzer-type
                                  potential  . . . . . . . . . . . . . . . 44--50
               Liling Zhang and   
                     Wei Wu and   
                  Yirong Mo and   
                   Qianer Zhang   Applications of graphic method to
                                  C$_{20}$, C$_{60}$, and achiral
                                  single-wall nanotubes  . . . . . . . . . 51--58

International Journal of Quantum Chemistry
Volume 98, Number 2, 2004

             Erkki Brändas   A tribute to Ilya Prigogine (1917--2003) 59--59
               Ioannis Antoniou   Farewell to Ilya Prigogine . . . . . . . 60--61
                I. Antoniou and   
               A. Goldbeter and   
                     R. Lefever   Complexity: Microscopic and macroscopic
                                  aspects: Workshop in Honor of Ilya
                                  Prigogine on the occasion of his 85th
                                  birthday . . . . . . . . . . . . . . . . 62--64
                      Anonymous   Workshop at the Fondation des Treilles,
                                  8--14 July 2002 list of participants . . 65--67
           Ioannis Antoniou and   
           Albert Goldbeter and   
            René Lefever   Foreword . . . . . . . . . . . . . . . . 68--68
                  E. Karpov and   
                 G. Ordonez and   
                T. Petrosky and   
                   I. Prigogine   Microscopic entropy  . . . . . . . . . . 69--77
          Erkki J. Brändas   Quantum concepts and complex systems . . 78--86
            Gonzalo Ordonez and   
                    Sungyun Kim   Dressed-particle formulation of Brownian
                                  motion . . . . . . . . . . . . . . . . . 87--102
                    T. Petrosky   Stochastic Maxwell--Lorentz equation in
                                  radiation damping  . . . . . . . . . . . 103--111
                 M. de Haan and   
                   C. D. George   Dissipative extension of quantum
                                  mechanics  . . . . . . . . . . . . . . . 112--117
                    Yves Pomeau   Equilibrium and nonequilibrium theory of
                                  dilute Bose gases  . . . . . . . . . . . 118--124
                 R. Balescu and   
                    M. Vlad and   
                F. Spineanu and   
                    J. Misguich   Anomalous transport in plasmas . . . . . 125--130
             Dean J. Driebe and   
            Hiroshi H. Hasegawa   Ensemble dynamics of chaos . . . . . . . 131--137
        Hiroshi H. Hasegawa and   
                Chun-Biu Li and   
               Yoshikazu Ohtaki   Thermodynamics of a system with
                                  long-time correlations . . . . . . . . . 138--144
                M. Courbage and   
                  B. Kami\'nski   Space--time intrinsic randomness of
                                  dynamical systems and statistical
                                  mechanics  . . . . . . . . . . . . . . . 145--149
                I. Antoniou and   
             Th. Christidis and   
                   K. Gustafson   Probability from chaos . . . . . . . . . 150--159
                  S. Tasaki and   
                  A. Tokuse and   
                  P. Facchi and   
                    S. Pascazio   Control of decoherence: Dynamical
                                  decoupling versus quantum Zeno effect: A
                                  case study for trapped ions  . . . . . . 160--172
                G. B. Akguc and   
                   L. E. Reichl   Dynamic tunneling and scattering
                                  resonances . . . . . . . . . . . . . . . 173--182
                    V. V. Belyi   Fluctuation--dissipation--dispersion
                                  relations for a time and space nonlocal
                                  plasma . . . . . . . . . . . . . . . . . 183--190
                Giorgio Sonnino   Thermodynamic field theory with
                                  applications . . . . . . . . . . . . . . 191--221
             Dilip K. Kondepudi   Spontaneous generation and propagation
                                  of chiral asymmetry  . . . . . . . . . . 222--227
               Didier Gonze and   
         José Halloy and   
               Albert Goldbeter   Stochastic models for circadian
                                  oscillations: Emergence of a biological
                                  rhythm . . . . . . . . . . . . . . . . . 228--238
               P. Borckmans and   
                K. Benyaich and   
                       G. Dewel   Spatial bistability: A chemical
                                  idiosyncrasy?  . . . . . . . . . . . . . 239--247
                Daniel Walgraef   Reaction--diffusion approach to
                                  nanostructure formation and texture
                                  evolution in adsorbed monoatomic layers  248--260
            Olivier Lejeune and   
             Mustapha Tlidi and   
            René Lefever   Vegetation spots and stripes:
                                  Dissipative structures in arid
                                  landscapes . . . . . . . . . . . . . . . 261--271
              Manuel G. Velarde   Solitons as dissipative structures . . . 272--280

International Journal of Quantum Chemistry
Volume 98, Number 3, 2004

              Neng-Wu Zheng and   
                   Tao Wang and   
                Dong-Xia Ma and   
                   Tao Zhou and   
                       Jing Fan   Weakest bound electron potential model
                                  theory . . . . . . . . . . . . . . . . . 281--290
           Paul Caylor McKinney   Two deltons: An inseparable Schrödinger
                                  equation . . . . . . . . . . . . . . . . 291--298
              Congjie Zhang and   
                 Zexing Cao and   
                 Haishun Wu and   
                   Qianer Zhang   Linear and nonlinear feature of
                                  electronic excitation energy in carbon
                                  chains HC$_{2 n + 1}$H and HC$_{2n}$H    299--308
                 Lai-Cai Li and   
                  Ping Deng and   
                Ming-Hou Xu and   
                  Ning-Bew Wong   Theoretical study of reaction mechanism
                                  for CH$_2$CHX (X $=$ H, F, Cl) with
                                  ozone  . . . . . . . . . . . . . . . . . 309--316
             Ernest R. Davidson   Bonding in FHF$^-$, (HF)$_2$, and FHF    317--324
                   Ying Kan and   
                 Guo-Shi Wu and   
                Li-Duo Wang and   
                       Yong Qiu   DFT study of bridge atom dependence of
                                  absorption and emitting wavelength of
                                  tridentate ligand chelates of aluminum   325--334
          Evangelos Drougas and   
                Agnie M. Kosmas   Quantum mechanical studies of isomeric
                                  and conformeric structures of
                                  methyl-chloro-peroxide . . . . . . . . . 335--341

International Journal of Quantum Chemistry
Volume 98, Number 4, 2004

            Jesus M. Ugalde and   
               Leif A. Eriksson   Introduction . . . . . . . . . . . . . . 343--343
                      Anonymous   List of participants . . . . . . . . . . 344--346
                  T. Marino and   
                 M. Toscano and   
                   N. Russo and   
                       A. Grand   Gas-phase interaction between DNA and
                                  RNA bases and copper (II) ion: A density
                                  functional study . . . . . . . . . . . . 347--354
              Antonio Largo and   
              Pilar Redondo and   
              Carmen Barrientos   Theoretical study of possible
                                  ion-molecule reactions leading to
                                  precursors of glycine in the
                                  interstellar medium  . . . . . . . . . . 355--360
                  J. Poater and   
                   M. Duran and   
                      M. Sol\`a   Analysis of electronic delocalization in
                                  buckminsterfullerene (C$_{60}$)  . . . . 361--366
         Xavier Prat-Resina and   
         Josep Maria Bofill and   
\`Angels González-Lafont and   
           José M. Lluch   Geometry optimization and transition
                                  state search in enzymes: Different
                                  options in the microiterative method . . 367--377
          Martina Schechner and   
        Annick P. Dejaegere and   
                Roland H. Stote   Effects of loop conformation on pKa and
                                  ligand binding in DNA gyrase B . . . . . 378--387
           Timothy J. Giese and   
                 Darrin M. York   High-level ab initio methods for
                                  calculation of potential energy surfaces
                                  of van der Waals complexes . . . . . . . 388--408
            Jose M. Mercero and   
             Jon M. Matxain and   
          Elixabete Rezabal and   
               Xabier Lopez and   
                Jesus M. Ugalde   The first solvation shell of aluminum
                                  (III) and magnesium (II) cations in a
                                  protein model environment  . . . . . . . 409--424
                      Anonymous   Publisher's note: Sir John A. Pople
                                  (October 31, 1925--March 15, 2004) . . . v--v

International Journal of Quantum Chemistry
Volume 98, Number 5, 2004

                  T. Cusati and   
                  J. L. Paz and   
         A. J. Hernández   Effects of the dipole moments behavior
                                  on a vibronic coupling model for the
                                  four-wave mixing signal  . . . . . . . . 425--433
           Panchanan Puzari and   
              Satrajit Adhikari   Semi-classical formulation of
                                  time-dependent discrete variable
                                  representation method  . . . . . . . . . 434--446
                   S. Midda and   
                      A. K. Das   Spectroscopic constants and molecular
                                  properties of CN$^-$, SiH$^-$, PO$^-$,
                                  SO$^-$, SF$^-$, and SiS$^-$: Density
                                  functional study . . . . . . . . . . . . 447--455
            P. Karafiloglou and   
                  G. Surpateanu   Three-electron two-center bonding in
                                  cycloimmonium ylides . . . . . . . . . . 456--464
          Joshua J. Blavins and   
            David L. Cooper and   
             Peter B. Karadakov   Spin-coupled study of addition reactions
                                  of singlet dihalocarbenes with ethene    465--472
             Daniel Norberg and   
           Per-Erik Larsson and   
              Xi-Cheng Dong and   
  Nessima Salhi-Benachenhou and   
                    Sten Lunell   Bicyclopropylidene radical cation: A
                                  rehybridization ring opening to
                                  tetramethyleneethane . . . . . . . . . . 473--483

International Journal of Quantum Chemistry
Volume 98, Number 6, 2004

              Jun Fang Zhao and   
                    Qian Shu Li   A kinetic stability study of MN$_5$$^+$
                                  (M $=$ Be, Mg, Ca, Sr, and Ba) . . . . . 485--494
              Neng Wu Zheng and   
                       Tao Wang   Calculation of excited-state ionization
                                  potential for boron-like sequence  . . . 495--501
                S. El-Taher and   
              Adel A. El-Azhary   Theoretical investigation of the
                                  structures and properties of
                                  fluoromethyl peroxyl radicals  . . . . . 502--514
                 Ziyan Zhou and   
                 Xiumei Pan and   
                     Xue Wu and   
                Zhongmin Su and   
                   Yuhe Kan and   
                    Yuzhong Xie   Density functional theory study on
                                  isomerization reactions of pyridazine
                                  derivatives bearing
                                  N,N-dialkylaminoethyl group  . . . . . . 515--521
                   J. Ladik and   
                   F. Bogar and   
                       B. Penke   Comparison of HF, HF + MP2, LDA, BLYP,
                                  and B3LYP band structures of the
                                  homopolypeptides . . . . . . . . . . . . 522--527
                H.-P. Loock and   
                     S. Manzhos   Book review  . . . . . . . . . . . . . . 528--529


International Journal of Quantum Chemistry
Volume 99, Number 1, 2004

                 Dongmei Du and   
                  Aiping Fu and   
                   Zhengyu Zhou   Density functional theory study of
                                  formamide--formamidic acid
                                  tautomerization  . . . . . . . . . . . . 1--10
            Catarina Nabais and   
         Rui P. S. Fartaria and   
Fernando M. S. Silva Fernandes and   
       Luísa M. Abrantes   Prediction of reactive sites for the
                                  electropolymerization of
                                  $p$-benzenesulfonic acid derivatives: Ab
                                  initio and experimental study  . . . . . 11--27
             P. Kolandaivel and   
   Michaela Knapp-Mohammady and   
                   Sandor Suhai   Studies on structure and conformational
                                  stability of free canonical 2$^\prime
                                  $-deoxyribonucleosides: Approximate
                                  SCC-DFTB and LMP2 methods  . . . . . . . 28--38
     E. M. Fernández and   
               M. B. Torres and   
            L. C. Balbás   Trends in the bonding of the first-row
                                  transition metal compounds: V(001)
                                  surface, TM-oxide and nitride molecules,
                                  and Au$_n$Ti $ (2 \leq n \leq 7)$
                                  clusters . . . . . . . . . . . . . . . . 39--46
                   F. Bogar and   
                       J. Ladik   Correlation corrected band structures of
                                  homopolypeptides v. B3LYP band
                                  structures of 19 homopolypeptides  . . . 47--52
              Pierre Mignon and   
             Stefan Loverix and   
               Jan Steyaert and   
                 Paul Geerlings   Functional assessment of ``in vivo'' and
                                  ``in silico'' mutations in the guanine
                                  binding site of RNase T$_1$: A DFT study 53--58
          Erkki J. Brändas   Book Review  . . . . . . . . . . . . . . 59--59

International Journal of Quantum Chemistry
Volume 99, Number 2, 2004

          Birgit Schiòtt   Possible involvement of collective
                                  domain movement in the catalytic
                                  reaction of soluble epoxide hydrolase    61--69
         J. E. Pérez and   
                J. C. Cesco and   
              O. E. Taurian and   
                F. S. Ortiz and   
                A. E. Rosso and   
               C. C. Denner and   
                G. O. Giubergia   A new algorithm to evaluate bielectronic
                                  integrals with $ 1 s $ Slater-type
                                  orbitals obtained by the integral
                                  transforms . . . . . . . . . . . . . . . 70--79
                Bo-Yin Yang and   
                  Yeong-Nan Yeh   Wiener polynomials of some chemically
                                  interesting graphs . . . . . . . . . . . 80--91
         Vladimir A. Basiuk and   
               Kensei Kobayashi   DFT study of HCN and N C C N reactions
                                  with hydrogen species  . . . . . . . . . 91--101
              Ewald Pauwels and   
   Veronique Van Speybroeck and   
       Gauthier Vanhaelewyn and   
             Freddy Callens and   
               Michel Waroquier   DFT-EPR study of radiation-induced
                                  radicals in $ \alpha $-D-glucose . . . . 102--108
          Rudolf Friedemann and   
               Kai Tittmann and   
               Ralph Golbik and   
            Gerhard Hübner   DFT studies on key intermediates in
                                  thiamin catalysis  . . . . . . . . . . . 109--114
          Erkki J. Brändas   Book review  . . . . . . . . . . . . . . 115--116
                    F. P. Temme   Erratum: ``SU(3)$ \times {\cal S}_{20} $
                                  algebras for uniform spin-1 ensembles on
                                  [$^2$H$^{12}$C]$_{20}$, or
                                  [$^{14}$N]$_{20}$, dodecahedrane-type
                                  lattices and analogous isotopomeric
                                  [M$_{20} $$ ^12$C$ _40$] m e t - c a r b
                                  s u b e n s e m b l e s : M - b a s e d
                                  c a r d i n a l i t i e s a n d c o m p
                                  l e t e n e s s o f ${\cal S}_{20}$ s p
                                  i n i r r e p s, v i a h i e r a r c h i
                                  c a l ${\cal C}^{\lambda \vdash(n =
                                  20)\colon(M)}$  designs of polyhedral
                                  combinatorics'' International Journal of
                                  Quantum Chemistry Volume 87, Number 4,
                                  2002, pages 171 - - 180  . . . . . . . . 117--117

International Journal of Quantum Chemistry
Volume 99, Number 3, 2004

           Bholanath Mandal and   
             Manas Banerjee and   
              Asok K. Mukherjee   Cardinalities of reciprocal graphs . . . 119--126
                 Mitsuru Yamada   Trial introduction of a complex
                                  potential function for perturbation that
                                  causes quantum mechanical transition in
                                  a one-dimensional harmonic oscillator    127--141
                D. Sasireka and   
             E. Palaniyandi and   
                    K. Iyakutti   Study of local lattice relaxation of
                                  substitutional impurities in silicon and
                                  germanium  . . . . . . . . . . . . . . . 142--152
          Ludwik Komorowski and   
                    Piotr Ordon   Anharmonicity of a molecular oscillator  153--160
           Giuliano Alagona and   
              Caterina Ghio and   
                  Peter I. Nagy   Theoretical studies on the effects of
                                  methods and parameterization on the
                                  calculated free energy of hydration for
                                  small molecules  . . . . . . . . . . . . 161--178

International Journal of Quantum Chemistry
Volume 99, Number 4, 2004

               Jean Maruani and   
            Roland Lefebvre and   
                  Erkki Brandas   Preface  . . . . . . . . . . . . . . . . 179--180
                     Peter Otto   Dedication . . . . . . . . . . . . . . . 181--182
                   Jean Maruani   Obituary: Ilya Prigogine (1917--2003)    183--184
        Gerardo Delgado--Barrio   Obituary: Yves G. Smeyers (1931--2003)   185--186
       Grzegorz Chalasinski and   
          Bogumil Jeziorski and   
               Jacek Komasa and   
                 Jerzy Konarski   Obituary: Jacek Rychlewski (1947--2003)  187--188
                      Anonymous   List of participants . . . . . . . . . . 189--197
            Harry M. Quiney and   
                   Ian P. Grant   Conventional and unconventional
                                  techniques in quantum chemistry  . . . . 198--209
             Yuriy G. Khait and   
                   Jie Song and   
               Mark R. Hoffmann   Macroconfigurations in molecular
                                  electronic structure theory  . . . . . . 210--220
               Lilian Berlu and   
             Hassan Safouhi and   
                  Philip Hoggan   Fast and accurate evaluation of
                                  three-center, two-electron Coulomb,
                                  hybrid, and three-center nuclear
                                  attraction integrals over Slater-type
                                  orbitals using the S D transformation    221--235
                 V. N. Glushkov   Alternative techniques in open-shell SCF
                                  theory . . . . . . . . . . . . . . . . . 236--246
        F. J. Gálvez and   
          E. Buendía and   
                       A. Sarsa   Momentum space properties for the atoms
                                  helium to neon from energy-optimized
                                  explicitly correlated wave functions . . 247--255
                 Á. Nagy   Theories for individual excited states   256--264
             Ya. I. Delchev and   
               A. I. Kuleff and   
                 Tz. Mineva and   
                F. Zahariev and   
                     J. Maruani   Strutinsky's shell-correction method in
                                  the extended Kohn--Sham scheme for the
                                  investigation of binding energies of
                                  atoms and cations in the ground state    265--276
               K. Jankowski and   
              K. Nowakowski and   
                R. S\lupski and   
                   J. R. Flores   Application of accurate MP2 energies for
                                  closed-shell atoms in examinations of
                                  density functionals for 3d$^{10}$
                                  electron ions  . . . . . . . . . . . . . 277--287
             Ignacio Porras and   
             Andrés Moya   Approximate atomic calculations and
                                  stability of negative ions with a
                                  modified Thomas--Fermi--Dirac model  . . 288--296
   Eduardo V. Ludeña and   
        Daniel Gómez and   
          Valentin Karasiev and   
                    Pedro Nieto   Exact analytic total energy functional
                                  for Hooke's atom generated by
                                  local-scaling transformations  . . . . . 297--307
               R. L. Pavlov and   
              P. P. Raychev and   
             V. P. Garistov and   
     M. Dimitrova-Ivanovich and   
                     J. Maruani   Nuclear moments and electron density
                                  matrices in atoms  . . . . . . . . . . . 308--316
André Gustavo Horta Barbosa and   
 Marco Antonio Chaer Nascimento   Ground state of the beryllium atom:
                                  Reinvestigation based on a proper
                                  independent particle model . . . . . . . 317--324
            Milo\vs Kalhous and   
            L. Skála and   
                J. Zamastil and   
            J. \vCí\vzek   New version of the Rayleigh--Schrödinger
                                  perturbation theory: Examples  . . . . . 325--335
                 Hujun Shen and   
          Harris J. Silverstone   JWKB method as an exact technique  . . . 336--352
       José M. Amero and   
      Gabriel J. Vázquez   New bound electronic states of NH$^+$    353--372
                       O. Tapia   Molecular quantum theory: Separable
                                  electronuclear wave functions and
                                  vibronic states---A generalized diabatic
                                  approach . . . . . . . . . . . . . . . . 373--384
          A. J. C. Varandas and   
                       Z. R. Xu   Geometric phase effect at $N$-fold
                                  electronic degeneracies in Jahn--Teller
                                  systems  . . . . . . . . . . . . . . . . 385--392
               Ayaz Bakasov and   
              Robert Berger and   
                 Tae-Kyu Ha and   
                   Martin Quack   Ab initio calculation of
                                  parity-violating potential energy
                                  hypersurfaces of chiral molecules  . . . 393--407
V. Bona\vci\'c-Koutecký and   
                R. Mitri\'c and   
                M. Hartmann and   
                     J. Pittner   Theoretical approach for simulation of
                                  femtosecond spectra: New strategies for
                                  optimal control of complex systems . . . 408--420
                  M. Nakano and   
                   K. Yamaguchi   Quantum-phase dynamics of molecular
                                  systems interacting with a two-mode
                                  squeezed vacuum field: Detuning effects  421--430
   André D. Bandrauk and   
                    Huizhong Lu   Harmonic generation by molecules in
                                  intense laser and magnetic fields:
                                  Orientation effects  . . . . . . . . . . 431--438
       Stephen Hervé and   
Frédéric Le Quéré and   
              Roberto Marquardt   Effect of rotations on the generation of
                                  coherent internal molecular motion . . . 439--451
             M. E. Sukharev and   
                 E. Charron and   
            A. Suzor-Weiner and   
                  M. V. Fedorov   Calculations of photodissociation in
                                  intense laser fields: Validity of the
                                  adiabatic elimination of the continuum   452--459
                I. Urdaneta and   
                  A. Keller and   
                  O. Atabek and   
                      V. Mujica   Laser-assisted conductance of molecular
                                  wires: Two-photon contributions  . . . . 460--466
          T. Ya. Karagodova and   
                 A. V. Kuptsova   Nonlinear resonant magneto-optical
                                  effects in alkaline metal vapors in the
                                  strong bichromatic laser radiation field 467--474
          Tamara Ya. Karagodova   The influence of orientation and
                                  strength of external magnetic field on
                                  the time dependences of populations of
                                  atomic levels for Lamda systems  . . . . 475--483
                   A. Palma and   
                L. Sandoval and   
                  M. Martin and   
                    R. Lefebvre   Second quantization and Floquet
                                  quasienergies of the parabolic barrier   484--487
               Takugo Ishii and   
        Kazuyoshi Ogasawara and   
            Hirohiko Adachi and   
          Philipp Burmester and   
              Günter Huber   First-principles analysis for the
                                  optical absorption spectra of metal ions
                                  in solids  . . . . . . . . . . . . . . . 488--494
      M. Ben El Hadj Rhouma and   
                H. Berriche and   
             Z. Ben Lakhdar and   
                  F. Spiegelman   One-electron pseudopotential
                                  calculations of electronic properties of
                                  NaAr$_n$: Low-energy isomers and
                                  absorption spectra . . . . . . . . . . . 495--501
                  E. Olalla and   
               I. Martín   Theoretical study of the valence and
                                  K-shell spectra of atmospherically
                                  relevant CO$_2$  . . . . . . . . . . . . 502--510
              A. M. Velasco and   
                  E. Bustos and   
           I. Martín and   
                C. Lavín   Extension of the molecular quantum
                                  defect orbital methodology to the
                                  calculation of intensities and lifetimes
                                  for vibronic transitions within
                                  electronic Rydberg series of NO  . . . . 511--521
                 D. M. Wood and   
                P. Hochmann and   
                 L. Klasinc and   
                  S. P. McGlynn   Vibronic intensities in diatomic
                                  molecules  . . . . . . . . . . . . . . . 522--532
           Wolfgang Förner   Theoretical vibrational spectra of
                                  organic ring compounds compared to
                                  experiment . . . . . . . . . . . . . . . 533--555
             Xiao-Gang Wang and   
         Tucker Carrington, Jr.   Using simply contracted basis functions
                                  with the Lanczos algorithm to calculate
                                  vibrational spectra  . . . . . . . . . . 556--566

International Journal of Quantum Chemistry
Volume 99, Number 5, 2004

               Jean Maruani and   
            Roland Lefebvre and   
                  Erkki Brandas   Preface  . . . . . . . . . . . . . . . . 567--568
          S. F. C. O'Rourke and   
             D. M. McSherry and   
              D. S. F. Crothers   Magnetically quantized continuum
                                  distorted-wave theory in atomic and
                                  molecular collisions . . . . . . . . . . 569--576
         Dimitris Skouteris and   
           Antonio Lagan\`a and   
         Gabriella Capecchi and   
            Hans-Joachim Werner   Rotational and alignment effects in a
                                  wave packet calculation for the Cl +
                                  H$_2$ reaction . . . . . . . . . . . . . 577--584
                   A. Bende and   
     Á. Vibók and   
        G. J. Halász and   
                       S. Suhai   Ab initio study of the ammonia--ammonia
                                  dimer: BSSE-free structures and
                                  intermolecular harmonic vibrational
                                  frequencies  . . . . . . . . . . . . . . 585--593
     Á. Vibók and   
           G. Halász and   
                A. M. Mebel and   
                      S. Hu and   
                        M. Baer   Analytic--numerical approach to
                                  calculate electronic nonadiabatic
                                  coupling terms: Study of the C$_2$H
                                  molecule and the H$_2$ + H system  . . . 594--604
                   L. Feria and   
                C. Gonzalez and   
                      M. Castro   Ab initio study of the CH$_3$O$_2$
                                  self-reaction in gas phase: Elucidation
                                  of the CH$_3$O$_2$CH$_3$O$_2$ $
                                  \rightarrow $ 2CH$_3$OO$_2$ pathway  . . 605--615
     Estela Carmona-Novillo and   
            Fernando Pirani and   
             Vincenzo Aquilanti   Quantum dynamics of clusters on
                                  experimental potential energy surfaces:
                                  Triplet and quintet O$_2$-O$_2$ surfaces
                                  and dimers of para-N$_2$ with ortho ---
                                  and para-N$_2$ and with O$_2$  . . . . . 616--627
             Y. S. Tergiman and   
       M. C. Bacchus-Montabonel   Double-electron capture processes in
                                  charge transfer reactions  . . . . . . . 628--633
           Zden\uek Slanina and   
         Filip Uhlík and   
           Ludwik Adamowicz and   
                  Shyi-Long Lee   Computations of the catalytic effects in
                                  the Stone--Wales fullerene
                                  isomerizations: N and CN agents  . . . . 634--639
                 Z. Slanina and   
                    X. Zhao and   
            F. Uhlík and   
                  S.-L. Lee and   
                   L. Adamowicz   Computing enthalpy--entropy interplay
                                  for isomeric fullerenes  . . . . . . . . 640--653
      Alessandro Fortunelli and   
           Ana Mar\`\ia Velasco   Tight-binding parameterization of
                                  transition and noble metal clusters  . . 654--666
                  I. Minkov and   
                      A. Tadjer   Magnetic interactions in nonalternant
                                  mixed molecular radical crystals and
                                  mixed ion radical crystals . . . . . . . 667--676
                  N. Capron and   
                     G. Boureau   Density functional theory study of point
                                  defects in the Si SiO$_2$ system and in
                                  substoichiometric titanium dioxide
                                  TiO$_{2 - x}$  . . . . . . . . . . . . . 677--684
                 S. Y. Liem and   
          P. L. A. Popelier and   
                      M. Leslie   Simulation of liquid water using a
                                  high-rank quantum topological
                                  electrostatic potential  . . . . . . . . 685--694
            Alexey A. Sokol and   
          Stefan T. Bromley and   
           Samuel A. French and   
       C. Richard A. Catlow and   
                  Paul Sherwood   Hybrid QM/MM embedding approach for the
                                  treatment of localized surface states in
                                  ionic materials  . . . . . . . . . . . . 695--712
             Pietro Cortona and   
               Christophe Sapet   The (100), (110), and (111) Cu surfaces
                                  revisited by the semiempirical LCAO
                                  method . . . . . . . . . . . . . . . . . 713--723
        Ryszard Zieli\'nski and   
               Henryk Szymusiak   Structure of stable double-ionic model
                                  water clusters of quaternary
                                  alkylammonium surfactants with some
                                  monovalent counterions as derived by the
                                  DFT method . . . . . . . . . . . . . . . 724--734
                C. Ramseyer and   
                V. Pouthier and   
                 J. Humbert and   
                    C. Girardet   Orientational ordering in physisorbed
                                  molecular layers induced by surface
                                  geometry and confinement . . . . . . . . 735--742
                 F. Remacle and   
                   R. D. Levine   Electronic and electrical response of
                                  arrays of metallic quantum dots  . . . . 743--751
                Lihu Berman and   
                     Uri Peskin   Resonant tunneling probabilities for an
                                  N-terminal junction by the flux
                                  averaging method . . . . . . . . . . . . 752--757
             D. F. Scofield and   
                  T. C. Collins   Quantum dynamical manifolds: Pair states
                                  in high-temperature superconductivity    758--789
          N. N. Lathiotakis and   
           M. A. L. Marques and   
             M. Lüders and   
                    L. Fast and   
                 E. K. U. Gross   Density functional theory for
                                  superconductors  . . . . . . . . . . . . 790--797
          Lawrence J. Dunne and   
          Erkki J. Brändas   Two-fluid model of superconducting
                                  condensates and spin gaps in $d$-wave
                                  high T$_c$ cuprates from repulsive
                                  electronic correlations  . . . . . . . . 798--804
Ibério de Pinho Ribeiro Moreira and   
                 Roberto Dovesi   Periodic approach to the electronic
                                  structure and magnetic coupling in
                                  KCuF$_3$, K$_2$CuF$_4$, and
                                  Sr$_2$CuO$_2$Cl$_2$ low-dimensional
                                  magnetic systems . . . . . . . . . . . . 805--823
                Hiroki Moriwake   First-principles calculation of
                                  formation energy of neutral point
                                  defects in perovskite-type BaTiO$_3$ . . 824--827
                 Pietro Cortona   Ab-initio study of the structural phase
                                  transition of SrSe and SrTe under
                                  pressure . . . . . . . . . . . . . . . . 828--832
                A. Martinez and   
                   F. Bogar and   
                    P. Otto and   
                       J. Ladik   Effect of static electric field on the
                                  HF band structure of a guanine stack . . 833--840
           Leif A. Eriksson and   
         Eugene S. Kryachko and   
                 Minh T. Nguyen   Theoretical study of hydrogenation of
                                  thiouracils and their base pairs with
                                  adenine  . . . . . . . . . . . . . . . . 841--853
                  T. Herges and   
                   A. Schug and   
                      W. Wenzel   Exploration of the free-energy surface
                                  of a three-helix peptide with stochastic
                                  optimization methods . . . . . . . . . . 854--863
            Tomasz Borowski and   
        Waldemar Szczepanik and   
       Maksymilian Chruszcz and   
                 Ewa Broc\lawik   First-principle calculations for the
                                  active centers in vanadium-containing
                                  chloroperoxidase and its functional
                                  models: Geometrical and spectral
                                  properties . . . . . . . . . . . . . . . 864--875

International Journal of Quantum Chemistry
Volume 99, Number 6, 2004

               Josef Paldus and   
 Ji\vrí \vCí\vzek   Preface: Proceedings of the Seventh
                                  European Workshop on Quantum Systems in
                                  Chemistry and Physics  . . . . . . . . . 877--878
                      Anonymous   List of participants . . . . . . . . . . 879--881
            A. Ramesh Naidu and   
               Vipin Srivastava   Löwdin's canonical orthogonalization:
                                  Getting round the restriction of linear
                                  independence . . . . . . . . . . . . . . 882--888
      Alexander V. Glushkov and   
   Svetlana V. Malinovskaya and   
       Yulia G. Chernyakova and   
           Andrey A. Svinarenko   Cooperative laser-electron-nuclear
                                  processes: QED calculation of electron
                                  satellites spectra for multi-charged ion
                                  in laser field . . . . . . . . . . . . . 889--893
               Svetoslav Rashev   Determination of an improved set of
                                  harmonic force constants for benzene . . 894--902
             V. N. Glushkov and   
                      S. Wilson   Distributed Gaussian basis sets:
                                  Variationally optimized s-type sets for
                                  the open-shell systems HeH and BeH . . . 903--913
                Xiangzhu Li and   
                   Josef Paldus   Size extensivity of a
                                  general-model-space state-universal
                                  coupled-cluster method . . . . . . . . . 914--924
                      S. Wilson   Alternatives to multireference methods
                                  for the molecular electronic structure
                                  problem  . . . . . . . . . . . . . . . . 925--935
      Alexander V. Glushkov and   
         Sergey V. Ambrosov and   
          Anna V. Ignatenko and   
           Dmitry A. Korchevsky   DC strong field stark effect for
                                  nonhydrogenic atoms: Consistent quantum
                                  mechanical approach  . . . . . . . . . . 936--939
           Gulzari L. Malli and   
             Martin Siegert and   
                David P. Turner   Relativistic and electron correlation
                                  effects for molecules of heavy elements:
                                  Ab initio fully relativistic
                                  coupled-cluster calculations for PbH$_4$ 940--949
               H. M. Quiney and   
             V. N. Glushkov and   
                      S. Wilson   The Dirac equation in the algebraic
                                  approximation. IX. Matrix
                                  Dirac--Hartree--Fock calculations for
                                  the HeH and BeH ground states using
                                  distributed Gaussian basis sets  . . . . 950--962
                     F. Torrens   Nature of O$_2$, CO, and CN binding to
                                  hemoprotein models . . . . . . . . . . . 963--971
            Marcin Hoffmann and   
        Ilja V. Khavrutskii and   
      Djamaladdin G. Musaev and   
                 Keiji Morokuma   Protein effects on the O$_2$ binding to
                                  the active site of the methane
                                  monooxygenase: ONIOM studies . . . . . . 972--980
                     F. Torrens   Erratum: Nature of O$_2$, CO, and CN
                                  binding to hemoprotein models  . . . . . 981--981


International Journal of Quantum Chemistry
Volume 100, Number 1, 2004

              Alexey V. Sokolov   New aspects of electrophylic aromatic
                                  substitution mechanism: Computational
                                  model of nitration reaction  . . . . . . 1--12
             D. A. Filippov and   
                I. S. Nikiforov   Calculation of states of an ion Fe$^3$
                                  in crystal FeBO$_3$  . . . . . . . . . . 13--15
              S. K. Moayedi and   
            M. Solimannejad and   
             Abraham F. Jalbout   Exact solutions for the
                                  position-dependent effective mass
                                  Schrödinger equation using the analogy
                                  with a PT-symmetric invariant anharmonic
                                  potential  . . . . . . . . . . . . . . . 16--19
                Walter Kohn and   
              Andreas Savin and   
             Carsten A. Ullrich   Hohenberg--Kohn theory including spin
                                  magnetism and magnetic fields  . . . . . 20--21
                   C. S. Qi and   
                 D. C. Feng and   
                      Z. T. Cai   ONIOM study of one-carbon unit transfer
                                  from imidazolidine to dUMP analogue  . . 22--27
                    M. Masamura   Intermolecular interaction energies for
                                  deprotonated complexes . . . . . . . . . 28--40
                  James Camparo   Spatial partitioning of the molecular
                                  wave function: Reexamination of the
                                  bond-charge model of covalent binding    41--52
   Max Mühlhäuser and   
               Jan Haubrich and   
          Sigrid D. Peyerimhoff   The electronic spectrum of linear
                                  HC$_9$H$^+$  . . . . . . . . . . . . . . 53--58
                    J. V. Ortiz   Book review  . . . . . . . . . . . . . . 59--59
                    Sam Trickey   Book review  . . . . . . . . . . . . . . 60--61
                      S. Wilson   Book review  . . . . . . . . . . . . . . 62--66

International Journal of Quantum Chemistry
Volume 100, Number 2, 2004

           Philip E. Hoggan and   
         Charles A. Weatherford   In memory of Herbert W. Jones
                                  (1927--2002) . . . . . . . . . . . . . . 67--68
          Telhat Özdo\ugan   Fast and stable algorithm for analytical
                                  evaluation of two-center overlap
                                  integrals over Slater-type orbitals with
                                  integer and noninteger principal quantum
                                  numbers  . . . . . . . . . . . . . . . . 69--79
         Michael P. Barnett and   
         Joseph F. Capitani and   
     Joachim von zur Gathen and   
            Jürgen Gerhard   Symbolic calculation in chemistry:
                                  Selected examples  . . . . . . . . . . . 80--104
                 Isaiah Shavitt   Are exponential-type basis sets
                                  preferable to Gaussians? . . . . . . . . 105--108
                James D. Talman   Overlap integrals for Dirac--Slater
                                  orbitals . . . . . . . . . . . . . . . . 109--113
                   R. K. Nesbet   Nonlocal potentials for short-range
                                  electronic correlation in atoms,
                                  molecules, and solids  . . . . . . . . . 114--120
                     John Avery   Many-center Coulomb Sturmians and
                                  Shibuya--Wulfman integrals . . . . . . . 121--130
   J. Fernández Rico and   
            R. López and   
          G. Ramírez and   
                         I. Ema   Electric field integrals for Slater-type
                                  orbitals . . . . . . . . . . . . . . . . 131--141
                Frank E. Harris   Efficient evaluation of the molecular
                                  auxiliary function B$_n$ by downward
                                  recursion  . . . . . . . . . . . . . . . 142--145
            Danko Antolovic and   
          Harris J. Silverstone   On the computation of (2-2) three-center
                                  Slater-type orbital integrals of $ 1 /
                                  r_{12} $ using Fourier-transform-based
                                  analytical formulas  . . . . . . . . . . 146--154
               I. A. Howard and   
                N. H. March and   
                  F. Bartha and   
                  A. K. Ray and   
                    M.-L. Zhang   Density matrix force-balance equation
                                  applied to He, Be, and Ne atoms and to
                                  almost-spherical methane-like molecules  155--165
           Peter M. W. Gill and   
         Nicholas A. Besley and   
             Darragh P. O'Neill   Wigner intracule for the Kellner
                                  helium-like ions . . . . . . . . . . . . 166--171
                 Hassan Safouhi   Highly accurate numerical results for
                                  three-center nuclear attraction and
                                  two-electron Coulomb and exchange
                                  integrals over Slater-type functions . . 172--183
             M. Alfaz Uddin and   
                A. K. Basak and   
                     B. C. Saha   Electron-impact single ionization cross
                                  sections of helium isoelectronic systems 184--198
                 J. L. Jain and   
                H. W. Jones and   
          C. A. Weatherford and   
                   P. E. Hoggan   Closed formulae for (1s|1s), Slater
                                  two-center integrals, using the
                                  three-center nuclear attraction integral
                                  program in spherical coordinates . . . . 199--205
                 I. I. Guseinov   Unified analytical treatment of
                                  two-electron multicenter integrals of
                                  central and noncentral interaction
                                  potentials over Slater orbitals  . . . . 206--207
                  Eddie Red and   
         Charles A. Weatherford   Derivation of a general formula for the
                                  Shibuya--Wulfman matrix  . . . . . . . . 208--213
               Philip E. Hoggan   Choice of atomic orbitals to evaluate
                                  sensitive properties of molecules: An
                                  example of NMR chemical shifts . . . . . 214--220
   J. Fernández Rico and   
            R. López and   
                     I. Ema and   
              G. Ramírez   Accuracy of the electrostatic theorem
                                  for high-quality Slater and Gaussian
                                  basis sets . . . . . . . . . . . . . . . 221--230
              N. Sünel and   
                  O. Özsoy   Electronic band structure evolution as a
                                  carbon sheet rolls up to a SWCNT and a
                                  SWCNT closes to a torus, by using
                                  extended SSH model . . . . . . . . . . . 231--235
              Emin Öztekin   Overlap integrals with respect to
                                  quantum numbers over Slater-type
                                  orbitals via the Fourier-transform
                                  method . . . . . . . . . . . . . . . . . 236--243

International Journal of Quantum Chemistry
Volume 100, Number 3, 2004

                 Wuming Zhu and   
                  S. B. Trickey   Tests of perturbative DFT total energy
                                  estimates implemented in a Gaussian
                                  basis  . . . . . . . . . . . . . . . . . 245--253
            P. K. Chattaraj and   
                   B. Maiti and   
                    S. Sengupta   Quantum analogue of the
                                  Kolmogorov--Arnold--Moser transition in
                                  different quantum anharmonic oscillators 254--276
             Edoardo Apr\`a and   
            Emily A. Carter and   
          Alessandro Fortunelli   Separability between valence and
                                  conduction bands in transition metal
                                  clusters . . . . . . . . . . . . . . . . 277--287
                  Ping Deng and   
                 Lai-Cai Li and   
                An-Min Tian and   
                  Ning-Bew Wong   Quantum study on the electrocyclic
                                  reactions of CH$_2$CHCHCHX (X $=$ H, F,
                                  Cl)  . . . . . . . . . . . . . . . . . . 288--292
               Qi-Mu Surong and   
              Yongfang Zhao and   
              Xiaogong Jing and   
                 Xinying Li and   
                      Wenhui Su   Analysis of electron correlation in
                                  M$_2$Te (M $=$ Cu, Ag, Au) systems . . . 293--300
                Qi Ying Xia and   
               He Ming Xiao and   
                 Xue Hai Ju and   
                  Xue Dong Gong   Structures and properties of
                                  (H$_2$GaN$_3$)$_n$ (n = 1--4) clusters:
                                  A DFT study  . . . . . . . . . . . . . . 301--308

International Journal of Quantum Chemistry
Volume 100, Number 4, 2004

          Andrei L. Tchougreeff   Introduction . . . . . . . . . . . . . . 309--310
              S. G. Maximov and   
            L. S. Kuzmenkov and   
          J. L. Guardado Zavala   Local equilibrium approach for Fermi
                                  systems and quantum hydrodynamics  . . . 311--323
              S. G. Maximov and   
            L. S. Kuzmenkov and   
          J. L. Guardado Zavala   Nonlinear oscillations in the molecular
                                  dimer: Asymptotic solutions  . . . . . . 324--335
                   M. G. Kozlov   Precision calculations of atoms with few
                                  valence electrons  . . . . . . . . . . . 336--342
           V. I. Baranovski and   
                 D. V. Korolkov   New model of the electronic structure of
                                  the [Mo$_6$X$_8$ (CN)$_6$]$^{6-}$
                                  clusters (X $=$ S, Se) based on the
                                  study of electron density distribution
                                  in the inner part of the Mo$_6$
                                  polyhedron . . . . . . . . . . . . . . . 343--351
               D. E. Usvyat and   
            R. A. Evarestov and   
                  V. P. Smirnov   Wannier functions and chemical bonding
                                  in crystals with the perovskite-like
                                  structure: SrTiO$_3$, BaTiO$_3$,
                                  PbTi$_3$, and LaMnO$_3$  . . . . . . . . 352--359
       Vladimir B. Kobychev and   
    Nadezhda M. Vitkovskaya and   
          Irina L. Zaytseva and   
              Boris A. Trofimov   Pyrrole anion addition to carbon
                                  disulfide: An ab initio study  . . . . . 360--366
       Vladimir B. Kobychev and   
    Nadezhda M. Vitkovskaya and   
              Boris A. Trofimov   Theoretical study of the double bond
                                  migration mechanism with participation
                                  of hydroxide ion . . . . . . . . . . . . 367--374
                 Elena F. Sheka   Odd electrons and covalent bonding in
                                  fullerenes . . . . . . . . . . . . . . . 375--387
                 Elena F. Sheka   Intermolecular interaction in
                                  C$_{60}$-based electron donor--acceptor
                                  complexes  . . . . . . . . . . . . . . . 388--406
                M. Fleisher and   
                 V. Stonkus and   
                   L. Leite and   
                    E. Lukevics   Investigation of the 1,4-butanediol
                                  dehydrogenation over SiO$_2$ using AM1
                                  method . . . . . . . . . . . . . . . . . 407--411
           Alexey N. Volkov and   
        Alexey Y. Timoshkin and   
              Andrew V. Suvorov   On the importance of dimeric forms of Al
                                  and Ga trichlorides in the electrophilic
                                  aromatic substitution reactions: An ab
                                  initio study . . . . . . . . . . . . . . 412--418
             E. I. Davydova and   
         T. N. Sevastianova and   
            A. Y. Timoshkin and   
              A. V. Suvorov and   
                    G. Frenking   Chelate effect: The importance of
                                  reorganization energy  . . . . . . . . . 419--425
    Vladimir V. Krasilnikov and   
           Serge E. Savotchenko   Formation of new types of inhomogeneous
                                  spatial structures in the chemical
                                  reaction in imperfect systems  . . . . . 426--434
            A. Yu. Zakharov and   
             M. A. Zakharov and   
                 O. V. Loginova   Connection between generalized lattice
                                  model of multicomponent systems and
                                  Ginzburg--Landau theory  . . . . . . . . 435--441
                 A. Yu Zakharov   Ensembles in classical statistical
                                  mechanics and their unification via
                                  nonlinear field theory . . . . . . . . . 442--447
              V. P. Smirnov and   
             B. S. Razbirin and   
            A. N. Starukhin and   
             A. V. Chugreev and   
             Yu. S. Grushko and   
                S. Kolesnik and   
             B. P. Konstantinov   C$_{60}$Cl$_{24}$ molecule in
                                  crystalline toluene matrix . . . . . . . 448--451
            R. A. Evarestov and   
                  A. V. Bandura   HF and DFT calculations of MgO surface
                                  energy and electrostatic potential using
                                  two- and three-periodic models . . . . . 452--459
        Yu. V. Novakovskaya and   
             D. S. Bezrukov and   
                 N. F. Stepanov   Nitrite ion formation: Nonempirical
                                  simulation in terms of cluster model . . 460--468
         Victor P. Vysotsky and   
         George E. Salnikov and   
        Lyudmila N. Shchegoleva   Potential energy surfaces of fluorinated
                                  benzene radical cations  . . . . . . . . 469--476
            I. G. Ryabinkin and   
        Yu. V. Novakovskaya and   
                 N. F. Stepanov   Photoexcited O$_3$ (H$_2$O)$_n$ cluster
                                  decay: Nonempirical simulation of model
                                  systems  . . . . . . . . . . . . . . . . 477--488
           G. M. Zhidomirov and   
               A. A. Shubin and   
             V. B. Kazansky and   
               R. A. Van Santen   Possible molecular structure of promoted
                                  Lewis acidity sites in ZnZSM-5 . . . . . 489--494
                 P. Ziesche and   
              F. Tasnádi   Methods for electronic-structure
                                  calculations: Overview from a
                                  reduced-density-matrix point of view . . 495--508
          Eugeniy K. Dolgov and   
            Vadim A. Bataev and   
       Vladimir I. Pupyshev and   
                Igor A. Godunov   Structure and vibrations of the CF$_3$NO
                                  molecule in the ground and lowest
                                  excited electronic states: A test of ab
                                  initio methods . . . . . . . . . . . . . 509--518
           V. G. Yarzhemsky and   
                  V. I. Nefedov   Group theoretical description of
                                  two-electron wave functions in systems
                                  with subgroups of symmetry . . . . . . . 519--527
       Vladimir I. Pupyshev and   
           Vladimir V. Bobrikov   The confined diatomic molecule problem   528--538
                G. N. Chuev and   
                  M. V. Fedorov   Density functional method based on
                                  wavelets for quantum classical systems   539--547
              N. G. Lebedev and   
         I. V. Zaporotskova and   
          L. A. Chernozatonskii   Hiral effects of single-wall carbon
                                  nanotube fluorination and hydrogenation  548--558
                       I. Mayer   Interrelations between the a priori and
                                  a posteriori BSSE correction schemes . . 559--566
             S. L. Votyakov and   
           A. V. Porotnikov and   
           Yu. V. Shchapova and   
              E. I. Yuryeva and   
               A. L. Ivanovskii   Ab initio simulation of the short-range
                                  order structure of Al ions and
                                  substitutional Fe, Cr impurities in S.S.
                                  Spinel (MgAl$_2$O$_4$) . . . . . . . . . 567--572
           I. K. Vorontsova and   
            I. D. Mikheikin and   
             V. A. Rakitina and   
                  I. A. Abronin   Words to a problem of multiplicity of
                                  carbenelike systems in the external
                                  electric fields  . . . . . . . . . . . . 573--580
          A. Yu. Bogomolova and   
             A. Yu. Ermilov and   
               A. V. Scherbinin   Potential curves of the Be$_2$ molecule
                                  in cylinder-like cavities  . . . . . . . 581--588
                S. P. Dolin and   
                A. A. Levin and   
           T. Y. Mikhailova and   
                M. V. Solin and   
             E. V. Polyakov and   
                 N. S. Strokach   Deuteron tunneling and phase transition
                                  in M$_3$D(AO$_4$)$_2$ antiferroelectrics 589--594
           Artem V. Kabanov and   
       Vladislav M. Komarov and   
     Ludmila V. Yakushevich and   
         Alexander V. Teplukhin   Low-frequency intra- and intermolecular
                                  vibration modes of H-bonded nucleobases
                                  in oligonucleotide double helixes and
                                  hydrated nucleotide duplex: Application
                                  of the PM3 method  . . . . . . . . . . . 595--609
           Zden\uek Slanina and   
         Filip Uhlík and   
           Ludwik Adamowicz and   
            Kaoru Kobayashi and   
                 Shigeru Nagase   Electronic excited states and
                                  stabilities of fullerenes: Isomers of
                                  C$_{78}$ and Mg@C$_{72}$ . . . . . . . . 610--616
            A. Ya. Freidzon and   
        A. A. Bagatur'Yants and   
               S. P. Gromov and   
                  M. V. Alfimov   Recoordination of a metal ion in the
                                  cavity of an arylazacrown ether: Model
                                  study of the conformations and
                                  microsolvation of calcium complexes of
                                  arylazacrown ethers  . . . . . . . . . . 617--625
            Valera Veryazov and   
           Per-Olof Widmark and   
 Luis Serrano-Andrés and   
               Roland Lindh and   
             Björn O. Roos   2MOLCAS as a development platform for
                                  quantum chemistry software . . . . . . . 626--635
              A. P. Ivashin and   
           M. Y. Kovalevsky and   
                L. V. Logvinova   Dynamics of nematic liquid crystals with
                                  conformational degrees of freedom  . . . 636--644
     Alexander A. Moskovsky and   
         Vitaly V. Vanovsky and   
     Alexander A. Granovsky and   
            Denis A. Firsov and   
          Alexander V. Nemukhin   A new universal Web interface to quantum
                                  chemistry programs . . . . . . . . . . . 645--648
            I. V. Abarenkov and   
                 I. M. Antonova   Separable pseudopotentials: Effective
                                  core potential and the embedding
                                  potential  . . . . . . . . . . . . . . . 649--660
            I. V. Abarenkov and   
                  K. V. Smelkov   Chemical bond modeling with correlation
                                  effects included . . . . . . . . . . . . 661--666
   A. L. Tchougréeff and   
                A. M. Tokmachev   Deductive molecular mechanics of $ s p^3
                                  $ nitrogen atom and its application to
                                  analysis of a QM/MM interface  . . . . . 667--676
                  G. B. Deineka   Simple model of H$^+$ and H(1s)
                                  collision: Application to charge
                                  transfer . . . . . . . . . . . . . . . . 677--680
                L. Fritsche and   
                  J. Koller and   
                    Th. Reinert   Borderline cases in density functional
                                  theory . . . . . . . . . . . . . . . . . 681--694
         Valentin A. Zayets and   
                 Elena F. Sheka   TUNCUR: Sequential codes for
                                  semiempirical quantum chemical
                                  calculations of tunneling current  . . . 695--708

International Journal of Quantum Chemistry
Volume 100, Number 5, 2004

              Jerzy Leszczynski   Preface  . . . . . . . . . . . . . . . . 709--709
              Burke Ritchie and   
         Charles A. Weatherford   Time-dependent non-wavepacket theory of
                                  electron scattering  . . . . . . . . . . 710--712
              Jesse Edwards and   
               Claudia Eybl and   
                  Brian Johnson   Correlation between sensitivity and
                                  approximated heats of detonation of
                                  several nitroamines using quantum
                                  mechanical methods . . . . . . . . . . . 713--719
           Fillmore Freeman and   
             Christine Fang and   
             Bagrat A. Shainyan   Relative energies, stereoelectronic
                                  interactions, and conformational
                                  interconversion in silacycloalkanes  . . 720--732
             Peter Politzer and   
                     Yuguang Ma   Noncovalent intermolecular energetics:
                                  RDX crystal  . . . . . . . . . . . . . . 733--739
               E. A. Salter and   
              A. Wierzbicki and   
                        T. Land   Ab initio studies of stepped 100
                                  surfaces of KDP crystals . . . . . . . . 740--745
              Yuanjian Deng and   
                  Ming-Ju Huang   Capillary electrophoretic separation and
                                  theoretical study of inclusion complexes
                                  of sulfobutyl ether $ \beta
                                  $-cyclodextrin with estrogens  . . . . . 746--752
             S. A. De Silva and   
               M. L. Kasner and   
             M. A. Whitener and   
                S. L. Pathirana   A computational study of a fluorescent
                                  photoinduced electron transfer (PET)
                                  sensor for cations . . . . . . . . . . . 753--757
       Ramaiyer Venkatraman and   
         Paresh Chandra Ray and   
                  Chan Soo Choi   Self-assembly structure of the levulinic
                                  acid--melamine lattice . . . . . . . . . 758--763
              John D. Watts and   
            Joseph S. Francisco   Coupled-cluster studies of HOONO$^+$:
                                  Additional conformers of the
                                  $^2$A$^\prime $ ON$^+$ OOH complex and a
                                  comparison of restricted and
                                  unrestricted open-shell Hartree--Fock
                                  coupled-cluster results  . . . . . . . . 764--770
              Ming-Ju Huang and   
                      Manyin Yi   Theoretical AM1 studies of inclusion
                                  complexes of
                                  heptakis(2-O-hydroxypropyl)-$ \beta
                                  $-cyclodextrins with alkylated phenols   771--778
       Edmund Moses N. Ndip and   
            Manoj K. Shukla and   
          Jerzy Leszczynski and   
           Richard L. Redington   Theoretical study of the ground-state
                                  gas-phase unimolecular decomposition
                                  channels of propynoic acid . . . . . . . 779--787
      Christopher W. Benton and   
                David H. Magers   Conventional strain energy in the
                                  oxadiazetidines  . . . . . . . . . . . . 788--800
         Reeshemah N. Allen and   
               M. K. Shukla and   
              Jerzy Leszczynski   A theoretical study of the structure and
                                  properties of uric acid: A potent
                                  antioxidant  . . . . . . . . . . . . . . 801--809
                 Ilya Yanov and   
          Jerzy Leszczynski and   
                  E. Sulman and   
                V. Matveeva and   
                    N. Semagina   Modeling of the molecular structure and
                                  catalytic activity of the new
                                  fullerene-based catalyst ($
                                  \eta^2$-c$_{60}$)pd(PPh$_3$)$_2$: An
                                  application in the reaction of selective
                                  hydrogenation of acetylenic alcohols . . 810--817
              A. Michalkova and   
                    L. Gorb and   
               O. A. Zhikol and   
                 J. Leszczynski   Theoretical study of adsorption of
                                  methyl tert-butyl ether on the
                                  substituted tetrahedral surface of
                                  dickite  . . . . . . . . . . . . . . . . 818--831

International Journal of Quantum Chemistry
Volume 100, Number 6, 2004

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 833--833
   André D. Bandrauk and   
        Stephane Chelkowski and   
               Hong Shon Nguyen   Attosecond localization of electrons in
                                  molecules  . . . . . . . . . . . . . . . 834--844
           Jonathan C. Boettger   Impact of neglecting $p$-type
                                  spin--orbit coupling during electronic
                                  structure calculations on solids . . . . 845--850
            S. A. Alexander and   
                 R. L. Coldwell   Spectroscopic constants of H$_2$ using
                                  Monte Carlo methods  . . . . . . . . . . 851--857
               Viraht Sahni and   
                 Marlina Slamet   State arbitrariness of the
                                  noninteracting fermion model in quantal
                                  density functional theory  . . . . . . . 858--866
                   Hidemi Nagao   Theoretical studies on many-band effects
                                  in superconductivity and magnetism . . . 867--876
                    N. H. March   Ground-state geometry and electronic
                                  structure of light atom clusters,
                                  especially H isotopes, Li, B, and C  . . 877--886
                   M. Shoji and   
               Y. Nishiyama and   
                  Y. Maruno and   
                 K. Koizumi and   
                Y. Kitagawa and   
                S. Yamanaka and   
                T. Kawakami and   
                 M. Okumura and   
                   K. Yamaguchi   Theory of chemical bonds in
                                  metalloenzymes I: Analytical and
                                  hybrid-DFT studies on oxo and hydroxo
                                  diiron cores . . . . . . . . . . . . . . 887--906
           Takashi Kawakami and   
          Takeshi Taniguchi and   
          Yasutaka Kitagawa and   
           Takuya Matsumoto and   
             Yohsuke Kamada and   
          Toyonari Sugimoto and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Theoretical studies on magnetic
                                  interaction in one-dimensional spin
                                  chains of hydrogen atoms (H$_n$) and
                                  copper bromide (Cu$_n$Br$_m$)  . . . . . 907--917
                     T. Ito and   
               T. Yoshimoto and   
                    Y. Ohta and   
                  H. Kawabe and   
                   H. Nagao and   
                   K. Nishikawa   Formulation and numerical approach to
                                  molecular systems by the Green function
                                  method without Born--Oppenheimer
                                  approximation II: Nucleus--electron
                                  correlation  . . . . . . . . . . . . . . 918--926
                Y. Kitagawa and   
                S. Yamanaka and   
                  R. Takeda and   
                   M. Shoji and   
                 K. Koizumi and   
               Y. Nishiyama and   
                  Y. Maruno and   
                T. Kawakami and   
                 M. Okumura and   
                   K. Yamaguchi   Theoretical studies on effective
                                  exchange integrals using spin
                                  correlation function analysis and
                                  magnetic effective density functional
                                  (MEDF) method  . . . . . . . . . . . . . 927--936
                   R. K. Nesbet   The exclusion principle for interacting
                                  electrons: Kohn--Sham versus
                                  Thomas--Fermi  . . . . . . . . . . . . . 937--942
                 K. Koizumi and   
                   M. Shoji and   
               Y. Nishiyama and   
                  Y. Maruno and   
                Y. Kitagawa and   
                    K. Soda and   
                S. Yamanaka and   
                 M. Okumura and   
                   K. Yamaguchi   The electronic structure and magnetic
                                  property of metal-oxo, porphyrin
                                  manganese-oxo, and $ \mu $-oxo-bridged
                                  manganese porphyrin dimer  . . . . . . . 943--956
          J. J. Peña and   
                 J. Morales and   
         E. Zamora-Gallardo and   
        J. García-Ravelo   Isospectral orthogonal polynomials from
                                  the Darboux transforms . . . . . . . . . 957--963
              Karissa Utzat and   
        Albeiro A. Restrepo and   
             Robert K. Bohn and   
              H. Harvey Michels   Conformational studies of benzyl alcohol
                                  and benzyl fluoride  . . . . . . . . . . 964--972
                   L. E. Porter   Studies of observed trends in values of
                                  Bethe--Bloch parameters extracted from
                                  stopping power measurements  . . . . . . 973--980
              Akitomo Tachibana   Spindle structure of the stress tensor
                                  of chemical bond . . . . . . . . . . . . 981--993
                   Paul W. Chun   Planck--Benzinger thermal work function
                                  in biological systems  . . . . . . . . . 994--1002
           I. Martín and   
                   E. Mayor and   
                  A. M. Velasco   Application of spectral intensities
                                  through a model potential approach to
                                  the prediction of photodissociation rate
                                  constants of CFC molecules in the
                                  ionosphere . . . . . . . . . . . . . . . 1003--1013
              Burke Ritchie and   
         Charles A. Weatherford   Relativistic electron theory: Is spin a
                                  property of the electron in vacuo or of
                                  the electromagnetic field interaction    1014--1018
               Aditi Mallik and   
         DeCarlos E. Taylor and   
                Keith Runge and   
                 James W. Dufty   Application of transfer Hamiltonian
                                  quantum mechanics to multi-scale
                                  modeling . . . . . . . . . . . . . . . . 1019--1025
                   Beate Paulus   Wave-function-based ab initio
                                  correlation treatment for the
                                  buckminsterfullerene C$_{60}$  . . . . . 1026--1032
            Minaru Kawamura and   
              Ryuichi Sawae and   
             Takashi Kumaya and   
           Kenichi Takarabe and   
          Yoshinori Manmoto and   
                  Toshio Sakata   Fast preparation method of effective
                                  pure states for NMR-quantum computer
                                  with controlled-not gates  . . . . . . . 1033--1037
                    Ron Wallace   Neural membrane field effects in a
                                  cytoskeleton corral: Microdomain
                                  regulation of impulse propagation  . . . 1038--1046
            Julien Toulouse and   
              Andreas Savin and   
         Heinz-Jürgen Flad   Short-range exchange-correlation energy
                                  of a uniform electron gas with modified
                                  electron--electron interaction . . . . . 1047--1056
          Sophya Garashchuk and   
             Vitaly A. Rassolov   Applicability criterion for
                                  semiclassical Bohmian dynamics . . . . . 1057--1064
             Meghan E. Dunn and   
              Emma K. Pokon and   
              George C. Shields   The ability of the Gaussian-2,
                                  Gaussian-3, Complete Basis Set--QB3, and
                                  Complete Basis Set--APNO model
                                  chemistries to model the geometries of
                                  small water clusters . . . . . . . . . . 1065--1070
          D. Peter Tieleman and   
        Kindal M. Robertson and   
        Justin L. Maccallum and   
                Luca Monticelli   Computer simulations of voltage-gated
                                  potassium channel KvAP . . . . . . . . . 1071--1078
         Joseph M. Paikeday and   
                 Brad T. Ashley   Critical angle and energy of DCS surface
                                  for $e$-argon scattering . . . . . . . . 1079--1085
            Frank E. Harris and   
           Alexei M. Frolov and   
           Vedene H. Smith, Jr.   New methods for old Coulomb few-body
                                  problems . . . . . . . . . . . . . . . . 1086--1091
          Richard H. Squire and   
                Norman H. March   Fulleride superconductivity compared and
                                  contrasted with RVB theory of high T$_c$
                                  cuprates . . . . . . . . . . . . . . . . 1092--1103
            Elena Voloshina and   
              Gerhard Raabe and   
         Michael Estermeier and   
               Bert Steffan and   
         Jörg Fleischhauer   Determination of the absolute
                                  configuration of calliactine by quantum
                                  chemical calculations  . . . . . . . . . 1104--1113
              James W. King and   
              Stephen P. Molnar   A study of ring-substituent influence on
                                  pharmacological activity in a series of
                                  phenethylamine-type psychedelics . . . . 1114--1121
                  Peter Winkler   Electron interaction in weakly confining
                                  quantum dot potentials . . . . . . . . . 1122--1130
                    J. V. Ortiz   Brueckner orbitals, Dyson orbitals, and
                                  correlation potentials . . . . . . . . . 1131--1135
          Donald G. Truhlar and   
                  Jiali Gao and   
       Mireia Garcia-Viloca and   
         Cristobal Alhambra and   
              Jose Corchado and   
          Maria Luz Sanchez and   
                Tina D. Poulsen   Ensemble-averaged variational transition
                                  state theory with optimized
                                  multidimensional tunneling for enzyme
                                  kinetics and other condensed-phase
                                  reactions  . . . . . . . . . . . . . . . 1136--1152
            Irene Burghardt and   
     Klaus B. Mòller and   
      Gérard Parlant and   
        Lorenz S. Cederbaum and   
                Eric R. Bittner   Quantum hydrodynamics: Mixed states,
                                  dissipation, and a new hybrid
                                  quantum-classical approach . . . . . . . 1153--1162
                 P. Delaney and   
                    J. C. Greer   Quantum electronic transport in a
                                  configuration interaction basis  . . . . 1163--1169
            E. A. Boudreaux and   
                      E. Baxter   More QR-SCMEH-MO calculations on group
                                  VIB transition metal molecules, M$_2$ (M
                                  = Cr, Mo, W, Sg): Valence and
                                  valence-core effects . . . . . . . . . . 1170--1178
           Shusuke Yamanaka and   
             Daisuke Yamaki and   
                 Ryo Takeda and   
               Hidemi Nagao and   
              Kizashi Yamaguchi   $J$-model for magnetism and
                                  superconductivity of triangular, kagome,
                                  and related spin lattice systems . . . . 1179--1196


International Journal of Quantum Chemistry
Volume 101, Number 1, 2005

                   Xin Chen and   
                     M. Thachuk   Ground and first-excited global
                                  potential energy surfaces of the
                                  H$_2$O$^+$He complex: Predictions of ion
                                  mobilities . . . . . . . . . . . . . . . 1--7
   Ramon Carbó-Dorca and   
          Xavier Gironés   Foundation of quantum similarity
                                  measures and their relationship to QSPR:
                                  Density function structure,
                                  approximations, and application examples 8--20
                Yue-Ying Qi and   
               Xue-Shen Liu and   
                   Pei-Zhu Ding   Continuum eigen-functions of $1$-D
                                  time-independent Schrödinger equation
                                  solved by symplectic algorithm . . . . . 21--26
            S. Mukhopadhyay and   
               K. Bhattacharyya   Confined systems and the modified virial
                                  theorem from semiclassical
                                  considerations . . . . . . . . . . . . . 27--32
               Qing-An Qiao and   
             Zheng-Ting Cai and   
              Da-Cheng Feng and   
               Yuan-Sheng Jiang   Theoretical study of one-carbon unit
                                  transfer between methyl-AICA and
                                  N$^1$-methyl-N$^1$-acryloyl-formamide    33--39
           Fillmore Freeman and   
                Nina Asgari and   
            Behrooz Entezam and   
          Faranak Gomarooni and   
                 Jolene Mac and   
            Monet H. Nguyen and   
           Nhu N. T. Nguyen and   
             Thao P. Nguyen and   
               Ngoc B. Pham and   
            Perveen Sultana and   
           Timothy S. Welch and   
             Bagrat A. Shainyan   Computational study of sulfoxides of
                                  thiacyclohexane, 4-silathiacyclohexane,
                                  4-fluoro-4-silathiacyclohexane, and
                                  4,4-difluoro-4-silathiacyclohexane:
                                  Relative energies of conformations and
                                  sulfinyl oxygen stabilized
                                  pentacoordinate silicon in boat and
                                  twist structures . . . . . . . . . . . . 40--54
                In-Sun Jeon and   
                Doo-Sik Ahn and   
              Sung-Woo Park and   
                Sungyul Lee and   
                    Bongsoo Kim   Structures and isomerization of neutral
                                  and zwitterion serine--water clusters:
                                  Computational study  . . . . . . . . . . 55--66
             Ajay Chaudhari and   
            Prabhat K. Sahu and   
                  Shyi-Long Lee   Density functional theory study of
                                  formaldehyde oligomers . . . . . . . . . 67--72
                      Henk Buck   Quantum chemical study of alternating
                                  N/B and N/C $ \pi $ bonds in (un)charged
                                  even-membered 4 n and 4 n +2 cyclic
                                  systems and their related open systems   73--83
                   M. Korek and   
                      G. Younes   Electronic transition moment with
                                  spin-orbit coupling of the molecular ion
                                  KRb$^+$  . . . . . . . . . . . . . . . . 84--89
                Nina M. Ivanova   Ab initio study of reactions of
                                  1-halogen-3-methoxy-1-propynes with
                                  Grignard reagent . . . . . . . . . . . . 90--96
             Ajay Chaudhari and   
            Prabhat K. Sahu and   
                  Shyi-Long Lee   Hydrogen bonding interaction in
                                  sarcosine--water complex using ab initio
                                  and DFT method . . . . . . . . . . . . . 97--103
                Hua-Jie Zhu and   
                     Yi Ren and   
                    Jie Ren and   
                    San-Yan Chu   Theoretical investigation of ion pair
                                  S$_N$ 2 reactions of alkali
                                  isothiocyanates with alkyl halides. Part
                                  1. Reaction of lithium isothiocyanate
                                  and methyl fluoride with inversion
                                  mechanism  . . . . . . . . . . . . . . . 104--112
               Hongmei Zhao and   
                    Kun Liu and   
                    Siyu Ma and   
                      Zonghe Li   Theoretical study of stabling function
                                  of the NO to the (CH$_3$)$_3$ CO $ \cdot
                                  $ radical  . . . . . . . . . . . . . . . 113--117
           Fillmore Freeman and   
                Nina Asgari and   
            Behrooz Entezam and   
          Faranak Gomarooni and   
                 Jolene Mac and   
            Monet H. Nguyen and   
           Nhu N. T. Nguyen and   
             Thao P. Nguyen and   
               Ngoc B. Pham and   
            Perveen Sultana and   
           Timothy S. Welch and   
             Bagrat A. Shainyan   Erratum: Computational study of
                                  sulfoxides of thiacyclohexane,
                                  4-silathiacyclohexane,
                                  4-fluoro-4-silathiacyclohexane, and
                                  4,4-difluoro-4-silathiacyclohexane:
                                  Relative energies of conformations and
                                  sulfinyl oxygen stabilized
                                  pentacoordinate silicon in boat and
                                  twist structures, International Journal
                                  of Quantum Chemistry (2005)  . . . . . . 118--118

International Journal of Quantum Chemistry
Volume 101, Number 2, 2005

           Bholanath Mandal and   
             Manas Banerjee and   
              Asok K. Mukherjee   Construction of characteristic
                                  polynomial of reciprocal graphs from the
                                  number of pendant vertices . . . . . . . 119--126
          Sérgio Azevedo   Influence of the electric field on a
                                  particle in a space with a disclination  127--130
         Pavol Ba\vnacký   Nonadiabatic sudden increase of the
                                  cooperative kinetic effect at lattice
                                  energy stabilization---Microscopic
                                  mechanism of superconducting state
                                  transition: Model study of MgB$_2$ . . . 131--152
                Mei-Yu Zhao and   
             Qing-Tian Meng and   
              Ting-Xian Xie and   
                  Ke-Li Han and   
                   Guo-Zhong He   Nonadiabatic photodissociation dynamics  153--159
                 Xiufang Xu and   
                 Yumei Xing and   
                   Xia Yang and   
              Guichang Wang and   
               Zunsheng Cai and   
             Zhenfeng Shang and   
                Yinming Pan and   
                 Xuezhuang Zhao   Theoretical study of structure and
                                  stability of fullerene derivative:
                                  C$_{50}$O  . . . . . . . . . . . . . . . 160--168
               Bingcong Gou and   
                       Fei Wang   Weakly bound triatomic $^4$He$_2^3$He
                                  and $^3$He$_2^4$He molecules . . . . . . 169--173
                 Daoming Lu and   
                  Liping Lu and   
                    Jialun Ping   Application of algebraic method to the
                                  high overtones of C$_6$H$_6$ and
                                  C$_6$D$_6$ . . . . . . . . . . . . . . . 174--185
                   A. Bende and   
     Á. Vibók and   
        G. J. Halász and   
                       S. Suhai   Theoretical study of hydrogen bonds
                                  between acetylene and selected proton
                                  donor systems  . . . . . . . . . . . . . 186--200
          I. Ròeggen and   
                      L. Veseth   Interatomic potential for the X\,$^1
                                  \Sigma $ state of Be$_2$, revisited  . . 201--210
                   Yanju Ji and   
                Yueyuan Xia and   
               Mingwen Zhao and   
                    Feng Li and   
                     Boda Huang   Reactions of $ \cdot $OH with thymine
                                  studied using density functional theory  211--218
                 Qianshu Li and   
                    Yi Zhao and   
                  Wenguo Xu and   
                         Nan Li   Structure and stability of B$_8$
                                  clusters . . . . . . . . . . . . . . . . 219--229
             Edoardo Apr\`a and   
            Emily A. Carter and   
          Alessandro Fortunelli   Erratum: Separability between valence
                                  and conduction bands in transition metal
                                  clusters . . . . . . . . . . . . . . . . 230--230

International Journal of Quantum Chemistry
Volume 101, Number 3, 2005

                  K. D. Sen and   
                F. Javier Luque   First-order correlation-kinetic
                                  contribution to Kohn--Sham exchange
                                  charge density function in atoms, using
                                  quantal density functional theory
                                  approach . . . . . . . . . . . . . . . . 231--238
               Ralph G. Pearson   Self-consistent shielding in atoms and
                                  molecules  . . . . . . . . . . . . . . . 239--245
 María Belén Ruiz   Hylleraas method for many-electron
                                  atoms. I. The Hamiltonian  . . . . . . . 246--260
 María Belén Ruiz   Hylleraas method for many-electron
                                  atoms. II. Integrals over wave functions
                                  with one interelectronic coordinate  . . 261--273
                   V. Gineityte   Block-diagonalization problem for the
                                  common Hückel-type Hamiltonian matrix of
                                  alternant hydrocarbons and its
                                  nonperturbative solution . . . . . . . . 274--282
            Joel F. Liebman and   
                Zelek S. Herman   Where are the angles? Angular dependence
                                  (and independence) of orbitals and
                                  functions  . . . . . . . . . . . . . . . 283--286
      Ágnes Szabados and   
  Péter R. Surján   Size dependence of Feenberg scaling  . . 287--290
              A. Chenaghlou and   
                      H. Fakhri   Supersymmetry approaches to the radial
                                  bound states of the hydrogen-like atoms  291--304
                 Shihai Yan and   
                 Yuxiang Bu and   
                    Lixiang Sun   Theoretical prediction of the contact
                                  distance dependence of the electron
                                  transfer reactivity of the ClO/ClO$^-$
                                  coupling system  . . . . . . . . . . . . 305--319
            M. R. Eskandari and   
                      B. Rezaie   Calculation of the ground-state energy
                                  and studies of other properties of
                                  exotic helium atoms with the use of
                                  boundary conditions of wave function . . 320--324
            J. Pitarch-Ruiz and   
             S. Evangelisti and   
                      D. Maynau   Local orbitals for the study of the $
                                  \pi $ $ \rightarrow $ $ \pi $ *
                                  excitation in polyenes . . . . . . . . . 325--333
                 J. P. Wang and   
                  C. J. Niu and   
                       Z. J. Wu   Geometries and electronic structures of
                                  W$_4$ and W clusters . . . . . . . . . . 334--339
                 Dongmei Du and   
                  Aiping Fu and   
                   Zhengyu Zhou   Theoretical study of chiral
                                  discrimination in the hydrogen bonding
                                  complexes of the hydrazine dimer . . . . 340--347

International Journal of Quantum Chemistry
Volume 101, Number 4, 2005

        Roman F. Nalewajski and   
        El\.zbieta Broniatowska   Entropy/information indices of the
                                  ``stockholder'' atoms-in-molecules . . . 349--362
               D. Moncrieff and   
                      S. Wilson   Computational linear dependence in
                                  molecular electronic structure
                                  calculations using universal basis sets  363--371
            Georg Schreckenbach   Density functional calculations of
                                  $^{19}$F and $^{235}$U NMR chemical
                                  shifts in uranium (VI) chloride
                                  fluorides UF$_{6 - n}$Cl$_n$: Influence
                                  of the relativistic approximation and
                                  role of the exchange-correlation
                                  functional . . . . . . . . . . . . . . . 372--380
                   Yuhui Qu and   
               Xiufang Bian and   
               Hongwei Tang and   
                    Pengchao Si   Theoretical study of energies,
                                  structures, and vibrational spectra of
                                  the carbonic acid--hydroperoxy radical
                                  complexes  . . . . . . . . . . . . . . . 381--388
                      Henk Buck   Charge at the migrating hydrogen in the
                                  transition state of hydride transfer
                                  reactions from CH groups to hydride
                                  acceptors. Dynamics of the redox-couple
                                  NADH-NAD$^+$ . . . . . . . . . . . . . . 389--395
       José M. Amero and   
      Gabriel J. Vázquez   Electronic structure of NH$^+$: An ab
                                  initio study . . . . . . . . . . . . . . 396--410
       Michael C. Böhm and   
                Joachim Schulte   Superconducting first-order pairing:
                                  Finite-temperature simulations . . . . . 411--449
                L. E. Panin and   
             V. G. Kunitsyn and   
                  F. V. Tusikov   Effect of glucocorticoids and their
                                  complexes with apolipoprotein A-I on the
                                  secondary structure of eukaryotic DNA    450--467

International Journal of Quantum Chemistry
Volume 101, Number 5, 2005

                Walter Kohn and   
              Andreas Savin and   
             Carsten A. Ullrich   Hohenberg--Kohn theory including spin
                                  magnetism and magnetic fields  . . . . . 20--21
               P. Geerlings and   
                F. De Proft and   
                 C. Van Alsenoy   Preface: X International Conference on
                                  the Applications of Density Functional
                                  Theory in Chemistry and Physics 7--12
                                  September 2003, Brussels, Belgium  . . . 469--471
                      Anonymous   List of participants . . . . . . . . . . 472--492
                    N. H. March   Next generation of ab initio energy
                                  density functionals: Thoughts and facts
                                  from solvable models . . . . . . . . . . 494--505
     Gábor I. Csonka and   
         Adrienn Ruzsinszky and   
                Jianmin Tao and   
                 John P. Perdew   Energies of organic molecules and atoms
                                  in density functional theory . . . . . . 506--511
           Nils Erik Dahlen and   
         Robert Van Leeuwen and   
                  Ulf Von Barth   Variational energy functionals of the
                                  Green function tested on molecules . . . 512--519
              Paul W. Ayers and   
       James S. M. Anderson and   
           Libero J. Bartolotti   Perturbative perspectives on the
                                  chemical reaction prediction problem . . 520--534
                    M. Yang and   
                   P. Senet and   
                 C. Van Alsenoy   DFT study of polarizabilities and dipole
                                  moments of water clusters  . . . . . . . 535--542
               Marcin Dulak and   
           Tomasz A. Wesolowski   The basis set effect on the results of
                                  the minimization of the total energy
                                  bifunctional $ E = [\rho_A, \rho_B] $    543--549
                   P. Blaha and   
                 K. Schwarz and   
                P. Novák   Electric field gradients in cuprates:
                                  Does LDA+U give the correct charge
                                  distribution?  . . . . . . . . . . . . . 550--556
         Matthias Ernzerhof and   
                     Min Zhuang   A density functional method for the
                                  calculation of the zero-voltage
                                  conductance of molecular electronic
                                  devices  . . . . . . . . . . . . . . . . 557--563
              Ralph Gebauer and   
                    Roberto Car   Electron transport with dissipation: A
                                  quantum kinetic approach . . . . . . . . 564--571
              Arup Banerjee and   
          Jochen Autschbach and   
                    Tom Ziegler   A gauge-origin independent expression
                                  for the Verdet constant within the
                                  time-dependent density functional theory 572--578
             John F. Dobson and   
                   Jun Wang and   
           Bradley P. Dinte and   
             Keith McLennan and   
                     Hung M. Le   Soft cohesive forces . . . . . . . . . . 579--598
             D. C. Langreth and   
                    M. Dion and   
                 H. Rydberg and   
           E. Schröder and   
               P. Hyldgaard and   
                B. I. Lundqvist   Van der Waals density functional theory
                                  with applications  . . . . . . . . . . . 599--610
             Philip Coppens and   
           Irina V. Novozhilova   DFT calculations of light-induced
                                  excited states and comparison with
                                  time-resolved crystallographic results   611--623
                 C. Lecomte and   
                 B. Guillot and   
                  C. Jelsch and   
                    A. Podjarny   Frontier example in experimental charge
                                  density research: Experimental
                                  electrostatics of proteins . . . . . . . 624--634

International Journal of Quantum Chemistry
Volume 101, Number 6, 2005

               Y. M. Niquet and   
                   M. Fuchs and   
                       X. Gonze   Avoiding asymptotic divergence of the
                                  potential from orbital- and
                                  energy-dependent exchange-correlation
                                  functionals  . . . . . . . . . . . . . . 635--644
            Carlos Fiolhais and   
                  L. M. Almeida   Surface energies of simple metals from
                                  slabs: Comparison of
                                  exchange-correlation density functionals 645--650
               I. A. Howard and   
                    N. H. March   Fermion particle density equations in
                                  relation to relativistic density
                                  functional theory  . . . . . . . . . . . 651--657
                 Ryo Takeda and   
           Shusuke Yamanaka and   
              Kizashi Yamaguchi   Fractional occupation number approaches
                                  for CAS (2,2) systems based on
                                  second-order density . . . . . . . . . . 658--665
                   P. Umari and   
            Alfredo Pasquarello   Density functional theory with finite
                                  electric field . . . . . . . . . . . . . 666--670
                 M. Sulpizi and   
          U. F. Röhrig and   
                  J. Hutter and   
               U. Rothlisberger   Optical properties of molecules in
                                  solution via hybrid TDDFT/MM simulations 671--682
                     M. E. Beck   Estimation of physiologically perceived
                                  color from TDDFT-derived excitation
                                  spectra  . . . . . . . . . . . . . . . . 683--689
            P. K. Chattaraj and   
                  U. Sarkar and   
           R. Parthasarathi and   
                 V. Subramanian   DFT study of some aliphatic amines using
                                  generalized philicity concept  . . . . . 690--702
                Piotr Ordon and   
              Ludwik Komorowski   DFT energy derivatives and their
                                  renormalization in molecular vibrations  703--713
               Jacek Korchowiec   Role of charge-transfer effects in
                                  regioselectivity . . . . . . . . . . . . 714--721
               P. Geerlings and   
                    G. Boon and   
             C. Van Alsenoy and   
                    F. De Proft   Density functional theory and quantum
                                  similarity . . . . . . . . . . . . . . . 722--732
           Luigi Delle Site and   
                    Kurt Kremer   Multiscale modeling of polymers on a
                                  surface: From ab initio density
                                  functional calculations of molecular
                                  adsorption to large-scale properties . . 733--739
     E. M. Fernández and   
                J. M. Soler and   
        I. L. Garzón and   
            L. C. Balbás   Trends in the structure and bonding of
                                  neutral and charged noble metal clusters 740--745
                 Petr Toman and   
 Stanislav Ne\vsp\ocircurek and   
               Jae Won Jang and   
                  Cheol Eui Lee   Oligo[methyl(phenyl)silane] ion--radical
                                  conformations calculated by the B3LYP
                                  method . . . . . . . . . . . . . . . . . 746--752
                Claude Daul and   
       Cédrick Rauzy and   
           Silvio Decurtins and   
              Patrick Franz and   
                 Andreas Hauser   DFT study of mixed-valent Mn(II/III)
                                  hexacyanide clusters . . . . . . . . . . 753--760
          V. Van Speybroeck and   
                 E. Pauwels and   
                 F. Stevens and   
                 F. Callens and   
                   M. Waroquier   Study of radical defects in crystalline
                                  lattices from first-principles molecular
                                  dynamics simulations . . . . . . . . . . 761--769
P. Rodríguez-Hernández and   
                A. Muñoz   Theoretical study of the
                                  pressure-induced structural phase
                                  transition of ScSb and YSb . . . . . . . 770--773
               Yasuteru Shigeta   Optimized effective potential method at
                                  finite temperature: An application to
                                  superconductivity  . . . . . . . . . . . 774--782
               Emilio Orgaz and   
                  Andrea Aburto   Bonding properties of the new
                                  zintl-phase hydrides . . . . . . . . . . 783--792
            G.-M. Rignanese and   
             X. Rocquefelte and   
                   X. Gonze and   
            Alfredo Pasquarello   Titanium oxides and silicates as high-$
                                  \kappa $ dielectrics: A first-principles
                                  investigation  . . . . . . . . . . . . . 793--801
                  I. Vieito and   
                M. Iglesias and   
 J. M. García-Lastra and   
             J. A. Aramburu and   
                      M. Moreno   Molecular impurities in crystals:
                                  (ReO$_4$)$^{2-}$ Jahn--Teller ion in KCl 802--806
                A. V. Larin and   
             V. S. Parbuzin and   
              D. P. Vercauteren   Cumulative coordinate technique for
                                  approximation of high atomic multipole
                                  moments of aluminophosphate sieves on
                                  the basis of electron densities
                                  calculated with DFT methods  . . . . . . 807--818
         Alessandro Bencini and   
                 Federico Totti   DFT description of the magnetic
                                  structure of polynuclear
                                  transition-metal clusters: The complexes
                                  [\{[\{Cu(bpca)$_2$ (H$_2$O)$_2$ \} \}\{
                                  \}\{Cu(NO$_3$)$_2$ \} \}$_2$], (bpca =
                                  Bis(2-pyridylcarbonyl)amine), and
                                  [Cu(DBSQ)(C$_2$H$_5$O)]$_2$, (DBSQ =
                                  3,5-di-tert-butyl-semiquinonato) . . . . 819--825
          Christine Frayret and   
       Antoine Villesuzanne and   
            Michel Pouchard and   
                    Samir Matar   Density functional theory calculations
                                  on microscopic aspects of oxygen
                                  diffusion in ceria-based materials . . . 826--839
    Valérie Cavillot and   
            Beno\^\it Champagne   Simulation of UV/visible absorption
                                  spectra of ($ \alpha
                                  $-diimine)nickel(II) catalysts by
                                  time-dependent density functional theory 840--848
              Daniel Sebastiani   Crystalline diamond polymorphs analyzed
                                  with first-principles $^{13}$C NMR
                                  chemical shift calculations  . . . . . . 849--853
                Fabien Tran and   
          Tomasz A. Weso\lowski   Theoretical study of neutral and
                                  cationic complexes involving phenol  . . 854--859
    José R. B. Gomes and   
  Manuel A. V. Ribeiro Da Silva   Density functional theory study on the
                                  thermodynamic properties of aminophenols 860--868
          O. Kh. Poleshchuk and   
           E. L. Shevchenko and   
             V. Branchadell and   
                    M. Lein and   
                    G. Frenking   Energy analysis of the chemical bond in
                                  group IV and V complexes: A density
                                  functional theory study  . . . . . . . . 869--877
          Sarah L. Hinchley and   
              Derek A. Wann and   
             David W. H. Rankin   Structure by theory and experiment: One
                                  nationality, two languages . . . . . . . 878--884


International Journal of Quantum Chemistry
Volume 102, Number 1, 2005

         L. G. M. De Macedo and   
              R. C. Barbosa and   
              A. B. F. da Silva   Highly accurate relativistic universal
                                  Gaussian basis set for
                                  Dirac--Fock--Breit calculations  . . . . 1--7
           Yoshishige Okuno and   
                 Shinro Mashiko   Convenient expression of the rate
                                  constant for nonadiabatic transition . . 8--18
                    D. Rees and   
                     G. G. Hall   Cubature grids . . . . . . . . . . . . . 19--30
          Ma\lgorzata Bancewicz   The derivation of the characteristic
                                  function and the spectral density
                                  distribution of a Hamiltonian of
                                  $N$-coupled Morse oscillators: The large
                                  $N$-limit  . . . . . . . . . . . . . . . 31--37
              Lionello Pogliani   Model of the physical properties of
                                  halides with complete graph-based
                                  indices  . . . . . . . . . . . . . . . . 38--52
                    Ming Li and   
              Dianyong Tang and   
               Xiaoling Luo and   
                       Wei Shen   Mechanism of asymmetric hydrogenation of
                                  enamides with [Rh(BisP*)]$^+$ catalyst:
                                  Model DFT study  . . . . . . . . . . . . 53--63
               I. A. Howard and   
                    N. H. March   Slater's nonlocal exchange potential and
                                  beyond . . . . . . . . . . . . . . . . . 64--71
                  Ya-Hui Hu and   
                    Ming-Der Su   Theoretical examination of substituent
                                  effects on the stabilization of a SnY (Y
                                  $=$ Sb and Bi) multiple bond . . . . . . 72--79
                  R. Takeda and   
                S. Yamanaka and   
                   K. Yamaguchi   Spin--orbit coupling of spin-frustrated
                                  systems  . . . . . . . . . . . . . . . . 80--89
                Mario Piris and   
                     Peter Otto   Natural orbital functional for
                                  correlation in polymers  . . . . . . . . 90--97
                 M. N. Huda and   
                      A. K. Ray   Density functional study of O$_2$
                                  adsorption on (100) surface of $ \gamma
                                  $-uranium  . . . . . . . . . . . . . . . 98--105
             Ajay Chaudhari and   
                  Shyi-Long Lee   Density functional study of
                                  hydrogen-bonded acetonitrile--water
                                  complex  . . . . . . . . . . . . . . . . 106--111
    R. Rajeswarapalanichamy and   
                    K. Iyakutti   Antiferromagnetic phase of a 2-D Wigner
                                  crystal  . . . . . . . . . . . . . . . . 112--117

International Journal of Quantum Chemistry
Volume 102, Number 2, 2005

            Mihail Atanasov and   
       Cédrick Rauzy and   
                Pio Baettig and   
                    Claude Daul   Calculation of spin-orbit coupling
                                  within the LFDFT: Applications to
                                  [NiX$_4$]$^2 - $ (X = F$^-$, Cl$^-$,
                                  Br$^-$, I$^-$) . . . . . . . . . . . . . 119--131
                C. Amovilli and   
                    N. H. March   Pair density related to one-electron
                                  information for the ground state of
                                  spin-compensated two-electron systems    132--138
      Anbarasan Kalaiselvan and   
 Ponnambalam Venuvanalingam and   
               Jordi Poater and   
                  Miquel Sol\`a   Ab initio and DFT modeling of
                                  stereoselective deamination of
                                  aziridines by nitrosyl chloride  . . . . 139--146
               Shi-Hai Dong and   
                Guo-Hua Sun and   
               M. Lozada-Cassou   Dirac equation with a Coulomb plus
                                  scalar potential in $ D + 1 $ dimensions 147--157
                    B. Saha and   
                  A. N. Sil and   
                  A. K. Das and   
                P. K. Mukherjee   Energy levels of two interacting
                                  particles in an anharmonic potential . . 158--164
              Yi-Quan Zhang and   
              Cheng-Lin Luo and   
                         Zhi Yu   Magnetic exchange interactions in
                                  cyano-bridged Mo$^{III}$ binuclear
                                  complexes: Broken-symmetry and density
                                  functional theory calculations . . . . . 165--173
             Ajay Chaudhari and   
                  Shyi-Long Lee   Density functional theory study of
                                  contribution of many-body energies to
                                  binding energy for alanine-(water)$_4$
                                  complex  . . . . . . . . . . . . . . . . 174--177
                    S. El-Taher   Ab initio and DFT investigation of the
                                  structures and properties of
                                  chloromethyl and chlorofluoromethyl
                                  peroxyl radicals . . . . . . . . . . . . 178--188
                Rita Kakkar and   
             Mallika Pathak and   
                  Preeti Chadha   Theoretical study of unimolecular
                                  rearrangements of vinylidenes to
                                  acetylenes . . . . . . . . . . . . . . . 189--199
              Carlos Romero and   
           Lioudmila Fomina and   
                 Serguei Fomine   How important is the dispersion
                                  interaction for
                                  cyclobis(paraquat-$p$-phenylene)-based
                                  molecular ``shuttles''? A theoretical
                                  study  . . . . . . . . . . . . . . . . . 200--208
          Miroslav Medve\vd and   
                 Jozef Noga and   
            Denis Jacquemin and   
              Eric A. Perp\`ete   Longitudinal NLO properties of
                                  C$_2$H$_2$, HCCF, and C$_2$F$_2$:
                                  Electron correlation and vibration
                                  effects  . . . . . . . . . . . . . . . . 209--223
                 Xue-Hai Ju and   
               He-Ming Xiao and   
                    Li-Tao Chen   Periodic DFT approach to benzotrifuroxan
                                  crystal  . . . . . . . . . . . . . . . . 224--229
           Hiroto Tachikawa and   
                  Tetsuji Iyama   DFT and direct ab initio MD calculations
                                  of the gas hydrate: Hydrogen molecule
                                  trapped in water cluster (H$_2$O)$_{12}$ 230--238

International Journal of Quantum Chemistry
Volume 102, Number 3, 2005

              Min-Hsien Liu and   
                 Cheng Chen and   
                  Yaw-Shun Hong   Theoretical study of ANTO molecular
                                  systems: Causes of insensitivity of the
                                  energetic compound NTO . . . . . . . . . 239--249
        Cleanthes A. Nicolaides   On calculations of correlated wave
                                  functions with heavy configurational
                                  mixing . . . . . . . . . . . . . . . . . 250--264
           O. L. De Santana and   
               A. A. S. Da Gama   Green's function calculation of
                                  through-bond electronic coupling in
                                  donor--bridge--acceptor model systems
                                  II: Importance factors applied to atomic
                                  sites  . . . . . . . . . . . . . . . . . 265--274
              Feng-Ling Liu and   
              Jian-Xia Zhao and   
                   Ying Xie and   
                   Lian-Hua Dai   Theoretical study of two
                                  C$_{30}$H$_{20}$ isomers with a
                                  dodecahedrane cage and two pentaprismane
                                  cages sharing two pentagons  . . . . . . 275--281
               P. C. Mishra and   
                A. K. Singh and   
                       S. Suhai   Interaction of singlet oxygen and
                                  superoxide radical anion with guanine
                                  and formation of its mutagenic
                                  modification 8-oxoguanine  . . . . . . . 282--301
               J. D. Santos and   
                   E. Longo and   
                M. E. Banja and   
          V. A. A. Espinoza and   
                     C. A. Taft   A theoretical investigation of the
                                  interaction between H, Li, Na, K, and
                                  fullerenes . . . . . . . . . . . . . . . 302--312
             S. A. Malinovskaya   Pulse function for control of the
                                  coherent excitation in stimulated Raman
                                  spectroscopy . . . . . . . . . . . . . . 313--317
                  Ai Suzuki and   
         Parasuraman Selvam and   
          Tomonori Kusagaya and   
             Seiichi Takami and   
                Momoji Kubo and   
              Akira Imamura and   
                 Akira Miyamoto   Chemical reaction dynamics of PeCB and
                                  TCDD decomposition: A tight-binding
                                  quantum chemical molecular dynamics
                                  study with first-principles
                                  parameterization . . . . . . . . . . . . 318--327
              Stefano Corni and   
        Francesca De Rienzo and   
             Rosa Di Felice and   
                 Elisa Molinari   Role of the electronic properties of
                                  azurin active site in the
                                  electron-transfer process  . . . . . . . 328--342
                A. K. Singh and   
                   P. C. Mishra   Mismatch base pairing of the mutagen
                                  8-oxoguanine and its derivatives with
                                  adenine: A theoretical search for
                                  possible antimutagenic agents  . . . . . 343--351

International Journal of Quantum Chemistry
Volume 102, Number 4, 2005

              J. Makarewicz and   
                 V. N. Glushkov   Efficient generation of distributed
                                  spherical Gaussian basis sets for
                                  molecules  . . . . . . . . . . . . . . . 353--367
                 Kakali Sen and   
                Samita Basu and   
        Dhananjay Bhattacharyya   Ab initio QM/MM study of excited state
                                  electron transfer between pyrene and
                                  4,4$^\prime
                                  $-bis(dimethylamino)-diphenylmethane
                                  with different solvent systems: Role of
                                  hydrogen bonding within solvent
                                  molecules  . . . . . . . . . . . . . . . 368--378
   Maíra A. Carvalho and   
João Bosco P. Da Silva and   
           Marcelo Z. Hernandes   Principal component analysis of the
                                  effects of wavefunction modification on
                                  the electrostatic potential of indole    379--386
              L. L. Griffin and   
                    Jian Wu and   
                D. J. Klein and   
              T. G. Schmalz and   
                    L. Bytautas   Scaling behavior of ground-state energy
                                  cluster expansion for linear polyenes    387--397
              Min-Hsien Liu and   
                 Cheng Chen and   
                  Yaw-Shun Hong   Theoretical study of the unimolecular
                                  decomposition mechanisms of energetic
                                  TNAD and TNAZ explosives . . . . . . . . 398--408
                 F. Stevens and   
               H. Vrielinck and   
                 F. Callens and   
                 E. Pauwels and   
          V. Van Speybroeck and   
                   M. Waroquier   Ab initio EPR study of S and Se defects
                                  in alkali halides  . . . . . . . . . . . 409--414
                 Yufang Liu and   
                    Heng Ma and   
                   Houju Xu and   
                Jinfeng Sun and   
                       Keli Han   Study of the molecular configuration and
                                  the dipole moment in fluorinated liquid
                                  crystals . . . . . . . . . . . . . . . . 415--421
               Zs. Szekeres and   
            F. Bogár and   
                       J. Ladik   B3LYP, BLYP and PBE DFT band structures
                                  of the nucleotide base stacks  . . . . . 422--426
             P. Selvarengan and   
                 P. Kolandaivel   Study of metal ions (Na$^+$, K$^+$)
                                  interaction with different conformations
                                  of glycine molecule  . . . . . . . . . . 427--434
             P. S. Kushwaha and   
                   P. C. Mishra   Binding of singlet oxygen with a stacked
                                  guanine dimer  . . . . . . . . . . . . . 435--442
         Luis Rincón and   
             Rafael Almeida and   
      David García Aldea   Many-body energy decomposition analysis
                                  of cooperativity in hydrogen fluoride
                                  clusters . . . . . . . . . . . . . . . . 443--453
              K. Van Cauter and   
               K. Hemelsoet and   
          V. Van Speybroeck and   
             M. F. Reyniers and   
                   M. Waroquier   Comparative study of kinetics and
                                  reactivity indices of free radical
                                  polymerization reactions . . . . . . . . 454--460
                Xiu-Li Dong and   
              Zheng-Yu Zhou and   
               Lai-Jin Tian and   
                      Gang Zhao   Density functional study of
                                  HO(H$_2$O)$_n$ $ (n = {\rm 1 - - 3})$
                                  clusters . . . . . . . . . . . . . . . . 461--469
                      Anonymous   Announcements  . . . . . . . . . . . . . 470--470

International Journal of Quantum Chemistry
Volume 102, Number 5, 2005

         N. Yngve Öhrn and   
                  John R. Sabin   In memory of John A. Pople (1925--2004)  471--472
                Xuehe Zheng and   
         Dmitry M. Medvedev and   
        Alexei A. Stuchebrukhov   Does internal water influence electron
                                  tunneling in proteins? Example of
                                  cytochrome c oxidase . . . . . . . . . . 473--479
                 Harry L. Price   Correlating the positional reactivity of
                                  a masked electrophilic center to the
                                  topology of the electron density . . . . 480--488
              J. Catalán   On the molecular structure that produces
                                  the phosphorescence of 7-azaindole . . . 489--497
        Patricio Fuentealba and   
            Luis Padilla-Campos   Electronic properties of small
                                  bimetallic Li$_n$Cu$_m$ $ (n, m \leq 4)$
                                  clusters. A comparison with Li$_n$ and
                                  Cu$_n$ clusters  . . . . . . . . . . . . 498--505
                A. M. Mebel and   
              T. S. Zyubina and   
               Y. A. Dyakov and   
             A. D. Bandrauk and   
                      S. H. Lin   Potential energy surfaces in Coulomb
                                  explosion of polyatomic molecules:
                                  Benzene and cyclohexane trications and
                                  acetylene dication . . . . . . . . . . . 506--519
        Niklas Källrot and   
           Kristina Nilsson and   
           Torben Rasmussen and   
                       Ulf Ryde   Theoretical study of structure of
                                  catalytic copper site in nitrite
                                  reductase  . . . . . . . . . . . . . . . 520--541
César Augusto Fernandes De Oliveira and   
Cristiano Ruch Werneck Guimarães and   
           Heloisa De Mello and   
           Aurea Echevarria and   
    Ricardo Bicca De Alencastro   A molecular dynamics study on liquid
                                  1-octanol. Part 3. Evaluating
                                  octanol/water partition coefficients of
                                  novel thrombin inhibitors via
                                  free-energy perturbations  . . . . . . . 542--553
            Eudes E. Fileti and   
                  Sylvio Canuto   Ab initio NMR study of the isomeric
                                  hydrogen-bonded methanol--water
                                  complexes  . . . . . . . . . . . . . . . 554--564
              Mary Beth Day and   
          Karl N. Kirschner and   
              George C. Shields   Pople's Gaussian-3 model chemistry
                                  applied to an investigation of
                                  (H$_2$O)$_8$ water clusters  . . . . . . 565--572
                Neepa T. Maitra   Memory formulas for perturbations in
                                  time-dependent density functional theory 573--581
              A. V. Luzanov and   
                  O. V. Prezhdo   Irreducible charge density matrices for
                                  analysis of many-electron wave functions 582--601
                   R. K. Nesbet   Unrestricted Hartree--Fock then and now  602--605
                    D. Fuks and   
                  A. Strutz and   
                         A. Kiv   Bonding of Cr and V in FeAl B2 phase . . 606--611
                  L. Jensen and   
           Piet Th. Van Duijnen   Refractive index and third-order
                                  nonlinear susceptibility of C$_{60}$ in
                                  the condensed phase calculated with the
                                  discrete solvent reaction field model    612--619
               D. R. Alcoba and   
             F. J. Casquero and   
                  L. M. Tel and   
     E. Pérez-Romero and   
                   C. Valdemoro   Convergence enhancement in the iterative
                                  solution of the second-order contracted
                                  Schrödinger equation  . . . . . . . . . . 620--628
               D. R. Alcoba and   
                   C. Valdemoro   Spin structure and properties of the
                                  correlation matrices corresponding to
                                  pure spin states: Controlling the
                                  $S$-representability of these matrices   629--644
            Anton S. Petrov and   
       Joni Funseth-Smotzer and   
                 George R. Pack   Computational study of dimethyl
                                  phosphate anion and its complexes with
                                  water, magnesium, and calcium  . . . . . 645--655
               Kah Chun Lau and   
        Mrinalini Deshpande and   
                Ravindra Pandey   A theoretical study of vibrational
                                  properties of neutral and cationic
                                  B$_{12}$ clusters  . . . . . . . . . . . 656--664
               K. Nishikawa and   
                     T. Ito and   
                K. Sugimori and   
                    Y. Ohta and   
                       H. Nagao   Laser control of proton motion in
                                  porphyrin derivative . . . . . . . . . . 665--672
              James R. Hart and   
                Ajit J. Thakkar   Moments of the electron momentum
                                  density: Requirements for ab initio and
                                  density functional theory calculations   673--683
          Francesco Sottile and   
            Fabien Bruneval and   
         A. G. Marinopoulos and   
                 L. K. Dash and   
              Silvana Botti and   
            Valerio Olevano and   
              Nathalie Vast and   
                Angel Rubio and   
                  Lucia Reining   TDDFT from molecules to solids: The role
                                  of long-range interactions . . . . . . . 684--701
           Masayoshi Nakano and   
               Ryohei Kishi and   
            Tomoshige Nitta and   
        Beno\^\it Champagne and   
                Edith Botek and   
              Kizashi Yamaguchi   Hyperpolarizability density analysis of
                                  the enhancement of second
                                  hyperpolarizability of $ \pi
                                  $-conjugated oligomers by intermolecular
                                  interaction  . . . . . . . . . . . . . . 702--710
         Jorge M. Seminario and   
                    Liuming Yan   Ab initio analysis of electron currents
                                  in thioalkanes . . . . . . . . . . . . . 711--723
                Yixuan Wang and   
              Perla B. Balbuena   Theoretical studies on cosolvation of Li
                                  ion and solvent reductive decomposition
                                  in binary mixtures of aliphatic
                                  carbonates . . . . . . . . . . . . . . . 724--733
          Alpeshkumar Malde and   
            Santosh Khedkar and   
             Evans Coutinho and   
                     Anil Saran   Geometry, transition states, and
                                  vibrational spectra of boron isostere of
                                  N-methylacetamide by ab initio
                                  calculations . . . . . . . . . . . . . . 734--742
            Uwe Birkenheuer and   
       Aleksei B. Gordienko and   
       Vladimir A. Nasluzov and   
       Monika K. Fuchs-Rohr and   
              Notker Rösch   Model density approach to the Kohn--Sham
                                  problem: Efficient extension of the
                                  density fitting technique  . . . . . . . 743--761
    Vasilios I. Teberekidis and   
     Ioannis S. K. Kerkines and   
     Constantinos A. Tsipis and   
       Petr \vCársky and   
             Aristides Mavridis   Ground states of BeC and MgC: A
                                  comparative multireference
                                  Brillouin--Wigner coupled cluster and
                                  configuration interaction study  . . . . 762--774
               Yuri Alexeev and   
          Theresa L. Windus and   
             Chang-Guo Zhan and   
                 David A. Dixon   Accurate heats of formation and
                                  acidities for H$_3$PO$_4$, H$_2$SO$_4$,
                                  and H$_2$CO$_3$ from ab initio
                                  electronic structure calculations  . . . 775--784
           Jacek Korchowiec and   
               Feng Long Gu and   
              Akira Imamura and   
            Bernard Kirtman and   
                    Yuriko Aoki   Elongation method with cutoff technique
                                  for linear SCF scaling . . . . . . . . . 785--794
                Haiyan Wang and   
            Jan Szczepanski and   
              Philip Brucat and   
                    Martin Vala   Infrared spectra and dissociation
                                  pathways of the linear carbon--sulfur
                                  clusters C$_n$S and SC$_n$S $ (n l e q
                                  29)$: Theoretical calculations . . . . . 795--805
                Haiyan Wang and   
            Jan Szczepanski and   
               Andrew Cooke and   
              Philip Brucat and   
                    Martin Vala   Vibrational absorption spectra of C$_n$S
                                  $ (n = 2, 6)$ and C$_n$S$_2$ $ (n = 7,
                                  9, 11, 13, 15)$ linear carbon--sulfur
                                  clusters . . . . . . . . . . . . . . . . 806--819
           Carlos Quintanar and   
            Reyna Caballero and   
           V. M. Castaño   Adsorption of CO on the rumpled
                                  MgO(100), MgO(100):Ni, and MgO(100):Cr
                                  surfaces: A density functional approach  820--828
             Lionel Goodman and   
               Ronald R. Sauers   Ethyl anion preferred conformation . . . 829--837
          Agnieszka Sawicka and   
  Joanna Berdys-Kocha\'nska and   
              Piotr Skurski and   
                    Jack Simons   Low-energy (0.1 eV) electron attachment
                                  S\bondS bond cleavage assisted by
                                  Coulomb stabilization  . . . . . . . . . 838--846
                    Anders Broo   Theoretical investigation of the
                                  mechanism of the intermolecular proton
                                  transfer in carbanion
                                  [1.1]ferrocenophane  . . . . . . . . . . 847--857
              Jyh Shing Lin and   
                   Wen-Chi Chou   DFT study of surface reactivity of
                                  CX$_3$I (X = H and F) with CH$_2$I$_2$
                                  to form CH$_2$CX$_2$ on the Ag(111)
                                  surface  . . . . . . . . . . . . . . . . 858--865
        Edward A. Boudreaux and   
                    Eric Baxter   Valence and valence--core interactions
                                  in transition-metal diatomic molecules   866--868
                Frank Hagelberg   Nonadiabatic evolution of electronic
                                  states by electron nuclear dynamics
                                  theory . . . . . . . . . . . . . . . . . 869--879
                   R. H. Squire   Can the Fulleride superconducting model
                                  (FSM) be extended? . . . . . . . . . . . 880--887
                 Yaoquan Tu and   
                Aatto Laaksonen   Quantum chemistry study of monomer
                                  electronic properties in water clusters
                                  and liquid water and methanol  . . . . . 888--896
                 S. A. Cruz and   
C. Díaz-García and   
                 G. Covarrubias   Statistical atomic models with complete
                                  neglect of differential overlap for the
                                  study of free and confined systems . . . 897--910
              Yongqiang Xue and   
                 Mark A. Ratner   Theoretical principles of
                                  single-molecule electronics: A chemical
                                  and mesoscopic view  . . . . . . . . . . 911--924
     Jörg Fleischhauer and   
              Gerhard Raabe and   
    Kenneth A. Klingensmith and   
           Udo Höweler and   
       Prabir K. Chatterjee and   
               Klaus Hafner and   
              Emanuel Vogel and   
                    Josef Michl   MCD of non-aromatic cyclic $ \pi
                                  $-electron systems. Part 6: Pentalenes
                                  and heptalenes . . . . . . . . . . . . . 925--939
                Frank E. Harris   Gegenbauer expansions for three-electron
                                  integrals  . . . . . . . . . . . . . . . 940--947
             P. W. Langhoff and   
                 C. L. Winstead   Spectral properties of minimal-basis-set
                                  orbitals: Implications for molecular
                                  electronic continuum states  . . . . . . 948--955
      J. M. Menéndez and   
           I. Martín and   
                  A. M. Velasco   The Stark effect in atomic Rydberg
                                  states through a quantum defect approach 956--960
                Yehuda Haas and   
               Semyon Cogan and   
                 Shmuel Zilberg   The use of elementary reaction
                                  coordinates in the search for conical
                                  intersections  . . . . . . . . . . . . . 961--970
                A. V. Larin and   
            D. N. Trubnikov and   
              D. P. Vercauteren   Improvement of X-ray diffraction
                                  geometries of water physisorbed in
                                  zeolites on the basis of periodic
                                  Hartree--Fock calculations . . . . . . . 971--979
                     Xi Lin and   
                      Ju Li and   
            Elisabeth Smela and   
                     Sidney Yip   Polaron-induced conformation change in
                                  single polypyrrole chain: An intrinsic
                                  actuation mechanism  . . . . . . . . . . 980--985
           Sergio A. Hassan and   
               Ernest L. Mehler   From quantum chemistry and the classical
                                  theory of polar liquids to continuum
                                  approximations in molecular mechanics
                                  calculations . . . . . . . . . . . . . . 986--1001
                 Anil Kumar and   
               P. C. Mishra and   
                C. S. Verma and   
          V. Renugopalakrishnan   Density functional study of the heme
                                  moiety of cytochrome c . . . . . . . . . 1002--1009
                I. Lindgren and   
              S. Salomonson and   
                 F. Möller   Construction of accurate Kohn--Sham
                                  potentials for the lowest states of the
                                  helium atom: Accurate test of the
                                  ionization-potential theorem . . . . . . 1010--1017

International Journal of Quantum Chemistry
Volume 102, Number 6, 2005

                I. Sandalov and   
                  U. Lundin and   
                    O. Eriksson   Theory of strongly correlated electron
                                  systems. I. Intersite Coulomb
                                  interaction and the approximation of
                                  renormalized fermions in total energy
                                  calculations . . . . . . . . . . . . . . 1019--1045
                  U. Lundin and   
                I. Sandalov and   
                    O. Eriksson   Theory of strongly correlated electron
                                  systems. II. Including correlation
                                  effects into electronic structure
                                  calculations . . . . . . . . . . . . . . 1046--1055
         J. E. Pérez and   
                J. C. Cesco and   
              O. E. Taurian and   
                F. S. Ortiz and   
                A. E. Rosso and   
               C. C. Denner and   
                G. O. Giubergia   Evaluation of bielectronic integrals for
                                  1s Slater orbitals by using averages . . 1056--1060
                  A. N. Sil and   
                P. K. Mukherjee   Effect of Debye plasma on the doubly
                                  excited states of highly stripped ions   1061--1068
            Tsonko M. Kolev and   
        Evelina A. Velcheva and   
     Bistra A. Stamboliyska and   
              Michael Spiteller   DFT and experimental studies of the
                                  structure and vibrational spectra of
                                  curcumin . . . . . . . . . . . . . . . . 1069--1079
                    Song Ye and   
                   Chaojie Wang   Ab initio study of the insertion
                                  reactions of Sc$^+$ ($^1$D) with HF,
                                  HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$,
                                  CH$_4$, and SiH$_4$  . . . . . . . . . . 1080--1086
          James F. Harrison and   
               Daniel B. Lawson   Quadrupole moments of the alkali dimers,
                                  Li$_2$, Na$_2$, and K$_2$  . . . . . . . 1087--1091
                  V. Bertin and   
                    A. Cruz and   
               G. Del Angel and   
                  M. Castro and   
                     E. Poulain   The H and H$_2$ interaction with
                                  Pd$_3$Cu, Pd$_4$, and Cu$_4$ fcc (111)
                                  clusters: A DFT comparative study  . . . 1092--1105
                Hongwei Tan and   
                  Wenwen Qu and   
                   Guangju Chen   Influence of hydrogen bonds between
                                  sidechains and cooperativity on
                                  self-assembly of the cyclopeptides . . . 1106--1115
         Marcus V. Mesquita and   
Áurea R. Vasconcellos and   
              Roberto Luzzi and   
             Sergio Mascarenhas   Large-scale quantum effects in
                                  biological systems . . . . . . . . . . . 1116--1130
      Carlos H. T. P. Silva and   
      Andreia M. Leopoldino and   
         Eloiza H. T. Silva and   
          V. A. A. Espinoza and   
                     C. A. Taft   Computer-aided design of a novel ligand
                                  for retinoic acid receptor in cancer
                                  chemotherapy . . . . . . . . . . . . . . 1131--1135
                 Mitsuru Yamada   Erratum: Trial introduction of a complex
                                  potential function for perturbation that
                                  causes quantum mechanical transition in
                                  a one-dimensional harmonic oscillator,
                                  Mitsuru Yamada, International Journal of
                                  Quantum Chemistry (2004) 99(3) 127--141  1136--1138


International Journal of Quantum Chemistry
Volume 103, Number 1, 2005

         Ernest R. Davidson and   
                Aurora E. Clark   Spin polarization and annihilation for
                                  radicals and diradicals  . . . . . . . . 1--9
               Jerzy Stanek and   
                 Jerzy Konarski   Wigner function of the rotating Morse
                                  oscillator . . . . . . . . . . . . . . . 10--18
        S. K. Bandyopadhyay and   
               K. Bhattacharyya   Logarithmic perturbation theory for a
                                  spiked oscillator and sum rules  . . . . 19--24
                    M. Mora and   
               M. E. Castro and   
             A. Niño and   
             F. J. Melendez and   
           C. Muñoz-Caro   Analysis of B3LYP and MP2 conformational
                                  population distributions in \em
                                  trans-nicotine, acetylcholine, and
                                  ABT-594  . . . . . . . . . . . . . . . . 25--33
        Fernando Mendizabal and   
              Claudio Olea-Azar   Theoretical study of the electronic
                                  spectrum of binuclear gold(I) complexes  34--44
        Shigeyoshi Yamamoto and   
           Hiroshi Tatewaki and   
          Geerd H. F. Diercksen   Characterization of the excited states
                                  of ethylene by MRCI  . . . . . . . . . . 45--53
                 Y. J. Yang and   
                       Z. M. Su   Structure, stability, and aromaticity of
                                  M\bondSubPc (M $=$ B, Al, and Ga):
                                  Computational study  . . . . . . . . . . 54--59
                Yishan Chen and   
                Yanxia Wang and   
                        Song Ye   Theoretical study of the photochemical
                                  reaction mechanism of
                                  bicyclo[4.1.0]hept-2-ene upon direct
                                  photolysis . . . . . . . . . . . . . . . 60--72
             Daisuke Yamaki and   
                Koji Yasuda and   
              Kizashi Yamaguchi   Determination of the Hubbard model
                                  parameters by using the unrestricted
                                  Hartree--Fock solutions, and improvement
                                  of their energies  . . . . . . . . . . . 73--81
Edelsys Codorniu-Hernández and   
         Ariel Mesa-Ibirico and   
Richel Hernández-Santiesteban and   
    Luis A. Montero-Cabrera and   
Francisco Martínez-Luzardo and   
    Jorge L. Santana-Romero and   
            Tobias Borrmann and   
                Wolf-D. Stohrer   Essential amino acids interacting with
                                  flavonoids: A theoretical approach . . . 82--104
                Xiaoli Gong and   
               Zhengyu Zhou and   
                 Dongmei Du and   
                 Xiuli Dong and   
                    Shuzhen Liu   Density functional theory study of the
                                  hydrogen bonding interaction of 1:1
                                  complexes of serine with water . . . . . 105--117
            S. A. Alexander and   
                 R. L. Coldwell   Erratum: Spectroscopic constants of
                                  H$_2$ using Monte Carlo methods, S. A.
                                  Alexander and R. L. Coldwell,
                                  International Journal of Quantum
                                  Chemistry (2004) \bf 100(6) 851--857 . . 118--118

International Journal of Quantum Chemistry
Volume 103, Number 2, 2005

               M. Dehestani and   
                   R. Islampour   Effects of distortion--rotation of
                                  potential energy surfaces on absorption
                                  and resonance Raman cross sections of
                                  \em trans-stilbene molecule  . . . . . . 119--126
                 K. Anandan and   
             P. Kolandaivel and   
                   R. Kumaresan   Molecular structural conformations and
                                  hydration of internally hydrogen-bonded
                                  salicylic acid: Ab initio and DFT
                                  studies  . . . . . . . . . . . . . . . . 127--139
               Bholanath Mandal   Graph theoretical procedure for
                                  obtaining analytical expressions of
                                  eigenspectra of linear chains and cycles
                                  with alternant vertex weights and same
                                  edge weight: Application to some
                                  complicated graphs . . . . . . . . . . . 140--148
               Xue-Shen Liu and   
                   Pei-Zhu Ding   Numerical method based on Magnus
                                  expansion and a new shooting method for
                                  eigenvalues of Schrödinger equation . . . 149--156
                 Rui Yan Li and   
                  Zhi Ru Li and   
                      Di Wu and   
                 Xi Yun Hao and   
                 Ru Jiao Li and   
                 Chia Chung Sun   Long-range $ \pi $-type hydrogen bond in
                                  dimers CH$_2$HF, CH$_2$OH$_2$O, and
                                  CH$_2$ONH$_3$  . . . . . . . . . . . . . 157--166
              Feng-Ling Liu and   
                  Ling Peng and   
              Jian-Xia Zhao and   
                 Shou-Qing Wang   Theoretical study of two
                                  C$_{50}$H$_{40}$ isomers with three
                                  dodecahedrane cages sharing two
                                  pentagons  . . . . . . . . . . . . . . . 167--175
        Hakan Günaydin and   
              Seyhan Salman and   
Nurcan \cSenyurt Tüzün and   
                 Duygu Avci and   
Víktorya Avíyente   Modeling the free radical polymerization
                                  of acrylates . . . . . . . . . . . . . . 176--189
               Xiaohua Yang and   
                 Haiquan Hu and   
                     Zhida Chen   Effect of magnetic exchange, double
                                  exchange, vibronic coupling, and
                                  asymmetry on magnetic properties in
                                  d$^2$ -- d$^3$ mixed-valence dimers  . . 190--197
             Shyh-Jong Chen and   
                 Cheng Chen and   
                  Yaw-Shun Hong   Theoretical study of reaction channels
                                  for the weakly bound complex systems
                                  created with HF, CO$_2$, and various
                                  amines . . . . . . . . . . . . . . . . . 198--214
                 W. S. Verwoerd   Nonlinear optical constants of polymers
                                  from molecular hyperpolarizabilities of
                                  donor--acceptor molecules  . . . . . . . 215--225
            Denis Jacquemin and   
           Miroslav Medved' and   
              Eric A. Perp\`ete   Linear phosphorus--boron chains: model
                                  system with huge electronic first
                                  hyperpolarizability  . . . . . . . . . . 226--234
                      Anonymous   Obituary: Jhon Mu-Shik . . . . . . . . . 235--235

International Journal of Quantum Chemistry
Volume 103, Number 3, 2005

           H. K. Srivastava and   
                F. A. Pasha and   
                    P. P. Singh   Atomic softness-based QSAR study of
                                  testosterone . . . . . . . . . . . . . . 237--245
                Da W. Zhang and   
               John Z. H. Zhang   Full quantum mechanical study of binding
                                  of HIV-1 protease drugs  . . . . . . . . 246--257
           Chandan Kumar Mondal   Photodetachment dynamics from
                                  closed-shell anions in the presence of a
                                  bichromatic field  . . . . . . . . . . . 258--266
                  N. Aquino and   
                  G. Campoy and   
              A. Flores-Riveros   Accurate energy eigenvalues and
                                  eigenfunctions for the two-dimensional
                                  confined hydrogen atom . . . . . . . . . 267--277
   Jesús Vigo-Aguiar and   
                    T. E. Simos   Review of multistep methods for the
                                  numerical solution of the radial
                                  Schrödinger equation  . . . . . . . . . . 278--290
                   Ling Guo and   
                Hai-Shun Wu and   
                    Zhi-Hao Jin   First-principles investigation of
                                  structure and stability of Al$_n$N$_m$
                                  clusters . . . . . . . . . . . . . . . . 291--298
                  Ruiyan Li and   
                   Zhiru Li and   
                      Di Wu and   
                  Xiyun Hao and   
                  Rujiao Li and   
                  Chiachung Sun   Long-range $ \pi $-type hydrogen bond in
                                  the dimers CH$_2$O HF, CH$_2$OH$_2$O,
                                  and CH$_2$ONH$_3$  . . . . . . . . . . . 299--307
                      Henk Buck   Different models for phosphate anion
                                  shielding in DNA duplexes: An
                                  elaboration with ab initio and molecular
                                  mechanics calculations . . . . . . . . . 308--313
            Prabhat K. Sahu and   
                  Shyi-Long Lee   Many-body interactions of carbon
                                  monoxide cyclic oligomers: A
                                  computational study  . . . . . . . . . . 314--321
                 V. Nirmala and   
                 P. Kolandaivel   Density functional studies on
                                  hydrogen-bonded clusters of hydrogen
                                  halides and the interaction on halide
                                  anions . . . . . . . . . . . . . . . . . 322--331
               Rifaat Hilal and   
      Ahmed A. Abdel Khalek and   
           Shabaan A. K. Elroby   Theoretical investigation of the proton
                                  affinities of benzazoles in the gas
                                  phase and in solution  . . . . . . . . . 332--343
                 Zexing Cao and   
               Zhaohui Zhou and   
                 Huilin Wan and   
                   Qianer Zhang   Enzymatic and catalytic reduction of
                                  dinitrogen to ammonia: Density
                                  functional theory characterization of
                                  alternative molybdenum active sites  . . 344--353
            G.-M. Rignanese and   
             X. Rocquefelte and   
                   X. Gonze and   
            Alfredo Pasquarello   Erratum: Titanium oxides and silicates
                                  as high-$ \kappa $ dielectrics: A
                                  first-principles investigation by G.-M.
                                  Rignanese, X. Rocquefelte, X. Gonze,
                                  Alfredo Pasquarello  . . . . . . . . . . 354--354

International Journal of Quantum Chemistry
Volume 103, Number 4, 2005

               Wen-Hsin Lin and   
             Chih-Chiang Tu and   
                  Shyi-Long Lee   Theoretical studies of growth mechanism
                                  of small fullerene cage C$_24$
                                  (D$_{6d}$)$^+$ . . . . . . . . . . . . . 355--368
             L. Chaos-Cador and   
                     E. Ley-Koo   Two-dimensional hydrogen atom confined
                                  in circles, angles, and circular sectors 369--387
                Aparna Saha and   
                  Pranab Sarkar   Effects of thermal modulation on
                                  tunneling through a fluctuating barrier
                                  in presence of bichromatic
                                  electromagnetic field  . . . . . . . . . 388--393
         M. Alcolea Palafox and   
                    M. Gill and   
                N. J. Nunez and   
              V. K. Rastogi and   
               Lalit Mittal and   
                   Rekha Sharma   Scaling factors for the prediction of
                                  vibrational spectra. II. The aniline
                                  molecule and several derivatives . . . . 394--421
             Jian-Guo Zhang and   
                Qian Shu Li and   
                 Shao-Wen Zhang   Triplet potential energy surface for
                                  BH$_2$N: A DFT study . . . . . . . . . . 422--431
              A. S. Shalabi and   
                M. A. Kamel and   
                    H. Y. Ammar   Theoretical study of laser light
                                  generation and color image formation:
                                  F$_{A1}$:Cs$^+$ and F$_{A2}$:Li$^+$
                                  centers at the low coordination (100)
                                  and (110) surfaces of AgCl and AgBr  . . 432--448
               Rifaat Hilal and   
           Shabaan A. K. Elroby   DFT investigation of sites of
                                  protonation of antitumor of
                                  2-(4-aminophenyl)benzazoles in the gas
                                  phase and in solution  . . . . . . . . . 449--459
   Aurelio Evangelista-Lara and   
            Patricia Guadarrama   Theoretical evaluation of the
                                  nanocarrier properties of two families
                                  of functionalized dendrimers . . . . . . 460--470

International Journal of Quantum Chemistry
Volume 103, Number 5, 2005

              Erkki Brandas and   
    Rogério Custodio and   
                  Sylvio Canuto   Preface proceedings of the XII Brazilian
                                  Symposium of Theoretical Chemistry . . . 471--471
                      Anonymous   List of participants . . . . . . . . . . 472--492
           M. D. de Andrade and   
               K. C. Mundim and   
           L. A. C. Malbouisson   GSA algorithm applied to electronic
                                  structure: Hartree--Fock--GSA method . . 493--499
           Carlile C. Lavor and   
     Thiago Messias Cardozo and   
 Marco Antonio Chaer Nascimento   Using an interval branch-and-bound
                                  algorithm in the Hartree--Fock method    500--504
           D. L. Nascimento and   
           A. L. A. Fonseca and   
                    O. Portilho   Determination of the helium atom ground
                                  state through the Hamilton--Jacobi
                                  equation . . . . . . . . . . . . . . . . 505--508
              Yuji Takahata and   
                Delano P. Chong   Estimation of Hammett sigma constants of
                                  substituted benzenes through accurate
                                  density-functional calculation of
                                  core-electron binding energy shifts  . . 509--515
                 E. Orestes and   
          A. B. F. da Silva and   
                     K. Capelle   Energy lowering of current-carrying
                                  single-particle states in open-shell
                                  atoms due to an exchange-correlation
                                  vector potential . . . . . . . . . . . . 516--522
         L. G. M. De Macedo and   
               N. H. Morgon and   
           R. L. A. Haiduke and   
              R. C. Barbosa and   
              A. B. F. Da Silva   New adapted Gaussian basis sets for the
                                  relativistic closed shell atoms from
                                  helium to barium generated with the
                                  generator coordinate Dirac--Fock method  523--528
           R. L. A. Haiduke and   
         L. G. M. de Macedo and   
              R. C. Barbosa and   
               N. H. Morgon and   
              A. B. F. da Silva   Relativistic Gaussian basis sets
                                  obtained with a polynomial version of
                                  the generator coordinate Dirac--Fock
                                  method: Ionization energies of some
                                  closed-shell atomic systems  . . . . . . 529--536
Alessandra F. Albernaz Vilela and   
            Ricardo Gargano and   
         Geraldo Magela e Silva   Linking model Hamiltonians to ab initio
                                  and semiempirical methods in
                                  descriptions of impurities in conjugated
                                  polymers . . . . . . . . . . . . . . . . 537--542
Paulo Henrique Vales Guimarães and   
         Geraldo Magela e Silva   Quantum-controlled NOT gate made of
                                  coupled polyacetylene chains . . . . . . 543--549
         Elton A. S. Castro and   
      João B. L. Martins   Theoretical study of kaolinite . . . . . 550--556
              Ivana Zanella and   
                  A. Fazzio and   
   Antônio J. R. Da Silva   Electronic and structural properties of
                                  C$_{59}$Si on the monohydride Si(100)
                                  surface  . . . . . . . . . . . . . . . . 557--561
                Maria Matos and   
              Anivaldo X. Souza   Electronic structure analysis of two
                                  crystalline phases of Fe$_3$O$_2$BO$_3$  562--571
         Wagner M. Faustino and   
         Severino A. Junior and   
          Larry C. Thompson and   
   Gilberto F. De Sá and   
             Oscar L. Malta and   
               Alfredo M. Simas   Theoretical and experimental
                                  luminescence quantum yields of
                                  coordination compounds of trivalent
                                  europium . . . . . . . . . . . . . . . . 572--579
      M. S. C. Câmara and   
            M. F. C. Gurgel and   
               S. R. Lazaro and   
               T. M. Boschi and   
               P. S. Pizani and   
                E. R. Leite and   
                 A. Beltran and   
                       E. Longo   Room temperature photoluminescence of
                                  the Li$_2$ZnTi$_3$O$_8$ spinel:
                                  Experimental and theoretical study . . . 580--587
                    R. Giro and   
               M. J. Caldas and   
            D. S. Galvão   Band gap engineering for
                                  poly($p$-phenylene) and
                                  poly($p$-phenylene vinylene) copolymers
                                  using the tight-binding approach . . . . 588--596
Paulo Henrique Alves Guimarães and   
         Geraldo Magela e Silva   Structural phases of coupled
                                  polyacetylene chains with impurities . . 597--603
   Alexandre Naves de Brito and   
         Geraldo Magela e Silva   Dynamic interaction between polarons and
                                  torsional vibrations in conjugated
                                  polymers . . . . . . . . . . . . . . . . 604--609
             B. J. Costa Cabral   The vibrational structure of the OH
                                  radical in solid argon: A
                                  transfer-matrix path-integral approach   610--616
          Nei Marçal and   
                  Bernardo Laks   Theoretical investigation of optical
                                  properties in
                                  oligo(trans-1,2-di(2-thienyl) ethylene)  617--624
        A. E. de A. Machado and   
               A. A. S. da Gama   Large first hyperpolarizabilities of
                                  substituted aniline oligomers  . . . . . 625--631
           Luciano N. Vidal and   
            Pedro A. M. Vazquez   Determination of ab initio absolute
                                  Raman excitation profiles using linear
                                  response theory  . . . . . . . . . . . . 632--648
       Orlando Roberto-Neto and   
         Subhas Chakravorty and   
        Francisco B. C. Machado   Coupled-cluster study of the equilibrium
                                  geometry and harmonic vibrational
                                  frequencies of the methyl radical  . . . 649--653
           Roberto Rivelino and   
                  Sylvio Canuto   Theoretical investigation of hydrogen
                                  bonding in lactonitrile--water complexes 654--658
Patrícia R. P. Barreto and   
    Alessandra F. A. Vilela and   
                Ricardo Gargano   Thermochemistry of molecules in the
                                  B/F/H/N system . . . . . . . . . . . . . 659--684
Patrícia R. P. Barreto and   
    Alessandra F. A. Vilela and   
                Ricardo Gargano   Theoretical study of the reactions
                                  BF$_3$ + BX, where X = H or N  . . . . . 685--694
    Alessandra F. A. Vilela and   
            Ricardo Gargano and   
  Patrícia R. P. Barreto   Quasi-classical dynamical properties and
                                  reaction rate of the Na + HF system on
                                  two different potential energy surfaces  695--702
          A. M. C. Sobrinho and   
                      M.-T. Lee   Elastic and absorption cross sections
                                  for electron--carbon monosulfide
                                  collisions . . . . . . . . . . . . . . . 703--710
          Angelo M. Maniero and   
                Paulo H. Acioli   Full configuration interaction
                                  pseudopotential determination of the
                                  ground-state potential energy curves of
                                  Li$_2$ and LiH . . . . . . . . . . . . . 711--717
            Karla S. Troche and   
           Scheila F. Braga and   
            Vitor R. Coluci and   
       Douglas S. Galvão   Carcinogenic classification of
                                  polycyclic aromatic hydrocarbons through
                                  theoretical descriptors  . . . . . . . . 718--730
                K. C. Weber and   
       K. M. Honório and   
             S. L. Da Silva and   
              R. Mercadante and   
              A. B. F. da Silva   Selection of quantum chemical
                                  descriptors by chemometric methods in
                                  the study of antioxidant activity of
                                  flavonoid compounds  . . . . . . . . . . 731--737
             F. P. Rosselli and   
          C. N. Albuquerque and   
              A. B. F. da Silva   Quantum chemical and statistical study
                                  of megazol-derived compounds with
                                  trypanocidal activity  . . . . . . . . . 738--748
                 C. Arantes and   
            M. T. De Araujo and   
              A. G. Taranto and   
            J. W. De M.Carneiro   Relative stability of radicals derived
                                  from artemisinin: A semiempirical and
                                  DFT study  . . . . . . . . . . . . . . . 749--762
    Alexandre N. M. Carauta and   
José Walkimar de M. Carneiro and   
  Claudio A. Téllez Soto   Conformational and vibrational study of
                                  di-n-propyl and di-i-propylphosphonates
                                  by MM/QM method  . . . . . . . . . . . . 763--774

International Journal of Quantum Chemistry
Volume 103, Number 6, 2005

                 Y. L. Teng and   
                  Y. H. Kan and   
                   Z. M. Su and   
                    Y. Liao and   
                  L. K. Yan and   
                 Y. J. Yang and   
                     R. S. Wang   Luminescent compounds diphenylboron
                                  analogs of Alq$_3$ and its methyl
                                  substituents: A theoretical
                                  investigation of their electronic and
                                  spectroscopic properties . . . . . . . . 775--780
            Hasan Karabiyik and   
Muhíttín Aygün   Generalized formulation of quantum and
                                  classical crystallography using Green's
                                  functions  . . . . . . . . . . . . . . . 781--791
       Vassilios Fessatidis and   
             Jay D. Mancini and   
            Samuel P. Bowen and   
             William J. Massano   A canonical sequence approach to the $ E
                                  \otimes \epsilon $ Jahn--Teller effect   792--797
                   I. Mayer and   
                       A. Hamza   Atomic decomposition of identity:
                                  General formalism for population
                                  analysis and energy decomposition  . . . 798--807
                 Lulu Huang and   
                  Lou Massa and   
                   Jerome Karle   Kernel energy method illustrated with
                                  peptides . . . . . . . . . . . . . . . . 808--817
             Eugene S. Kryachko   On the original proof by reductio ad
                                  absurdum of the Hohenberg--Kohn theorem
                                  for many-electron Coulomb systems  . . . 818--823
            Avner Fleischer and   
         Ashish Kumar Gupta and   
                Nimrod Moiseyev   Dynamical symmetry analysis of
                                  ionization and harmonic generation of
                                  atoms in bichromatic laser pulses  . . . 824--840
                   A. Bende and   
                       S. Suhai   BSSE-corrected geometry and harmonic and
                                  anharmonic vibrational frequencies of
                                  formamide--water and
                                  formamide--formamide dimers  . . . . . . 841--853
         John W. Kenney III and   
             Jerry A. Boatz and   
       Heidi A. Terrill Vosbein   Theory of Monte Carlo simulations of the
                                  magnetic circular dichroism spectra of
                                  alkali metal/rare gas systems  . . . . . 854--865
               Kah Chun Lau and   
        Mrinalini Deshpande and   
                Ranjit Pati and   
                Ravindra Pandey   A theoretical study of electronic and
                                  vibrational properties of neutral,
                                  cationic, and anionic B$_{24}$ clusters  866--874


International Journal of Quantum Chemistry
Volume 104, Number 1, 2005

               Mohamed Elshakre   Ab initio study of guanine tautomers in
                                  the S$_0$ and D$_0$ states . . . . . . . 1--15
            Hasan Karabulut and   
                   Mestan Kalay   Distributed Gaussian discrete variable
                                  representation . . . . . . . . . . . . . 16--28
          Rocío Meza and   
    Bárbara Gordillo and   
          Marcelo Galván   Local HSAB principle in the conjugate
                                  addition of $p$-substituted thiophenols
                                  to cyclohexenone . . . . . . . . . . . . 29--37
          Gian Luigi Bendazzoli   Variational CI techniques for computing
                                  dispersion constants . . . . . . . . . . 38--51
    Rudolf Zahradník and   
    Libu\vse \vSroubková   Formation and physical characteristics
                                  of van der Waals molecules, cations, and
                                  anions: Estimates of complete basis set
                                  values . . . . . . . . . . . . . . . . . 52--63
                 K. Kavitha and   
              P. Venuvanalingam   Low-lying stepwise paths for ethylene
                                  1,3-dipolar cycloadditions: A DFT study  64--78
                Fancui Meng and   
               Huanjie Wang and   
                  Weiren Xu and   
                    Chengbu Liu   Substituent effect of large conjugate
                                  groups on the DNA base pair derivatives:
                                  Density functional study . . . . . . . . 79--86
                F. A. Pasha and   
           H. K. Srivastava and   
                    P. P. Singh   QSAR study of estrogens with the help of
                                  PM3-based descriptors  . . . . . . . . . 87--100

International Journal of Quantum Chemistry
Volume 104, Number 2, 2005

   Andrei L. Tchougréeff   Introduction . . . . . . . . . . . . . . 101--101
            R. A. Evarestov and   
              V. P. Smirnov and   
                   D. E. Usvyat   Wannier functions and chemical bonding
                                  in a slab model: MgO (001) and TiO$_2$
                                  (110) surfaces . . . . . . . . . . . . . 102--109
            R. A. Evarestov and   
              V. P. Smirnov and   
             I. I. Tupitsyn and   
                   D. E. Usvyat   Local characteristics of the electronic
                                  structure of MgO: LCAO and plane-wave
                                  calculations . . . . . . . . . . . . . . 110--113
             K. K. Kalninsh and   
                 A. F. Podolsky   Structure of charge-transfer reaction
                                  complexes in anionic polymerization of
                                  isoprene: Quantum chemical calculations  114--125
             A. Yu Zakharov and   
             M. A. Zakharov and   
                  V. V. Lebedev   Generalized lattice model of
                                  multicomponent equilibrium and
                                  nonequilibrium systems . . . . . . . . . 126--132
            A. Yu. Zakharov and   
             M. A. Zakharov and   
              A. L. Udovsky and   
                  H. A. J. Oonk   Statistical thermodynamics of binary
                                  systems with variable valent states of
                                  one of the components  . . . . . . . . . 133--142
              E. I. Yuryeva and   
              R. N. Pletney and   
                  A. V. Skripov   Electronic structure, chemical binding,
                                  and elastic properties of M--H
                                  interactions as calculated by the $
                                  X_\alpha $--DV method  . . . . . . . . . 143--147
    Vladimir V. Krasilnikov and   
       Serge E. Savotchenko and   
           Alexander N. Nemtsev   Conditions and numerical simulation of
                                  dissipative structure formation in
                                  imperfect double-component
                                  reaction-diffusion systems . . . . . . . 148--156
           Vladimir I. Pupyshev   Jahn--Teller theorem and nodal points of
                                  wave functions . . . . . . . . . . . . . 157--166
              A. V. Luzanov and   
                   O. A. Zhikol   Collectivity, shell openness indices,
                                  and complexity measures of
                                  multiconfigurational states:
                                  Computations within full CI scheme . . . 167--180
              A. I. Ermakov and   
             V. Y. Mashutin and   
               A. V. Vishnjakov   Forms of adsorption and transition
                                  states of oxidation of carbon monoxide
                                  by molecular oxygen and dissociation of
                                  nitrogen monooxide, catalyzed by
                                  monovalent copper  . . . . . . . . . . . 181--188
             S. S. Khohlova and   
              N. G. Lebedev and   
             S. L. Bondarev and   
            V. N. Knyukshto and   
               A. A. Turban and   
           V. A. Mikhailova and   
                   A. I. Ivanov   Electronic structure of laser dye DCM
                                  and its derivatives  . . . . . . . . . . 189--196
                S. P. Dolin and   
                A. A. Levin and   
          T. Yu. Mikhailova and   
                M. V. Solin and   
            A. B. Gavriluyk and   
                 E. V. Polyakov   Pseudospin Hamiltonian parameters
                                  evaluated with regard to alkali metal
                                  ions in K$_3$ (H/D)(SO$_4$)$_2$
                                  materials  . . . . . . . . . . . . . . . 197--202
             A. V. Nemukhin and   
            A. Yu. Rogachev and   
            S. V. Konyukhov and   
           A. V. Bochenkova and   
                A. A. Granovsky   QM/MM modeling of the structures and
                                  properties of the $ \beta
                                  $-diketonate--based lanthanide complexes 203--213
        Nikolai F. Stepanov and   
          Alexei A. Kubasov and   
             Yaroslav V. Tikhii   Properties of methanol bound to a defect
                                  of zeolitic structure  . . . . . . . . . 214--222
                A. V. Titov and   
             N. S. Mosyagin and   
               A. N. Petrov and   
                    T. A. Isaev   Two-step method for precise calculation
                                  of core properties in molecules  . . . . 223--239
   Alexandre R. F. Carvalho and   
              André Melo   Energy partitioning in association
                                  processes  . . . . . . . . . . . . . . . 240--248
                    V. S. Gurin   Endofullerenes with small silver and
                                  copper clusters  . . . . . . . . . . . . 249--255
           Alexey N. Volkov and   
        Alexey Y. Timoshkin and   
              Andrew V. Suvorov   Pathways of electrophilic aromatic
                                  substitution reactions catalyzed by
                                  group 13 trihalides: An ab initio study  256--260
       Alexei V. Arbuznikov and   
                   Martin Kaupp   Localized hybrid exchange-correlation
                                  potentials for Kohn--Sham DFT
                                  calculations of NMR and EPR parameters   261--271
           Zden\vek Slanina and   
              Shyi-Long Lee and   
           Ludwik Adamowicz and   
         Filip Uhlík and   
                 Shigeru Nagase   Computed structure and energetics of
                                  La@C$_{60}$  . . . . . . . . . . . . . . 272--277

International Journal of Quantum Chemistry
Volume 104, Number 3, 2005

                 Qiwen Teng and   
                         Shi Wu   Electronic structures and spectra for
                                  triepoxides of fullerene C$_{78}$O$_3$   279--285
                 K. Anandan and   
             P. Kolandaivel and   
                   R. Kumaresan   Quantum chemical studies on molecular
                                  structural conformations and hydrated
                                  forms of salicylamide and
                                  O-hydroxybenzoyl cyanide . . . . . . . . 286--298
                  B. Weiner and   
                    J. V. Ortiz   Correlated one-electron wave functions   299--327
               Imre Berente and   
Gábor Náray-Szabó   Energy decomposition scheme for combined
                                  ab initio quantum mechanical /molecular
                                  mechanical methods . . . . . . . . . . . 328--334
              Abraham Reyes and   
           Lioudmila Fomina and   
                  Lev Rumsh and   
                 Serguei Fomine   Are water--aromatic complexes always
                                  stabilized due to $ \pi $--H
                                  interactions? LMP2 study . . . . . . . . 335--341
               Valentin Gogonea   Potential energy surface of the reaction
                                  of imidazole with peroxynitrite: Density
                                  functional theory study  . . . . . . . . 342--353
             Valentin Monev and   
            Milena Spassova and   
            Beno\^\it Champagne   Charge distributions in polyacetylene
                                  chains containing a positively charged
                                  defect . . . . . . . . . . . . . . . . . 354--366
                 Lai-Cai Li and   
                  Ping Deng and   
             Yuan-Qiang Zhu and   
                   Dong Zha and   
                An-Min Tian and   
                Ming-Hou Xu and   
                  Ning-Bew Wong   Theoretical study on the reaction
                                  mechanism and thermodynamics of tin
                                  oxidation by oxygen species and chlorine
                                  species  . . . . . . . . . . . . . . . . 367--372
                Aihua Zhang and   
                    Kun Liu and   
                     Lan Li and   
                    Siyu Ma and   
                      Zonghe Li   Theoretical study of the ring-closing
                                  reaction of 5$^\prime $-AMP to cAMP and
                                  H$_2$O in the gas phase  . . . . . . . . 373--378
               Yuri Alexeev and   
          Theresa L. Windus and   
             Chang-Guo Zhan and   
                 David A. Dixon   Yuri Alexeev, Theresa L. Windus,
                                  Chang-Guo Zhan, David A. Dixon, Erratum
                                  to ``Accurate heats of formation and
                                  acidities for H$_3$PO$_4$, H$_2$SO$_4$,
                                  and H$_2$CO$_3$ from ab initio
                                  electronic structure calculations,''
                                  International Journal of Quantum
                                  Chemistry (2005) 102(5) 775--784 . . . . 379--380

International Journal of Quantum Chemistry
Volume 104, Number 4, 2005

             Aristides Mavridis   Preface  . . . . . . . . . . . . . . . . 381--381
                      Anonymous   List of the participants . . . . . . . . 382--386
                 I. Huba\vc and   
                    P. Mach and   
                      S. Wilson   Multireference Brillouin--Wigner coupled
                                  cluster (MR-BWCC) theory applied to the
                                  H8 model: Comparison with CCSD(T) theory 387--396
                 J. Maruani and   
               A. I. Kuleff and   
                D. P. Chong and   
                    C. Bonnelle   Ansatz for the evaluation of the
                                  relativistic contributions to core
                                  ionization energies in complex molecules
                                  involving heavy atoms  . . . . . . . . . 397--410
                    R. Lefebvre   Transmissivity and degeneracy of
                                  quasi-energies . . . . . . . . . . . . . 411--417
                   Z. Xiong and   
             M. I. Velgakis and   
                  N. C. Bacalis   Analytic atomic wave functions of NMCSCF
                                  quality: Applications  . . . . . . . . . 418--429
               H. M. Quiney and   
                      S. Wilson   Literate programming in quantum
                                  chemistry: A simple example  . . . . . . 430--445
                  E. Charro and   
               I. Martín   Complementary investigations using the
                                  MCDF and RQDO methods  . . . . . . . . . 446--457
         Stavros Kardahakis and   
      Ji\vrí Pittner and   
       Petr \vCársky and   
             Aristides Mavridis   Multireference configuration interaction
                                  and coupled-cluster calculations on the
                                  X\,$^3 \Sigma^-$, a\,$^1 \Delta $, and
                                  b\,$^1 \Sigma^+$ states of the NF
                                  molecule . . . . . . . . . . . . . . . . 458--467
               I. G. Kaplan and   
              C. C. Díaz   Comparative study of the electron
                                  affinities of beryllium and magnesium
                                  dimers and trimers . . . . . . . . . . . 468--474
         Athanassios Nicolaides   Effect of halogen substitution on p-
                                  phenylenebiscarbene  . . . . . . . . . . 475--481
       Aristophanes Metropoulos   Generation of the C$_2$H$_3$O$^+$ ion in
                                  reactions of O($^3$P) with 2-butyne  . . 482--485
       Svetlana V. Malinovskaya   Cooperative laser--electron--nuclear
                                  processes: QED calculation of a spectrum
                                  of electron--nuclear $ \gamma
                                  $-transitions of a nucleus in the
                                  neutral atom . . . . . . . . . . . . . . 486--490
    Catalina Soriano-Correa and   
       Angélica Raya and   
Juan F. Sánchez-Ruiz and   
            Rodolfo O. Esquivel   Electronic and physicochemical
                                  properties of selected nitrofurans: A
                                  theoretical study  . . . . . . . . . . . 491--496
              Demeter Tzeli and   
             Aristides Mavridis   CH(X\,$^2 \Pi $, a\,$^4 \Sigma^-$)
                                  \ldots OH$_2$ and CH$_2$
                                  (\~X\,$^3$B$_1$, ã\,$^1$A$_1$) \ldots
                                  OH$_2$ interactions. A first principles
                                  investigation  . . . . . . . . . . . . . 497--511
      Alexander V. Glushkov and   
   Svetlana V. Malinovskaya and   
        Iryna M. Shpinareva and   
       Valya P. Kozlovskaya and   
                   Vlad I. Gura   Quantum stochastic modeling energy
                                  transfer and effect of rotational and
                                  V-T relaxation on multiphoton excitation
                                  and dissociation for CF$_3$Br molecules  512--516
              A. M. Velasco and   
           I. Martín and   
                C. Lavín   MQDO study of photoionization
                                  cross-sections for carbon monoxide . . . 517--521
           I. Martín and   
                   E. Mayor and   
                  A. M. Velasco   Molecular quantum defect orbital (MQDO)
                                  calculation of the photoionization of
                                  CF$_3$X (X $=$ Br, I): Study of ligand
                                  substitution effects . . . . . . . . . . 522--529
                 M. Telmini and   
               S. Bezzaouia and   
                     Ch. Jungen   R-matrix quantum defects of molecular
                                  hydrogen . . . . . . . . . . . . . . . . 530--537
      Andreas K. Theophilou and   
                Vitaly Glushkov   DFT with effective potential expressed
                                  as a mapping of the external potential:
                                  Applications to closed-shell molecules   538--550
               M. L. Senent and   
                   M. Villa and   
R. Domínguez-Gómez and   
    A. Fernández-Clavero   Ab initio study of the far infrared
                                  spectrum of glycine  . . . . . . . . . . 551--561
      Alexander V. Glushkov and   
         Sergey V. Ambrosov and   
           Andrey V. Loboda and   
       Elena P. Gurnitskaya and   
           Georgy P. Prepelitsa   Consistent QED approach to calculation
                                  of electron-collision excitation cross
                                  sections and strengths: Ne-like ions . . 562--569
                     C. Coudray   Ionization potentials of MgO clusters
                                  containing a substitutional atom . . . . 570--577
          Cornelia Kozmutza and   
                  Ern\Ho Tfirst   Theoretical investigation of weakly
                                  interacting molecular systems using the
                                  virial theorem . . . . . . . . . . . . . 578--585

International Journal of Quantum Chemistry
Volume 104, Number 5, 2005

        Beno\^\it Champagne and   
                Yngve Öhrn   Introduction: Modeling vibrational
                                  spectroscopies . . . . . . . . . . . . . 587--588
            Marcin Makowski and   
           Marek T. Pawlikowski   Franck--Condon and Jahn--Teller effects
                                  in the E state of (CO) molecule.
                                  Resonance and preresonance Raman study
                                  in terms of time-dependent density
                                  functional theory: New insight into an
                                  old story  . . . . . . . . . . . . . . . 589--601
              Anne Myers Kelley   Resonance Raman and hyper-Raman
                                  spectroscopy of organic chromophores for
                                  second-order nonlinear optics  . . . . . 602--615
                Jun-Ho Choi and   
              Seungsoo Hahn and   
                   Minhaeng Cho   Amide I IR, VCD, and 2d IR spectra of
                                  isotope-labeled $ \alpha $-helix in
                                  liquid water: Numerical simulation
                                  studies  . . . . . . . . . . . . . . . . 616--634
             R. Ponce Ortiz and   
     R. Malavé Osuna and   
         M. C. Ruiz Delgado and   
                  J. Casado and   
              S. A. Jenekhe and   
               V. Hernandez and   
          J. T. Lopez Navarrete   Spectroscopic and DFT studies of
                                  donor--acceptor molecules containing
                                  phenylquinoline and phenothiazine
                                  moieties in various redox states . . . . 635--644
               Stephen K. Wolff   Analytical second derivatives in the
                                  Amsterdam density functional package . . 645--659
           Robert Zale\'sny and   
            Wojciech Bartkowiak   Performance of the reduced-size
                                  polarized Z3PolX basis set in
                                  calculations of vibrational
                                  polarizabilities, infrared, and Raman
                                  intensities: Application to formaldehyde
                                  molecule . . . . . . . . . . . . . . . . 660--666
           Ove Christiansen and   
                  Josep M. Luis   Beyond vibrational self-consistent-field
                                  methods: Benchmark calculations for the
                                  fundamental vibrations of ethylene . . . 667--680
             Juan F. Arenas and   
                  Juan Soto and   
              Daniel Pelaez and   
         David J. Fernandez and   
                  Juan C. Otero   Understanding complex surface-enhanced
                                  Raman scattering, using quantum chemical
                                  calculations . . . . . . . . . . . . . . 681--694
                 Werner Hug and   
                Jacques Haesler   Is the vibrational optical activity of
                                  (R)-[$^2$H$_1$,$^2$H$_2$,$^2$H$_3$]-neopentane measurable? 695--715
            Chiara Cappelli and   
              Stefano Corni and   
         Benedetta Mennucci and   
              Jacopo Tomasi and   
                  Roberto Cammi   Infrared linear dichroism in stretched
                                  films: Quantum mechanical approach
                                  within the polarizable continuum model   716--726
                 Olivier Quinet   Vibrational spectroscopies: Description
                                  of general analytical TDHF schemes for
                                  their simulation . . . . . . . . . . . . 727--743
            Chiara Cappelli and   
              Susanna Monti and   
                  Antonio Rizzo   Effect of the environment on vibrational
                                  infrared and circular dichroism spectra
                                  of (s)-proline . . . . . . . . . . . . . 744--757
          Tetsuya Taketsugu and   
               Kiyoshi Yagi and   
                 Mark S. Gordon   A vibrational analysis of the
                                  7-azaindole-water complex:
                                  Anharmonicities using the quartic force
                                  field  . . . . . . . . . . . . . . . . . 758--772
                Neil Gohaud and   
               Didier Begue and   
                 Claude Pouchan   Accurate vibrational spectra of
                                  methylpotassium using a hybrid
                                  CCSD(t)/b3LYP approach and a variational
                                  treatment  . . . . . . . . . . . . . . . 773--781
                    Jens Dreyer   Density functional theory simulations of
                                  two-dimensional infrared spectra for
                                  hydrogen-bonded acetic acid dimers . . . 782--793
                V. De Waele and   
                 G. Buntinx and   
               J-P. Flament and   
                      O. Poizat   Asymmetric structure for the excited
                                  S$_1$ state of 2,2$^\prime $-bipyridine
                                  evidenced by picosecond time-resolved
                                  resonance Raman experiments and ab
                                  initio calculation . . . . . . . . . . . 794--807
            Eudes E. Fileti and   
                  Sylvio Canuto   Calculated infrared spectra of
                                  hydrogen-bonded methanol--water,
                                  water--methanol, and methanol--methanol
                                  complexes  . . . . . . . . . . . . . . . 808--815
            Magdalena Pecul and   
                   Kenneth Ruud   Ab initio calculation of vibrational
                                  Raman optical activity . . . . . . . . . 816--829
            A. Daniel Boese and   
                Wim Klopper and   
               Jan M. L. Martin   Assessment of various density
                                  functionals and basis sets for the
                                  calculation of molecular anharmonic
                                  force fields . . . . . . . . . . . . . . 830--845

International Journal of Quantum Chemistry
Volume 104, Number 6, 2005

             Zsolt Szekeres and   
               Thomas Exner and   
                  Paul G. Mezey   Fuzzy fragment selection strategies,
                                  basis set dependence and HF--DFT
                                  comparisons in the applications of the
                                  ADMA method of macromolecular quantum
                                  chemistry  . . . . . . . . . . . . . . . 847--860
                   Amlan K. Roy   Studies on some singular potentials in
                                  quantum mechanics  . . . . . . . . . . . 861--870
            Danny L. Yeager and   
                Manoj K. Mishra   Algebraic modifications to second
                                  quantization for non-Hermitian complex
                                  scaled Hamiltonians with application to
                                  a quadratically convergent
                                  multiconfigurational self-consistent
                                  field method . . . . . . . . . . . . . . 871--879
                M. G. Marmorino   Lower bounds to the Weizsäcker energy . . 880--884
             S. Capozziello and   
                    A. Lattanzi   Chiral tetrahedrons as unitary
                                  quaternions: Molecules and particles
                                  under the same standard? . . . . . . . . 885--893
               Kaushik Maji and   
            S. P. Bhattacharyya   Quantum dynamics of relaxation of a pair
                                  of coupled Morse oscillators: Effects of
                                  mass and electrical asymmetries  . . . . 894--902
                  A. N. Sil and   
                    B. Saha and   
                P. K. Mukherjee   Effect of dense plasma on the spectral
                                  properties of hydrogenic ions  . . . . . 903--910
            Yuuichi Orimoto and   
              Kazunari Naka and   
                    Yuriko Aoki   NBO-based CI/MP through-space/bond
                                  interaction analysis and its application
                                  to stereoelectronic effects in S$_N$ 2
                                  reactions  . . . . . . . . . . . . . . . 911--918
                  R. Licona and   
              J. F. Rivas-Silva   Ab initio density functional study of
                                  MgO (001) surface with topological
                                  defects  . . . . . . . . . . . . . . . . 919--928
                Zhixin Qian and   
                   Viraht Sahni   Exact electronic properties in the
                                  classically forbidden region of a metal
                                  surface  . . . . . . . . . . . . . . . . 929--945


International Journal of Quantum Chemistry
Volume 105, Number 1, 2005

                  Mihai V. Putz   Markovian approach of the electron
                                  localization functions . . . . . . . . . 1--11
                Dong-Xia Ma and   
              Neng-Wu Zheng and   
                       Jing Fan   Variational treatment on the energy of
                                  the He-sequence ground state with
                                  weakest bound electron potential model
                                  theory . . . . . . . . . . . . . . . . . 12--17
         Trilisa M. Perrine and   
         Rajat K. Chaudhuri and   
                  Karl F. Freed   Quadratic Padé approximants and the
                                  intruder state problem of multireference
                                  perturbation methods . . . . . . . . . . 18--33
                Frank E. Harris   Improving the efficiency of table-driven
                                  CI . . . . . . . . . . . . . . . . . . . 34--36
                 Li-Kai Yan and   
               Zhong-Min Su and   
                     Ke Tan and   
                  Min Zhang and   
                  Lun-Yu Qu and   
                 Rong-Shun Wang   Electronic properties of Strandberg
                                  anions: A DFT study of
                                  [X$_2$Mo$_5$O$_{23}$]$^{n-}$, (X =
                                  P$^V$, S$^{VI}$, As$^V$, Se$^{VI}$), and
                                  [(RP)$_2$Mo$_5$O$_{21}$]$^{4-}$ (R $=$
                                  H, CH$_3$, C$_2$H$_5$) . . . . . . . . . 37--42
                   S. Midda and   
                 N. C. Bera and   
                      A. K. Das   B3LYP density functional study on
                                  spectroscopic properties of CuO$^-$ and
                                  CuS$^-$  . . . . . . . . . . . . . . . . 43--47
                   Ling Qiu and   
               He Ming Xiao and   
                 Xue Hai Ju and   
                  Xue Dong Gong   Theoretical study of the structures and
                                  properties of cyclic nitramines:
                                  Tetranitrotetraazadecalin (TNAD) and its
                                  isomers  . . . . . . . . . . . . . . . . 48--56
                  Jie Zhang and   
               Shengyu Feng and   
               Dacheng Feng and   
                         Ju Xie   Theoretical study of 1,2-rearrangement
                                  in silylmethanethiol . . . . . . . . . . 57--65
               Shu-Zhen Liu and   
               Hong-Qi Wang and   
              Zheng-Yu Zhou and   
                Xiu-Li Dong and   
                   Xiao-Li Gong   Theoretical study of helical structure
                                  caused by chirality of cysteine dimer    66--73
               Zs. Szekeres and   
            F. Bogár and   
                  F. Bartha and   
                       J. Ladik   Geometry optimization of the cytosine
                                  molecules in a cytosine stack using the
                                  B3LYP crystal orbital method . . . . . . 74--78
              Tomoya Takada and   
               Hiroto Tachikawa   Hybrid DFT study of the hyperfine
                                  coupling constants of methyl radicals in
                                  model matrix lattices  . . . . . . . . . 79--83
              Anirban Panda and   
                Sambhu N. Datta   Transport of excitation energy in a
                                  molecular aggregate. VIII. Numerical
                                  simulation of exciton processes in
                                  thylakoid membrane . . . . . . . . . . . 84--98
                   Amlan K. Roy   Erratum: Amlan K. Roy, ``Studies on some
                                  singular potentials in quantum
                                  mechanics,'' International Journal of
                                  Quantum Chemistry (2005) \bf 104(6)
                                  861--870 . . . . . . . . . . . . . . . . 99--99

International Journal of Quantum Chemistry
Volume 105, Number 2, 2005

               Kaushik Maji and   
            S. P. Bhattacharyya   Quantum dynamics of a system of coupled
                                  nonlinear oscillators: Spectral and
                                  information entropy-based analysis . . . 101--107
               Xiaoling Luo and   
              Dianyong Tang and   
                        Ming Li   Computational investigation of enantio-
                                  and regioselectivity of
                                  rhodium-catalyzed asymmetric
                                  hydroformylation of vinyl formate with
                                  CHIRAPHOS-type ligand  . . . . . . . . . 108--123
                 Weigen Yan and   
              Yeong-Nan Yeh and   
                     Fuji Zhang   On the matching polynomials of graphs
                                  with small number of cycles of even
                                  length . . . . . . . . . . . . . . . . . 124--130
                 Weigen Yan and   
              Yeong-Nan Yeh and   
                     Fuji Zhang   Ordering the complements of trees by the
                                  number of maximum matchings  . . . . . . 131--141
                Y. F. Chang and   
                J. P. Zhang and   
                     H. Sun and   
                    B. Hong and   
                      Z. An and   
                     R. S. Wang   Geometry and stability of fullerene
                                  cages: C$_{24}$ to C$_{70}$  . . . . . . 142--147
              Guo-Yong Fang and   
                   Li-Na Xu and   
                 Xin-Gen Hu and   
                     Xin-Hua Li   Density functional theory study of the
                                  interaction between
                                  3-nitro-1,2,4-triazole-5-one and ammonia 148--153
              Guanghui Yang and   
                     Li Yao and   
                  Xin Zhang and   
              Qingtian Meng and   
                      Ke-Li Han   Theoretical study of the mechanism for
                                  spin-forbidden quenching process
                                  O($^1$D) $+$ CO$_2$ ($^1 \Sigma $) $
                                  \rightarrow $ O($^3$P) $+$ CO$_2$ ($^1
                                  \Sigma $)  . . . . . . . . . . . . . . . 154--159
                O. Eriksson and   
                J. M. Wills and   
         M. Colarieti-Tosti and   
               S. Leb\`egue and   
                    A. Grechnev   Many-body projector orbitals for
                                  electronic structure theory of strongly
                                  correlated electrons . . . . . . . . . . 160--165
      K. R. S. Chandrakumar and   
            Tapan K. Ghanty and   
                Swapan K. Ghosh   Ab initio studies on the polarizability
                                  of lithium clusters: Some unusual
                                  results  . . . . . . . . . . . . . . . . 166--173
         Claudio J. A. Mota and   
          Daniel L. Bhering and   
Alejandro Ramírez-Solís   Activation of alkanes on zeolites: A DFT
                                  study of hydride abstraction and
                                  dehydrogenation on extra-framework
                                  aluminum species . . . . . . . . . . . . 174--185
             Lianxiang Song and   
                 Yuxiang Bu and   
                        Ping Li   Hydrogen bond character and proton
                                  transfer behavior in water--thiophenol
                                  clusters and their cation radicals:
                                  Insight into water number size
                                  dependence . . . . . . . . . . . . . . . 186--198
            E. A. Boudreaux and   
                      E. Baxter   Erratum: E. A. Boudreaux and E. Baxter,
                                  ``More QR-SCMEH-MO calculations on group
                                  VIB transition metal molecules, M$_2$ (M
                                  $=$ Cr, Mo, W, Sg) valence and
                                  valence-core effects,'' International
                                  Journal of Quantum Chemistry (2004) \bf
                                  100(6) 1170--1178  . . . . . . . . . . . 199--199

International Journal of Quantum Chemistry
Volume 105, Number 3, 2005

           Bholanath Mandal and   
               Kakali Datta and   
             Manas Banerjee and   
              Asok K. Mukherjee   Construction and utilisation of planar
                                  graphs of two series of IPR fullerenes
                                  through the use of threefold rotational
                                  symmetry . . . . . . . . . . . . . . . . 201--208
           Panchanan Puzari and   
              Biplab Sarkar and   
              Satrajit Adhikari   Quantum dynamics of inelastic scattering
                                  with a moving grid . . . . . . . . . . . 209--224
              Masashi Gotoh and   
         Masanori Tachikawa and   
                Kotaro Ryuo and   
            Kotoku Sasagane and   
            Kazunari Suzuki and   
              Kazuhide Mori and   
            Shinichiro Nakamura   The first and second derivative matrices
                                  in the random phase approximation scheme
                                  by using the Lagrangian technique  . . . 225--231
                   V. Gineityte   Localized molecular orbitals in the
                                  Hückel model of perturbed alternant
                                  hydrocarbons and their relation to the
                                  charge--bond order matrix  . . . . . . . 232--245
                    A. I. Panin   Electronic Fock spaces: Phase prefactors
                                  and new algebraic structure  . . . . . . 246--259
           Gustavo R. Silva and   
         Itamar Borges, Jr. and   
        Jose D. Figueroa-Villar   DFT conformational studies of the HI-6
                                  molecule . . . . . . . . . . . . . . . . 260--269
             Dulal C. Ghosh and   
             Soma Bhattacharyya   Computation of quantum mechanical
                                  hybridization and dipole correlation of
                                  the electronic structure of the
                                  F$_3$B--NH$_3$ supermolecule . . . . . . 270--279
                 M. N. Huda and   
                      A. K. Ray   Ab initio study of molecular oxygen
                                  adsorption on Pu (111) surface . . . . . 280--291
           Kanda Nivesanond and   
               Anik Peeters and   
                Dirk Lamoen and   
          Christian Van Alsenoy   Ab initio calculation of the interaction
                                  energy in the P2 binding pocket of HIV-1
                                  protease . . . . . . . . . . . . . . . . 292--299

International Journal of Quantum Chemistry
Volume 105, Number 4, 2005

              Jerzy Leszczynski   Preface  . . . . . . . . . . . . . . . . 301--301
        Zoltán Varga and   
           Attila Kovács   Hydrogen bonding in peptide secondary
                                  structures . . . . . . . . . . . . . . . 302--312
           Fillmore Freeman and   
             Bagrat A. Shainyan   Relative energies of conformations and
                                  sulfinyl oxygen-induced
                                  pentacoordination at silicon in 4-bromo-
                                  and 4,4-dibromo-4-silathiacyclohexane
                                  1-oxide: A computational study . . . . . 313--324
              A. Michalkova and   
              L. D. Johnson and   
                    L. Gorb and   
               O. A. Zhikol and   
             O. V. Shishkin and   
                 J. Leszczynski   Theoretical study of adsorption of
                                  methyl tert-butyl ether on broken clay
                                  minerals surfaces  . . . . . . . . . . . 325--340
             Peter Politzer and   
                 Yuguang Ma and   
                   Pat Lane and   
               Monica C. Concha   Computational prediction of standard
                                  gas, liquid, and solid-phase heats of
                                  formation and heats of vaporization and
                                  sublimation  . . . . . . . . . . . . . . 341--347
           Zuhail Sainudeen and   
             Paresh Chandra Ray   Nonlinear optical properties of ionic
                                  NLO chromophores: An attempt to bridge
                                  the gap between computation and
                                  experiment . . . . . . . . . . . . . . . 348--358
               Jian-Ge Zhou and   
                Frank Hagelberg   Adsorption of 1-propanol on the Si(100)
                                  surface  . . . . . . . . . . . . . . . . 359--367
           N. U. Zhanpeisov and   
                  S. Nishio and   
                    H. Fukumura   Density functional theory study of
                                  vibrational properties of the
                                  3,4,9,10-perylene tetracarboxylic
                                  dianhydride (PTCDA) molecule: IR, Raman,
                                  and UV-vis spectra . . . . . . . . . . . 368--375
           N. U. Zhanpeisov and   
                    K. Ohta and   
                S. Kajimoto and   
                  J. Hobley and   
                K. Hatanaka and   
                    H. Fukumura   Density functional theory study of the
                                  origin of IR and Raman band shifts in
                                  H-bond complexes of triethylamine with
                                  water  . . . . . . . . . . . . . . . . . 376--386
               M. K. Shukla and   
              Jerzy Leszczynski   Time-dependent density functional theory
                                  (TD-DFT) study of the excited state
                                  proton transfer in hypoxanthine  . . . . 387--395
              Ming-Ju Huang and   
                 Ken S. Lee and   
               Sharon J. Hurley   Nuclear magnetic resonance spectral
                                  analysis and molecular properties of
                                  berberine  . . . . . . . . . . . . . . . 396--409
          Morgan E. Lawrenz and   
               E. A. Salter and   
         Andrzej Wierzbicki and   
                 W. J. Thompson   Molecular modeling study of binding to
                                  the catalytic site of PDE4 enzymes by a
                                  novel class of inhibitors  . . . . . . . 410--415
           Fillmore Freeman and   
             Christine Fang and   
             David V. Hoang and   
                  Khue M. Trinh   Density functional theory study of the
                                  relative energies and structures of the
                                  chair, twist, and boat conformations of
                                  stannacyclohexane,
                                  1-methylstannacyclohexane, and
                                  1,1-dimethylstannacyclohexane  . . . . . 416--428
          Tomekia M. Simeon and   
                 Ilya Yanov and   
              Jerzy Leszczynski   Ab initio quantum chemical studies of
                                  fullerene molecules with substitutes
                                  C$_{59}$X [X $=$ Si, Ge, Sn],
                                  C$_59$X$^-$ [X $=$ B, Al, Ga, In], and
                                  C$_59$X [X $=$ N, P, As, Sb] . . . . . . 429--436
           Ali G. Abo-Riziq and   
           John E. Bushnell and   
              Bridgit Crews and   
        Michael P. Callahan and   
                Louis Grace and   
          Mattanjah S. De Vries   Discrimination between diastereoisomeric
                                  dipeptides by IR--UV double resonance
                                  spectroscopy and ab initio calculations  437--445
       Ramaiyer Venkatraman and   
         Paresh Chandra Ray and   
          Frank R. Fronczek and   
               Jagdish P. Singh   Structure and nonlinear optical
                                  properties of the HMT--CDA 1:1 adduct:
                                  Experimental and DFT approach  . . . . . 446--452

International Journal of Quantum Chemistry
Volume 105, Number 5, 2005

               Shi-Hai Dong and   
            Chang-Yuan Chen and   
               M. Lozada-Cassou   Quantum properties of complete solutions
                                  for a new noncentral ring-shaped
                                  potential  . . . . . . . . . . . . . . . 453--462
         George A. Hagedorn and   
                Julio H. Toloza   Exponentially accurate quasimodes for
                                  the time-independent Born--Oppenheimer
                                  approximation on a one-dimensional
                                  molecular system . . . . . . . . . . . . 463--477
           Fahrettin Gogtas and   
               Niyazi Bulut and   
                  Sinan Akpinar   Quantum wave packet calculation of
                                  reaction probabilities, cross sections,
                                  and rate constants for the C($^1$D) + HD
                                  reaction . . . . . . . . . . . . . . . . 478--484
    Mohammad Reza Darafsheh and   
           Ali Reza Ashrafi and   
                Arash Darafsheh   Computing the full nonrigid group of
                                  tetra-tert-butyltetrahedrane using
                                  wreath product . . . . . . . . . . . . . 485--492
          D\vzevad Belki\'c and   
                 Karen Belki\'c   Fast Padé transform for optimal
                                  quantification of time signals from
                                  magnetic resonance spectroscopy  . . . . 493--510
             Hsiu-Yao Cheng and   
                   Shyang Chang   Density functional theory of the
                                  iron--nitrosyl $ (S = 3 / 2) $ complex   511--517
Víctor M. Ramírez-Ramírez and   
              Ignacio Nebot-Gil   Theoretical study of the formation
                                  reaction of the methyl vinyl ketone: A
                                  conformational approach  . . . . . . . . 518--526
                    Hao Sun and   
               Yi-Zhen Tang and   
            Zhan-Liang Wang and   
                Xiu-Mei Pan and   
                Ze-Sheng Li and   
                 Rong-Shun Wang   DFT investigation of the mechanism of
                                  CH$_2$CO + O($^3$P) reaction . . . . . . 527--532

International Journal of Quantum Chemistry
Volume 105, Number 6, 2005

            N. Y. Öhrn and   
                    J. R. Sabin   Introduction . . . . . . . . . . . . . . 533--533
        Jean-Marie André   In memory of Carl Moser  . . . . . . . . 534--534
                      Anonymous   List of participants . . . . . . . . . . 535--552
            Denis Jacquemin and   
          Eric A. Perp\`ete and   
        Jean-Marie André   NLO response of polymethineimine and
                                  polymethineimine/polyacetylene
                                  conformers: Assessment of electron
                                  correlation effects  . . . . . . . . . . 553--563
       Jonathan C. Boettger and   
                    Asok K. Ray   Relativistic LCGTO-FF calculations of
                                  quantum-size effects in plutonium films  564--570
               Hidemi Nagao and   
                Hiroyuki Kawabe   Theoretical studies on effective
                                  interactions in two-band system  . . . . 571--579
          Matthew D. Liptak and   
              George C. Shields   Comparison of density functional theory
                                  predictions of gas-phase deprotonation
                                  data . . . . . . . . . . . . . . . . . . 580--587
             Ayumu Sugiyama and   
          Kimikazu Sugimori and   
             Tomofumi Shuku and   
            Taichi Nakamura and   
              Hiroaki Saito and   
               Hidemi Nagao and   
            Hiroyuki Kawabe and   
              Kiyoshi Nishikawa   Electronic structure of the active site
                                  with two configurations of azurin  . . . 588--595
          Kimikazu Sugimori and   
                 Tomoya Ito and   
               Hidemi Nagao and   
              Kiyoshi Nishikawa   Theoretical study of multiphoton
                                  processes in diatomic molecules  . . . . 596--604
           Shusuke Yamanaka and   
                 Ryo Takeda and   
               Mitsuo Shoji and   
          Yasutaka Kitagawa and   
              Hiroaki Honda and   
              Kizashi Yamaguchi   Quantum spin correction scheme for ab
                                  initio spin-unrestricted solutions:
                                  Multiple bonds case  . . . . . . . . . . 605--614
          Masahiro Takahata and   
               Mitsuo Shoji and   
               Hiroya Nitta and   
                 Ryo Takeda and   
           Shusuke Yamanaka and   
          Mitsutaka Okumura and   
           Masayoshi Nakano and   
              Kizashi Yamaguchi   Quantum dynamics in high-spin molecules,
                                  spin dendrimers, and spin lattices . . . 615--627
                   M. Shoji and   
                 K. Koizumi and   
                Y. Kitagawa and   
                S. Yamanaka and   
                T. Kawakami and   
                 M. Okumura and   
                   K. Yamaguchi   Theory of chemical bonds in
                                  metalloenzymes II: Hybrid-DFT studies in
                                  iron--sulfur clusters  . . . . . . . . . 628--644
                Akifumi Oda and   
               Hidemi Nagao and   
          Yasutaka Kitagawa and   
           Yasuteru Shigeta and   
               Mitsuo Shoji and   
               Hiroya Nitta and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Search for the ground states of Ising
                                  spin clusters by using the genetic
                                  algorithms . . . . . . . . . . . . . . . 645--654
           Takashi Kawakami and   
          Takeshi Taniguchi and   
          Tomohiro Hamamoto and   
          Yasutaka Kitagawa and   
          Mitsutaka Okumura and   
              Kizashi Yamaguchi   Possibilities of molecule-based
                                  spintoronics of DNA wires, sheets, and
                                  related materials  . . . . . . . . . . . 655--671
                Xiangzhu Li and   
                   Josef Paldus   Recursive generation of natural orbitals
                                  in a truncated orbital space . . . . . . 672--678
                 K. Capelle and   
        Valter L. Líbero   Spin-density functional theory: Some
                                  open problems and application to
                                  inhomogeneous Heisenberg models  . . . . 679--686
                S. Yamanaka and   
                 K. Koizumi and   
                Y. Kitagawa and   
                T. Kawakami and   
                 M. Okumura and   
                   K. Yamaguchi   Chemical bonding, less screening, and
                                  Hund's rule revisited  . . . . . . . . . 687--700
                    N. H. March   Relativistic density functional theory
                                  posed in terms of difference equations   701--708
            Enrico Clementi and   
              Giorgina Corongiu   Comments on computational chemistry:
                                  From diatomic molecules to large
                                  biochemical systems  . . . . . . . . . . 709--730
          J. J. Peña and   
          M. A. Romero-Romo and   
                 J. Morales and   
     J. L. López-Bonilla   Exactly solvable combined potentials and
                                  their isospectral partners from SUSY . . 731--739
           Daniel E. Bacelo and   
             R. C. Binning, Jr.   Theoretical modeling of the peroxide
                                  stretch in H$_2$O$_2$, F$_2$O$_2$, and
                                  Fe$_2$O$_4$  . . . . . . . . . . . . . . 740--749
            Minaru Kawamura and   
            Takuji Morimoto and   
             Takashi Kumaya and   
              Ryuichi Sawae and   
           Kenichi Takarabe and   
              Yoshinori Manmoto   Experimental investigation of
                                  decoherence in maximally entangled mixed
                                  states . . . . . . . . . . . . . . . . . 750--757
             Yoshiyuki Mori and   
              Ryuichi Sawae and   
            Minaru Kawamura and   
              Toshio Sakata and   
               Kenichi Takarabe   Quantum circuits for an effective pure
                                  state in NMR quantum computer  . . . . . 758--761
                       A. Salam   Generalized expressions for resonant
                                  excitation transfer and retarded
                                  dispersion energy shifts obtained using
                                  multipolar quantum electrodynamics . . . 762--766
               J. T. Alford and   
               B. A. Landis and   
                 J. W. Mintmire   Theoretical elastic properties of
                                  single-walled carbon nanotubes . . . . . 767--771
             S. L. Elizondo and   
                 J. W. Mintmire   Simulations of metal nanowires . . . . . 772--780
               William H. Adams   Convergence radii of five intermolecular
                                  perturbation theories applied to the
                                  interaction between two hydrogen atoms   781--793
         J. Récamier and   
        W. L. Mochán and   
                   J. Maytorena   Nonlinear response of a deformed
                                  oscillator . . . . . . . . . . . . . . . 794--802
                    J. V. Ortiz   An efficient, renormalized self-energy
                                  for calculating the electron binding
                                  energies of closed-shell molecules and
                                  anions . . . . . . . . . . . . . . . . . 803--808
              James W. King and   
              Stephen P. Molnar   Structural connotations of bioactivity
                                  in a series of organophosphinates  . . . 809--816
                   M. Borgh and   
                M. Toreblad and   
                M. Koskinen and   
                M. Manninen and   
             S. Åberg and   
                  S. M. Reimann   Correlation and spin polarization in
                                  quantum dots: Local spin density
                                  functional theory revisited  . . . . . . 817--825
              Dominik Gront and   
      Ulrich H. E. Hansmann and   
               Andrzej Kolinski   Exploring protein energy landscapes with
                                  hierarchical clustering  . . . . . . . . 826--830
              Giorgina Corongiu   HF--HL method: Combination of
                                  Hartree--Fock and Heitler--London
                                  approximations . . . . . . . . . . . . . 831--838
                A. V. Larin and   
                C. Hansenne and   
            D. N. Trubnikov and   
              D. P. Vercauteren   Evaluation of electric field within
                                  pores of aluminophosphate sieves . . . . 839--856
                Frank E. Harris   Recurrence relations for matrix elements
                                  of few-body correlated wave functions    857--865
              Johan Ulander and   
                    Anders Broo   Use of empirical correction terms in
                                  calculating ionization constants . . . . 866--874
           Jacek Korchowiec and   
               Feng Long Gu and   
                    Yuriko Aoki   Elongation method at restricted
                                  open-shell Hartree--Fock level of theory 875--882
          Richard H. Squire and   
                Norman H. March   Quantum phase transitions and
                                  superconductivity: Proposal for the
                                  phase diagram of alkali-doped fullerides
                                  and by universality HTSC including
                                  Wigner solids  . . . . . . . . . . . . . 883--897
               Natcha Injan and   
            Narong Pannorad and   
             Michael Probst and   
               Jumras Limtrakul   Pyridine adsorbed on H-Faujasite
                                  zeolite: Electrostatic effect of the
                                  infinite crystal lattice calculated from
                                  a point charge representation  . . . . . 898--905
       Markus Büttiker and   
           David Sánchez   Interaction-induced magnetic field
                                  asymmetry of nonlinear mesoscopic
                                  electrical transport . . . . . . . . . . 906--913
        Joshua J. McClellan and   
           Thomas F. Hughes and   
             Rodney J. Bartlett   Application of the transfer Hamiltonian
                                  formalism to high-energy model systems   914--920
             Yuriy G. Khait and   
               Mark R. Hoffmann   Table-CI with macroconfiguration
                                  approach for describing electronic
                                  states of molecules in intense radiation
                                  fields . . . . . . . . . . . . . . . . . 921--928
        Stanislav Ked\vzuch and   
       Matú\vs Milko and   
                     Jozef Noga   Alternative formulation of the matrix
                                  elements in MP2-R12 theory . . . . . . . 929--936
Gustavo Pierdominici-Sottile and   
       Julián Echave and   
                  Juliana Palma   Quantum study of the structure of the
                                  active site of methylamine dehydrogenase 937--945


International Journal of Quantum Chemistry
Volume 106, Number 1, 2006

                Frank E. Harris   Mathematical Methods and Symbolic
                                  Calculation in Chemistry and Chemical
                                  Biology --- Introduction . . . . . . . . 1--2
            Frank H. Stillinger   Perspective: An historical perspective   3--3
                  Silviu Guiasu   Using symbolic computing in building
                                  probabilistic models for atoms . . . . . 4--26
         R. D. Muhandiramge and   
                     J. B. Wang   Spin-adapted states: A basis for quantum
                                  dot structure calculation  . . . . . . . 27--53
            Frank E. Harris and   
           Hendrik J. Monkhorst   Integrals for fully correlated Gaussians
                                  in relative coordinates  . . . . . . . . 54--64
             Hassan Safouhi and   
              Ahmed Bouferguene   Symbolic programming language in
                                  molecular multicenter integral problem   65--78
              Piotr Piecuch and   
                  So Hirata and   
             Karol Kowalski and   
              Peng-Dong Fan and   
              Theresa L. Windus   Automated derivation and parallel
                                  computer implementation of renormalized
                                  and active-space coupled-cluster methods 79--97
                   S. Fritzsche   Application of point-group symmetries in
                                  chemistry and physics: A
                                  computer-algebraic approach  . . . . . . 98--129
            Christophe Iung and   
                   Fabien Gatti   Polyspherical parametrization of an
                                  N-atom system: Principles and
                                  applications . . . . . . . . . . . . . . 130--151
               Desheng Wang and   
                Aron Kuppermann   Use of symbolic algebra in the
                                  calculation of hyperspherical harmonics  152--166
              Benjamin Vail and   
                Damian Aris and   
                 Mihai Scarlete   Symbolic computation engines and
                                  molecular modeling templates:
                                  Maple-assisted point group analysis of
                                  the vibrational activity of molecules    167--175
      Evangelos A. Coutsias and   
                 Chaok Seok and   
          Michael J. Wester and   
                    Ken A. Dill   Resultants and loop closure  . . . . . . 176--189
          Ioannis Z. Emiris and   
   Epaminondas D. Fritzilas and   
                 Dinesh Manocha   Algebraic algorithms for structure
                                  determination in biological chemistry    190--210
            Gary M. Lampman and   
              James C. Aumiller   Geometry of 1,3-dihalocyclobutanes by
                                  dipole moment analysis . . . . . . . . . 211--214
         Michael P. Barnett and   
             Joseph F. Capitani   Modular chemical geometry and symbolic
                                  calculation  . . . . . . . . . . . . . . 215--227
                Simon J. Fraser   Symbolic methods for invariant manifolds
                                  in chemical kinetics . . . . . . . . . . 228--243
           Artur Ratkiewicz and   
                Thanh N. Truong   Automated mechanism generation: From
                                  symbolic calculation to complex
                                  chemistry  . . . . . . . . . . . . . . . 244--255
             Necmettin Yildirim   Use of symbolic and numeric computation
                                  techniques in analysis of biochemical
                                  reaction networks  . . . . . . . . . . . 256--265
                 Peter E. Hydon   Introduction to symmetry methods in the
                                  solution of differential equations that
                                  occur in chemistry and chemical biology  266--277
                  Willy Hereman   Symbolic computation of conservation
                                  laws of nonlinear partial differential
                                  equations in multi-dimensions  . . . . . 278--299
            Noël Boens and   
                 Marcel Ameloot   Compartmental modeling and
                                  identifiability analysis in
                                  photophysics: Review . . . . . . . . . . 300--315
               Bettina Eick and   
               Bernd Souvignier   Algorithms for crystallographic groups   316--343
             Peter Güntert   Symbolic NMR product operator
                                  calculations . . . . . . . . . . . . . . 344--350
             Michael P. Barnett   Mathematical methods and symbolic
                                  calculation in chemistry and chemical
                                  biology---The gathering momentum . . . . 351--354

International Journal of Quantum Chemistry
Volume 106, Number 2, 2006

                 G. D. Fletcher   Recursion formula for electron repulsion
                                  integrals over Hermite polynomials . . . 355--360
                  Mihai V. Putz   Systematic formulations for
                                  electronegativity and hardness and their
                                  atomic scales within density functional
                                  softness theory  . . . . . . . . . . . . 361--389
        S. K. Bandyopadhyay and   
               K. Bhattacharyya   Behavior of the Dirichlet boundary for
                                  wave functions in a class of singular
                                  potentials . . . . . . . . . . . . . . . 390--400
     O. Álvarez-Bajo and   
                       R. Lemus   General approach for the construction of
                                  hybrid orbitals  . . . . . . . . . . . . 401--414
             C. Amuba Singh and   
              O. Babynanda Devi   Ladder operators for the Kratzer
                                  oscillator and the Morse potential . . . 415--425
                Sen-Peng Eu and   
                Bo-Yin Yang and   
                  Yeong-Nan Yeh   Generalized Wiener indices in hexagonal
                                  chains . . . . . . . . . . . . . . . . . 426--435
            Emil I. Proynov and   
                Ajit J. Thakkar   Is combining meta-GGA correlation
                                  functionals with the OPTX exchange
                                  functional useful? . . . . . . . . . . . 436--446
                 Lulu Huang and   
                  Lou Massa and   
                   Jerome Karle   Kernel energy method: Basis functions
                                  and quantum methods  . . . . . . . . . . 447--457
              Serafin Fraga and   
José M. García De La Vega and   
                  Eric S. Fraga   Schrödinger--Riccati equation:
                                  Feasibility study for the
                                  He-isoelectronic series  . . . . . . . . 458--464
                  A. N. Sil and   
                P. K. Mukherjee   Spectral properties of helium-like ions
                                  under strongly coupled plasma conditions 465--477
              B. L. Burrows and   
                       M. Cohen   Exact solutions for spherically confined
                                  hydrogen-like atoms  . . . . . . . . . . 478--484
               J. C. Angulo and   
                      E. Romera   Bare Coulomb field and atomic reciprocal
                                  form factor  . . . . . . . . . . . . . . 485--489
                    Yi Liao and   
               Zhong-Min Su and   
                  Yu-He Kan and   
                Shu-Mei Yue and   
               Jian-Fang Ma and   
                    Ji-Hua Yang   Effect of water on zinc (II), cadmium
                                  (II) complexes with pyridylimidazole:
                                  Theoretical study of stability and
                                  electronic spectrum  . . . . . . . . . . 490--500
                   Milena Shahu   CASSCF study into the mechanism for
                                  predissociation of the allyl radical . . 501--506
                Seth Difley and   
                    Jack Simons   Role of angular electron pair
                                  correlation in stabilizing C . . . . . . 507--513
              Xin-Ming Zhou and   
              Zheng-Yu Zhou and   
                 Qun-Yan Wu and   
         Abraham F. Jalbout and   
                      Nan Zhang   Reaction of CH$_3$O$_2$ and HO$_2$: Ab
                                  initio characterization of dimer
                                  structure and vibrational mode analysis
                                  for reaction mechanisms  . . . . . . . . 514--525
                     Shi Wu and   
                     Qiwen Teng   Studies of equilibrium geometries and
                                  electronic spectra for C$_{78}$O$_4$ . . 526--532
           Claudio Amovilli and   
                Norman H. March   Feynman propagator and Slater sum for a
                                  model Hamiltonian motivated by H in an
                                  intense magnetic field . . . . . . . . . 533--541
        B. M. Cabrera-Vivas and   
             Flor P. Pineda and   
   S. García-Hidalgo and   
M. G. Múñoz-Arenas and   
      F. J. Meléndez and   
            Y. Reyes-Ortega and   
     Juan Carlos Ramírez   Theoretical study of structural features
                                  of endo, exo double bonds and side chain
                                  in 14$ \alpha $-demethylation of
                                  lanosterol . . . . . . . . . . . . . . . 542--549
                    V. S. Zotev   Comment on ``New methods for old Coulomb
                                  few-body problems''  . . . . . . . . . . 550--551
            Frank E. Harris and   
           Alexei M. Frolov and   
           Vedene H. Smith, Jr.   Re: Comment on ``New methods for old
                                  Coulomb few-body problems''  . . . . . . 552--553
    Catalina Soriano-Correa and   
       Angélica Raya and   
Juan F. Sánchez-Ruiz and   
            Rodolfo O. Esquivel   Erratum: Electronic and physicochemical
                                  properties of selected nitrofurans: A
                                  theoretical study International Journal
                                  of Quantum Chemistry (2005) 104(4)
                                  491--496 . . . . . . . . . . . . . . . . 554--554

International Journal of Quantum Chemistry
Volume 106, Number 3, 2006

        Stefano Evangelisti and   
              Thierry Leininger   Preface  . . . . . . . . . . . . . . . . 555--555
                      Anonymous   List of participants . . . . . . . . . . 556--564
             Stefan Loverix and   
                Wim Versees and   
               Jan Steyaert and   
                 Paul Geerlings   Quantum chemical study of leaving group
                                  activation in \em T. vivax nucleoside
                                  hydrolase  . . . . . . . . . . . . . . . 565--570
            A. M. Tokmachev and   
       A. L. Tchougréeff   Group functions approach based on the
                                  combination of strictly local geminals
                                  and molecular orbitals . . . . . . . . . 571--587
        Beno\^\it Champagne and   
    Valérie Cavillot and   
    Jean-Marie André and   
   Philippe François and   
         Ardéchir Momtaz   Density functional theory investigation
                                  of the alkylating strength of
                                  organoaluminum co-catalysts for
                                  Ziegler--Natta polymerization  . . . . . 588--598
             Olivier Quinet and   
        Beno\^\it Champagne and   
       Stan J. A. Van Gisbergen   Time-dependent density functional theory
                                  simulation of hyper-Raman spectra  . . . 599--608
            J. Pitarch-Ruiz and   
              C. J. Calzado and   
             S. Evangelisti and   
                      D. Maynau   Reduction of the CI dimension based on
                                  the use of local orbitals: Application
                                  to conjugated systems and excited states 609--622
             Ernesto Garcia and   
      Carlos Sánchez and   
   Aurelio Rodríguez and   
               Antonio Lagan\`a   MEP--MPE potential energy surface for
                                  the Cl + CH$_4$ $ \rightarrow $ HCl +
                                  CH$_3$ reaction  . . . . . . . . . . . . 623--630
              M. Cacciatore and   
                  M. Rutigliano   Semiclassical molecular dynamics
                                  simulation of surface processes:
                                  Application to the hydrogen atom
                                  recombination on graphite  . . . . . . . 631--635
               \L. Walewski and   
                D. Krachtus and   
                 S. Fischer and   
                J. C. Smith and   
                   P. Ba\la and   
                      B. Lesyng   SCC-DFTB energy barriers for single and
                                  double proton transfer processes in the
                                  model molecular systems malonaldehyde
                                  and porphycene . . . . . . . . . . . . . 636--640
               T. Dottorini and   
                     P. Cozzini   Probing the binding of ligands to
                                  estrogen receptor using an empirical
                                  system . . . . . . . . . . . . . . . . . 641--646
             Pietro Cozzini and   
          Micaela Fornabaio and   
          Andrea Mozzarelli and   
         Francesca Spyrakis and   
            Glen E. Kellogg and   
              Donald J. Abraham   Water: How to evaluate its contribution
                                  in protein--ligand interactions  . . . . 647--651
              J. M. M. Cordeiro   Dynamics of meso and thermo citrate
                                  synthases with implicit solvation  . . . 652--658
         Inés Corral and   
           Otilia Mó and   
     Manuel Yáñez   Analysis of the bonding in XH$_3$Cu$^+$
                                  (X $=$ B, Al, Ga) complexes  . . . . . . 659--663
               Adam Gorecki and   
                 Piotr Bala and   
                  Bogdan Lesyng   Parallelization of the quantum dynamics
                                  code for cluster architecture and its
                                  applications to the Gross--Pitaevskii
                                  equation . . . . . . . . . . . . . . . . 664--669
                 B. Lasorne and   
   M. C. Bacchus-Montabonel and   
                   N. Vaeck and   
            M. Desouter-Lecomte   Quantum dynamics simulations of
                                  photodissociation reactions  . . . . . . 670--675
              Marie Leblanc and   
                Didier Siri and   
       Sylvain R. A. Marque and   
            Sandra Grimaldi and   
               Denis Bertin and   
                     Paul Tordo   $ \beta $-Fragmentation of alkoxyl
                                  radicals: Natural bond orbital analysis  676--685
           Celestino Angeli and   
             Stefano Borini and   
             Alex Cavallini and   
              Mirko Cestari and   
           Renzo Cimiraglia and   
              Lara Ferrighi and   
                  Manuel Sparta   Developments in the $n$-electron valence
                                  state perturbation theory  . . . . . . . 686--691
             Matthias Tacke and   
             Rosaria Leyden and   
              Laurence P. Cuffe   Reactions of methyllithium with CO and
                                  CNMe: Theoretical study  . . . . . . . . 692--696
                Issa Yavari and   
             Farough Nasiri and   
         Hoorieh Djahaniani and   
                  Arash Jabbari   Ab initio molecular orbital study of
                                  conformational properties of
                                  cyclohexyne, cycloheptyne, and
                                  cyclooctyne  . . . . . . . . . . . . . . 697--703
              Etienne Derat and   
             James Bouquant and   
            Philippe Bertus and   
              Jan Szymoniak and   
         Stéphane Humbel   Reactivity of dialkylzirconium species
                                  and solvent polarity . . . . . . . . . . 704--711
              Francisco Torrens   Calculations of organic-solvent
                                  dispersions of single-wall carbon
                                  nanotubes  . . . . . . . . . . . . . . . 712--718
          Anouk Gaudel-Siri and   
             Jean-Marc Pons and   
     Nathalie Piétri and   
Isabelle Tamburelli-Couturier and   
             Jean-Pierre Aycard   Reaction of trimethylsilylketene with
                                  HCl: Mechanistic study . . . . . . . . . 719--726
           Yannick Carissan and   
            Fabienne Bessac and   
             Fabienne Alary and   
          Jean-Louis Heully and   
                 Romuald Poteau   What can we do with an effective group
                                  potential? . . . . . . . . . . . . . . . 727--733
Frédéric Castet and   
            Laurent Ducasse and   
                  Alain Fritsch   From organic superconductors to DNA:
                                  Fragment orbital-based model . . . . . . 734--746
  Monika Aranyosiová and   
Ol'ga Vollárová and   
           Ján Benko and   
       Ivan \vcernu\vsák   Intramolecular hydrogen bonds in
                                  thiolato-, sulfenato-, and
                                  sulfinato-Co(III) complexes  . . . . . . 747--763
          Emmanuel Fromager and   
        Christian Teichteil and   
                  Laurent Maron   Extraction of shape-consistent
                                  spin-orbit pseudo-potential from an
                                  effective spin-orbit parameter and
                                  application to the tellurium atom  . . . 764--771
                      Anonymous   Lulu Huang, Lou Massa, Jerome Karle,
                                  ``Kernel energy method illustrated with
                                  peptides,'' Internationl Journal of
                                  Quantum Chemistry (2005) 103(6) 808--817 772--772

International Journal of Quantum Chemistry
Volume 106, Number 4, 2006

                      Jan Franz   Multi-state multi-reference
                                  Mòller--Plesset second-order perturbation
                                  theory for molecular calculations  . . . 773--786
          David C. Thompson and   
                  Paul W. Ayers   Thinking inside the box: Novel linear
                                  scaling algorithm for Coulomb potential
                                  evaluation . . . . . . . . . . . . . . . 787--794
             Z. Kalogiratou and   
            Th. Monovasilis and   
                    T. E. Simos   Computation of the eigenvalues of the
                                  one-dimensional Schrödinger equation by
                                  symplectic methods . . . . . . . . . . . 795--802
           Tomomi Shimazaki and   
               Koichi Yamashita   Theoretical study of molecular
                                  conduction: I. Effective Green's
                                  function based on perturbation theory    803--813
             Sabyasachi Kar and   
                       Y. K. Ho   Bound states of helium atom in dense
                                  plasmas  . . . . . . . . . . . . . . . . 814--822
            Ernesto Estrada and   
Juan A. Rodríguez-Velázquez and   
                 Milan Randi\'c   Atomic branching in molecules  . . . . . 823--832
           Fahrettin Gogtas and   
                   Niyazi Bulut   Quantum wave packet study of N($^2$D)
                                  $+$ H$_2$ reactive scattering  . . . . . 833--838
            Zhi-Xiang Huang and   
                  Xian-Liang Wu   Symplectic partitioned Runge--Kutta
                                  scheme for Maxwell's equations . . . . . 839--842
                  Tapas Kar and   
                 Steve Scheiner   Cooperativity of conventional and
                                  unconventional hydrogen bonds involving
                                  imidazole  . . . . . . . . . . . . . . . 843--851
                  M. Elango and   
           R. Parthasarathi and   
             V. Subramanian and   
                P. K. Chattaraj   Alkylation of enolates: An
                                  electrophilicity perspective . . . . . . 852--862
        Rafie H. Abu-Eittah and   
            Adel A. Mohamed and   
               Ahmed M. Al-Omar   Theoretical investigation of the
                                  decomposition of acyl azides: Molecular
                                  orbital treatment  . . . . . . . . . . . 863--875
        Andrew E. Shchavlev and   
        Alexei N. Pankratov and   
             Alexei V. Shalabay   DFT computational studies on rotation
                                  barriers, tautomerism, intramolecular
                                  hydrogen bond, and solvent effects in
                                  8-hydroxyquinoline . . . . . . . . . . . 876--886
             Biplab Goswami and   
             Chanchal Ghosh and   
                Sougata Pal and   
                  Pranab Sarkar   Theoretical studies of structural and
                                  electronic properties of Al$_n$As$_n$
                                  clusters . . . . . . . . . . . . . . . . 887--893
                    Hao Sun and   
               Hong-Qing He and   
                    Bo Hong and   
             Ying-Fei Chang and   
                     Zhe An and   
                 Rong-Shun Wang   Theoretical study of the mechanism of
                                  CH$_2$CO + CN reaction . . . . . . . . . 894--905
        Fernando Mendizabal and   
                 Dana Reyes and   
              Claudio Olea-Azar   Complexes self-associate by hydrogen
                                  bonding and metallophilic attraction:
                                  Theoretical study  . . . . . . . . . . . 906--912
                 Kakali Sen and   
                Samita Basu and   
        Dhananjay Bhattacharyya   Ab initio studies on excited state
                                  intramolecular electron transfer in
                                  4-amino-N-methylphthalimide and
                                  3-amino-N-methylphthalimide  . . . . . . 913--927
               Antonio Vila and   
            Ricardo A. Mosquera   Are the hydrogen bonds involving sulfur
                                  bases inverse or anomalous?  . . . . . . 928--934
                 Dongmei Du and   
                   Zhengyu Zhou   Chiral discrimination in hydrogen-bonded
                                  complexes of hydrogen peroxide with
                                  methyl hydroperoxide: Theoretical study  935--942
                E. P. Muniz and   
                    F. E. Jorge   HF and MP2 calculations on CN$^-$,
                                  N$_2$, AlF, SiO, PN, SC, ClB, and P$_2$
                                  using correlated molecular wave
                                  functions  . . . . . . . . . . . . . . . 943--951
           Hiroyuki Shinoda and   
             Yoshihiro Mori and   
             Mineyuki Mizuguchi   Reinvestigation into the ring-opening
                                  process of monochloroethylene oxide by
                                  quantum chemical calculations  . . . . . 952--959
                   Yuhui Qu and   
                 Wanyong Ma and   
               Xiufang Bian and   
               Hongwei Tang and   
                   Weixing Tian   Electronic structure and stability of BP
                                  clusters: theoretical calculations for
                                  (BP)$_n$ $ (n = 2 {\rm - -}4)$ . . . . . 960--967
                   Ling Guo and   
                     Haishun Wu   Gallium phosphides GA$_m$P$_n$ $ (m + n
                                  = 2 {\rm - -}5)$ and their anions:
                                  Structures, electron affinities, and
                                  vibrational frequencies  . . . . . . . . 968--980
           Lawrence L. Lohr and   
                  S. M. Blinder   Semiempirical hyperspherical model for
                                  $^4$He$_N$ clusters  . . . . . . . . . . 981--985
          Lawrence J. Dunne and   
        Anna-Karin Axelsson and   
           Neil McN. Alford and   
            Jonathan Breeze and   
                  Xavi Aupi and   
          Erkki J. Brändas   Quasi-classical fluctuation--dissipation
                                  description of dielectric loss in oxides
                                  with implications for quantum
                                  information processing . . . . . . . . . 986--993
                 C. Romeike and   
             M. R. Wegewijs and   
                  W. Wenzel and   
                   M. Ruben and   
                   H. Schoeller   Charge-induced modulation of magnetic
                                  interactions in a $ [2 \times 2] $
                                  metal-organic grid complex . . . . . . . 994--1000
             P. Selvarengan and   
                 P. Kolandaivel   Theoretical study of CH\ldotsO hydrogen
                                  bond in proton transfer reaction of
                                  glycine  . . . . . . . . . . . . . . . . 1001--1008
                 E. Ventura and   
             S. A. Do Monte and   
                 W. Fragoso and   
                C. F. Braga and   
      R. C. M. U. Araújo   Effects of $ \pi $ bond type, backbone
                                  size, and halogen on structural and
                                  spectroscopic properties of
                                  hydrogen-bonded complexes of the X H
                                  \ldots $ \pi $ type between alkenes or
                                  alkynes and haloacids (HF and HCl) . . . 1009--1019
                    Mengtao Sun   Excited state properties of the
                                  chromophore of the asFP595
                                  chromoprotein: 2D and 3D theoretical
                                  analyses . . . . . . . . . . . . . . . . 1020--1026

International Journal of Quantum Chemistry
Volume 106, Number 5, 2006

      Mohammad Solimannejad and   
       Seyed Kamran Moayedi and   
                 Majid Tavakoli   Nonperturbative solutions for
                                  one-dimensional Schrödinger equation with
                                  position-dependent mass  . . . . . . . . 1027--1031
 Theodosios G. Douvropoulos and   
        Cleanthes A. Nicolaides   Semiclassical path integral theory of a
                                  double-well potential in an electric
                                  field  . . . . . . . . . . . . . . . . . 1032--1042
                 Á. Nagy   Hierarchy of equations in the
                                  generalized density functional theory    1043--1051
               K. Yamaguchi and   
                  M. Nakano and   
                   H. Nagao and   
                 M. Okumura and   
                S. Yamanaka and   
                T. Kawakami and   
                  S. Yamada and   
                  D. Yamaki and   
                Y. Kitagawa and   
                  R. Takeda and   
                       H. Nitta   $N$-band Hubbard models. III.
                                  Boson--fermion and interaction--boson
                                  models for high-T$_c$ superconductivity  1052--1075
              Weichao Zhang and   
                       Benni Du   Ab initio quantum chemical studies of
                                  reaction mechanism for CN with CH$_2$CO  1076--1085
                      X. Li and   
                    Y. Zhao and   
                    X. Jing and   
                     F. Liu and   
                         F. Hao   Ab initio study of Rg$_2$I$^-$ (Rg $=$
                                  Ar, Kr, Xe)  . . . . . . . . . . . . . . 1086--1092
                    Mario Piris   A new approach for the two-electron
                                  cumulant in natural orbital functional
                                  theory . . . . . . . . . . . . . . . . . 1093--1104
          S. A. Rakityansky and   
                     N. Elander   Analyzing the contribution of individual
                                  resonance poles of the $S$-matrix to
                                  two-channel scattering . . . . . . . . . 1105--1129
     Humberto Soscún and   
            Olga Castellano and   
     Yaneth Bermúdez and   
                Carlos Toro and   
     Nestor Cubillán and   
            Alan Hinchliffe and   
                Xuan Nguyen Phu   B3LYP study of the dipole moment and the
                                  static dipole (hyper)polarizabilities of
                                  para-nitroaniline in gas phase . . . . . 1130--1137
               Yan-Qiu Wang and   
                Jing-Yi Zhu and   
                    Li Wang and   
                   Shu-Lin Cong   Field-assisted dissociative ionization
                                  of CH$_2$I$_2$ induced by femtosecond
                                  laser field  . . . . . . . . . . . . . . 1138--1144
                   Hua Xiao and   
                Bei Feng-Li and   
                   Wang Xin and   
                Yang Xu-Jie and   
                       Lu Lu-De   Theoretical study of initiated reaction
                                  mechanism of polymerization of maleic
                                  anhydride catalyzed by OH$^{-1}$ anion   1145--1152
               Fabio E. Penotti   Electronic structure of BeH$_2$  . . . . 1153--1159
             K. J. Jalkanen and   
V. Würtz Jürgensen and   
                A. Claussen and   
                   A. Rahim and   
               G. M. Jensen and   
                 R. C. Wade and   
                   F. Nardi and   
                    C. Jung and   
          I. M. Degtyarenko and   
             R. M. Nieminen and   
                F. Herrmann and   
         M. Knapp-Mohammady and   
              T. A. Niehaus and   
                 K. Frimand and   
                       S. Suhai   Use of vibrational spectroscopy to study
                                  protein and DNA structure, hydration,
                                  and binding of biomolecules: A combined
                                  theoretical and experimental approach    1160--1198
                  Yong Yang and   
               Weijun Zhang and   
                   Xiaoming Gao   Blue-shifted and red-shifted hydrogen
                                  bonds: Theoretical study of the
                                  CH$_3$CHO\dottedbondHNO complexes  . . . 1199--1207
                Bodo Martin and   
                  Timothy Clark   Dispersion treatment for NDDO-based
                                  semiempirical MO techniques  . . . . . . 1208--1216
           J. Srinivasa Rao and   
             G. Narahari Sastry   Proton affinity of five-membered
                                  heterocyclic amines: Assessment of
                                  computational procedures . . . . . . . . 1217--1224
               E. S. Apostolova   Fe(CO)$_4$ flexible as a two-level
                                  system avoided conical intersection  . . 1225--1236
             P. V. Bharatam and   
                      Amita and   
                    D. Kaur and   
               P. Senthil Kumar   Potential energy surface of thionylimide 1237--1249
                   Ling Guo and   
                    Hai-Shun Wu   Density functional study of structural
                                  and electronic properties of Al$_n$N $
                                  (1 \leq n \leq 12)$ clusters . . . . . . 1250--1257
           Vipin Srivastava and   
                A. Ramesh Naidu   New classes of orthogonal polynomials    1258--1266
                     Ye Mei and   
               Emilia L. Wu and   
                  K. L. Han and   
                 J. Z. H. Zhang   Treating hydrogen bonding in ab initio
                                  calculation of biopolymers . . . . . . . 1267--1276
             R. C. Bernardi and   
             D. E. B. Gomes and   
             P. G. Pascutti and   
                  A. S. Ito and   
                      A. T. Ota   Theoretical studies on water--tetracaine
                                  interaction  . . . . . . . . . . . . . . 1277--1282
                      Anonymous   Z. Kalogiratou, Th. Monovasilis, T. E.
                                  Simos, Computation of the eigenvalues of
                                  the one-dimensional Schrödinger equation
                                  by symplectic methods, International
                                  Journal of Quantum Chemistry (2006)
                                  106(4)795--802 . . . . . . . . . . . . . 1283--1283

International Journal of Quantum Chemistry
Volume 106, Number 6, 2006

           Georgi Vayssilov and   
                  Tzonka Mineva   Preface  . . . . . . . . . . . . . . . . 1285--1285
                      Anonymous   List of participants . . . . . . . . . . 1286--1290
                Ivan Kondov and   
                Haobin Wang and   
                  Michael Thoss   Computational study of titanium (IV)
                                  complexes with organic chromophores  . . 1291--1303
           Tzvetan Mihaylov and   
          Ivelina Georgieva and   
         Günther Bauer and   
              Irena Kostova and   
               Ilia Manolov and   
           Natasha Trendafilova   Theoretical study of the substituent
                                  effect on the intramolecular hydrogen
                                  bonds in di(4-hydroxycoumarin)
                                  derivatives  . . . . . . . . . . . . . . 1304--1315
       Miglena K. Georgieva and   
            Evelina A. Velcheva   Computational and experimental studies
                                  on the IR spectra and structure of the
                                  simplest nitriles (C$_1$ and C$_2$),
                                  their anions, and radicals . . . . . . . 1316--1322
         \vZeljko J. Vitnik and   
     Vesna D. Kiricojevi\'c and   
      Milovan D. Ivanovi\'c and   
              Ivan O. Jurani\'c   Molecular orbital investigation of
                                  various reaction pathways in reaction of
                                  ketones with bromoform . . . . . . . . . 1323--1329
      Mircea Constantinescu and   
                 Daniela Ivanov   Computational study of maleamic acid
                                  cyclodehydration with acetic anhydride   1330--1337
         Lalka I. Daskalova and   
                     Ivan Binev   Computational study of energies and
                                  structures of 2,4,6-pyrimidinetrione and
                                  its anions . . . . . . . . . . . . . . . 1338--1345
       Miroslav A. Rangelov and   
        Georgi N. Vayssilov and   
              Dimiter D. Petkov   Quantum chemical model study of the acyl
                                  migration in $ 2^\prime $ (3$^\prime
                                  $)-formylnucleosides . . . . . . . . . . 1346--1356
           Rachel Nathaniel and   
              Tzonka Mineva and   
           Rositca Nikolova and   
                  Anka Bojilova   Density functional study of the
                                  interaction of 3-($ \omega
                                  $-bromoacetyl)coumarin with phosphites   1357--1366
             I. Matanovi\'c and   
                  N. Do\vsli\'c   Anharmonic vibrational spectra of
                                  acetylacetone  . . . . . . . . . . . . . 1367--1374
            Lyuben Zhechkov and   
               Thomas Heine and   
               Gotthard Seifert   Physisorption of N$_2$ on graphene
                                  platelets: An Ab initio study  . . . . . 1375--1382
                 A. Ivanova and   
               G. Madjarova and   
                  A. Tadjer and   
                 N. Gospodinova   Effect of solvation and intermolecular
                                  interactions on the structure and
                                  optical properties of PANI oligomers . . 1383--1395
              Tzonka Mineva and   
                   Thomas Heine   Orbital hardness tensors from hydrogen
                                  through xenon from Kohn--Sham perturbed
                                  orbitals . . . . . . . . . . . . . . . . 1396--1405
                    T. Rusu and   
                 V. Bulacovschi   Multiobjective Tabu Search method used
                                  in chemistry . . . . . . . . . . . . . . 1406--1412
            I. Ya. Ogurtsov and   
                   I. Balan and   
                    G. Munteanu   Multipole moments and polarizability of
                                  molecular systems with D$_{3h}$ symmetry
                                  in orbitally degenerate states . . . . . 1413--1418
                 D. Drakova and   
              M. Nedjalkova and   
                       G. Doyen   Theory of tip-dependent imaging of
                                  adsorbates in the STM: CO on Cu(111) . . 1419--1431
      Mariano Pinto-Bazurco and   
           Ivanka Tsakovska and   
                    Ilza Pajeva   QSAR and 3D QSAR of inhibitors of the
                                  epidermal growth factor receptor . . . . 1432--1444
            Silvia Curteanu and   
               Corneliu Petrila   Neural network-based modeling for
                                  semi-batch and nonisothermal free
                                  radical polymerization . . . . . . . . . 1445--1456
             Sorana Ionescu and   
          Carmen C. Diaconu and   
             Mihaela Hillebrand   Theoretical study of some verapamil
                                  derivatives  . . . . . . . . . . . . . . 1457--1464

International Journal of Quantum Chemistry
Volume 106, Number 7, 2006

         Takayoshi Ishimoto and   
         Masanori Tachikawa and   
                Umpei Nagashima   Analysis of exponent values in
                                  Gaussian-type functions for development
                                  of protonic and deuteronic basis
                                  functions  . . . . . . . . . . . . . . . 1465--1476
              Naoto Umezawa and   
               Toyohiro Chikyow   Role of the one-body Jastrow factor in
                                  the transcorrelated self-consistent
                                  field equation . . . . . . . . . . . . . 1477--1486
              Paul W. Ayers and   
             Ernest R. Davidson   Necessary conditions for the
                                  $N$-representability of pair
                                  distribution functions . . . . . . . . . 1487--1498
                  M. Kohout and   
               F. R. Wagner and   
                        Y. Grin   Atomic shells from the electron
                                  localizability in momentum space . . . . 1499--1507
              Feng-Ling Liu and   
                 Ai-Ming Du and   
               Wei-Ling Guo and   
               Yu-Qing Zhai and   
                 Shuai Feng and   
                   Su-Jing Wang   DFT study of three C$_{22}$H$_{14}$
                                  isomers of tripentaprismane  . . . . . . 1508--1515
                Wim Cardoen and   
                Jack Simons and   
              Robert J. Gdanitz   F $+$ H$_2$ $ \rightarrow $ FH $+$ H
                                  potential energy surface: Construction
                                  of the reference configuration state
                                  function space and MR-ACPF-2 results . . 1516--1527
                Wenjuan Yin and   
                 Shihai Yan and   
                    Mei Qin and   
                Zhiqiang Li and   
                     Yuxiang Bu   Different catalysis role of in-loop and
                                  out-of-loop waters in assisting HNS/HSN
                                  proton transfer isomerizations: Bridging
                                  vs. surrounding effect . . . . . . . . . 1528--1543
                   L. N. Xu and   
                L. L. Zhang and   
                     Z. Guo and   
                     L. X. Zhou   Full electronic structure calculation of
                                  the biological activity in P173L enzyme  1544--1550
              Yi-Quan Zhang and   
                  Cheng-Lin Luo   Theoretical study of the magnetic
                                  exchange coupling behavior substituting
                                  Cr(III) with Mo(III) in cyano-bridged
                                  transition metal complexes . . . . . . . 1551--1560
               Xiao Juan Xu and   
               He Ming Xiao and   
                Xiu Fang Ma and   
                     Xue Hai Ju   Looking for high-energy density
                                  compounds among hexaazaadamantane
                                  derivatives with CN, NC, and ONO$_2$
                                  groups . . . . . . . . . . . . . . . . . 1561--1568
                Qingxi Meng and   
                    Ming Li and   
             Jinsheng Zhang and   
                       Wei Shen   Density function studies on the
                                  PtCl$_2$-catalyzed asymmetric
                                  cycloisomerization reaction of
                                  hydroxylated enynes  . . . . . . . . . . 1569--1579
    Ana M. Rodríguez and   
           Joseph C. P. Koo and   
             Dante E. Rojas and   
 Nélida M. Peruchena and   
               Ricardo D. Enriz   Conformational and electronic study of
                                  N-acetyl-L-isoleucine-N-methylamide
                                  using DFT and IPCM calculations  . . . . 1580--1595
Kevser Göçmen Topal and   
           Canan Unaleroglu and   
              Viktorya Aviyente   Computational study of the synthesis of
                                  benzoin derivatives from benzil  . . . . 1596--1610
          Thomas R. Cundari and   
          Aaron W. Pierpont and   
             Hassan Rabaâ   Carbon hydrogen versus carbon heteroatom
                                  activation by a high-valent
                                  zirconium-imido complex  . . . . . . . . 1611--1619
                Ciann-Dong Yang   Solving quantum trajectories in Coulomb
                                  potential by quantum Hamilton--Jacobi
                                  theory . . . . . . . . . . . . . . . . . 1620--1639
             Shyh-Jong Chen and   
                 Cheng Chen and   
                  Yaw-Shun Hong   Theoretical influence of third molecule
                                  on reaction channels of weakly bound
                                  complex CO$_2$ \ldots HF systems . . . . 1640--1652
               Ying-Xin Sun and   
                     Yi Ren and   
              Ning-Bew Wong and   
                San-Yan Chu and   
                       Ying Xue   Comprehensive mechanistic study of ion
                                  pair S$_N$ 2 reactions of lithium
                                  isocyanate and methyl halides  . . . . . 1653--1663
                 Shen-Zhuang Lu   Theoretical study of electric
                                  field-induced intramolecular electron
                                  transfer in donor--acceptor pairs via
                                  the rigid space and their suitability as
                                  molecular electronic devices . . . . . . 1664--1671
                 Lai-Cai Li and   
                  Yan Zheng and   
                   Dong Zha and   
                An-Min Tian and   
                    Ming-Hou Xu   Theoretical studies on the reaction
                                  mechanism of CH$_2$CH radical with HNCO  1672--1682
             P. S. Kushwaha and   
                   P. C. Mishra   Binding of $^3$O$_2$ and $^1$O$_2$ to
                                  dyes used in photodynamic therapy in gas
                                  phase and aqueous media  . . . . . . . . 1683--1696
                 Ayan Datta and   
                 Swapan K. Pati   Stability of cyclic (H$_2$O)$_n$
                                  clusters within molecular solids: Role
                                  of aromaticity . . . . . . . . . . . . . 1697--1702
               B. Montanari and   
               B. Civalleri and   
      C. M. Zicovich-Wilson and   
                      R. Dovesi   Influence of the exchange-correlation
                                  functional in all-electron calculations
                                  of the vibrational frequencies of
                                  corundum ($ \alpha $-Al$_2$O$_3$)  . . . 1703--1714
            Arvids Stashans and   
             Ricardo Viteri and   
                  Javier Torres   Ethanol adsorption on SrTiO$_3$ surfaces 1715--1719
                 David A. Micha   Quantum dynamics with trajectories.
                                  Introduction to quantum hydrodynamics    1720--1720
                George Maroulis   Comment on ``B3LYP density functional
                                  study on spectroscopic properties of
                                  CuO$^-$ and CuS$^-$''  . . . . . . . . . 1721--1721

International Journal of Quantum Chemistry
Volume 106, Number 8, 2006

             Yi-Liang Zhang and   
                 Zhong-Zhi Yang   Tautomerism and the maximum hardness
                                  principle  . . . . . . . . . . . . . . . 1723--1735
            Marcin Makowski and   
           Marek T. Pawlikowski   Absorption, resonance, and
                                  near-resonance Raman studies of the
                                  tetracyanoquinodimethane neutral and its
                                  monoanion in terms of density functional
                                  theory and complete active space
                                  self-consistent field methods  . . . . . 1736--1748
                    Bo Liao and   
                 Jiawei Luo and   
                   Renfa Li and   
                        Wen Zhu   RNA secondary structure 2D graphical
                                  representation without degeneracy  . . . 1749--1755
               Xiaofeng Guo and   
                D. J. Klein and   
                 Weigen Yan and   
                  Yeong-Nan Yeh   Hyper-Wiener vector, Wiener matrix
                                  sequence, and Wiener polynomial sequence
                                  of a graph . . . . . . . . . . . . . . . 1756--1761
                     Shubin Liu   Conditions for accurate description of
                                  the electron density of atoms and
                                  molecules  . . . . . . . . . . . . . . . 1762--1768
               Horacio Grinberg   Population inversion, temperature, and
                                  photon distributions of the generalized
                                  fermionic Ising ferromagnetic model:
                                  Path-integral representation of the spin
                                  system . . . . . . . . . . . . . . . . . 1769--1781
                    Jianping Ou   Conjugated chemical trees with minimal
                                  energy and prescribed diameter . . . . . 1782--1785
                    A. I. Panin   Electronic Fock space as associative
                                  superalgebra . . . . . . . . . . . . . . 1786--1794
             Eugene S. Kryachko   On the proof by reductio ad absurdum of
                                  the Hohenberg--Kohn theorem for
                                  ensembles of fractionally occupied
                                  states of Coulomb systems  . . . . . . . 1795--1798
             Esther Agacino and   
      Ricardo Gaitán and   
                  Italo Menconi   Acidity predictions in an electron
                                  propagator approach  . . . . . . . . . . 1799--1808
           Prasad L. Polavarapu   Quantum mechanical predictions of
                                  chiroptical vibrational properties . . . 1809--1814
                  Xin Zhang and   
                      Ke-Li Han   High-order symplectic integration in
                                  quasi-classical trajectory simulation:
                                  Case study for O($^1$D) + H$_2$  . . . . 1815--1819
            S. A. Alexander and   
                 R. L. Coldwell   Vibrational--rotational energies of all
                                  H$_2$ isotopomers using Monte Carlo
                                  methods  . . . . . . . . . . . . . . . . 1820--1826
                   Benni Du and   
                  Weichao Zhang   Ab initio MO study of potential energy
                                  surface of NH$_2$ with CN reaction . . . 1827--1843
               Xiaoling Luo and   
              Dianyong Tang and   
                        Ming Li   Revealing the mechanism of
                                  Rh(I)-catalyzed hydroformylation of
                                  4-pyridylethene derivatives: DFT study   1844--1852
    Valérie Wathelet and   
               Julien Preat and   
         Michaël Bouhy and   
         Mich\`ele Fontaine and   
          Eric A. Perp\`ete and   
    Jean-Marie André and   
                Denis Jacquemin   Assessment of PBE0 for evaluating the
                                  absorption spectra of carbonyl molecules 1853--1859
                   Wei Guan and   
                 Li-Kai Yan and   
               Zhong-Min Su and   
                 En-Bo Wang and   
                 Xiao-Hong Wang   Density functional study of protonation
                                  sites of $ \alpha $-Keggin isopolyanions 1860--1864
             Thomas Krüger   Periodane---An unexpectedly stable
                                  molecule of unique composition . . . . . 1865--1869
                Aihua Zhang and   
                     Lan Li and   
                Shujuan Sun and   
                      Zonghe Li   Theoretical studies of the hydrolysis
                                  reaction of $ 5^\prime $-AMP . . . . . . 1870--1877
                Shujuan Sun and   
                     Lan Li and   
                      Zonghe Li   Radical-mediated cytosine and
                                  5-methylcytosine hydrolytic deamination
                                  reactions  . . . . . . . . . . . . . . . 1878--1884
              M. A. Palafox and   
              V. K. Rastogi and   
               Lalit Mittal and   
                  W. Kiefer and   
                    H. P. Mital   IR and Raman spectra, density functional
                                  computations of vibrational spectrum,
                                  molecular geometry, atomic charges, and
                                  some molecular properties of
                                  3-aminobenzonitrile molecule . . . . . . 1885--1901
                Xiaojun Tan and   
                    Ping Li and   
                 Xiuli Yang and   
                 Dangsheng Wang   Theoretical studies of the geometries of
                                  H$_2$GeNaF an its insertion reaction
                                  with R\bondH (R $=$ F, OH, NH$_2$,
                                  CH$_3$)  . . . . . . . . . . . . . . . . 1902--1906
      Sérgio Azevedo and   
         Fernando de Brito Mota   Influence of the electric field on BN
                                  conical structures . . . . . . . . . . . 1907--1911
                  F. Bartha and   
               I. A. Howard and   
               P. Geerlings and   
             C. Van Alsenoy and   
             D. Vanderzande and   
                T. J. Cleij and   
                F. Bogár   Density functional crystal orbital study
                                  of cyano-substituted
                                  poly(para-phenylene-vinylene) and
                                  poly(quinoxaline-vinylene) . . . . . . . 1912--1923
              Akira Imamura and   
                    Yuriko Aoki   Molecular design of a $ \pi $-conjugated
                                  single-chain electronically conductive
                                  polymer  . . . . . . . . . . . . . . . . 1924--1933
              Fu-Jiang Ding and   
                Yun-Qing He and   
                   Ke-Qing Zhao   Extrapolation of the linear and
                                  nonlinear polarizabilities from ab
                                  initio finite oligomer calculations  . . 1934--1942
                E. Nikitina and   
                 V. Sulimov and   
               F. Grigoriev and   
               O. Kondakova and   
                  S. Luschekina   Mixed implicit/explicit solvation models
                                  in quantum mechanical calculations of
                                  binding enthalpy for protein--ligand
                                  complexes  . . . . . . . . . . . . . . . 1943--1963
                Liuming Yan and   
             Jorge M. Seminario   Moletronics modeling toward molecular
                                  potentials . . . . . . . . . . . . . . . 1964--1969
                      S. Wilson   Book review  . . . . . . . . . . . . . . 1970--1974
             Ingvar Arnason and   
 Ágúst Kvaran and   
                    Andras Bodi   Comment on ``Relative Energies,
                                  Stereoelectronic Interactions, and
                                  Conformational Interconversion in
                                  Silacycloalkanes'' . . . . . . . . . . . 1975--1978

International Journal of Quantum Chemistry
Volume 106, Number 9, 2006

          Fahrettin Gögtas   Quantum wave packet calculation of
                                  reaction probabilities, cross sections,
                                  and rate constants for H$^+$ $+$ LiH $
                                  \rightarrow $ Li $+$ H reaction  . . . . 1979--1985
     J. J. Fernández and   
            R. López and   
                     I. Ema and   
          G. Ramírez and   
       J. Fernández Rico   Auxiliary functions for molecular
                                  integrals with Slater-type orbitals. I.
                                  Translation methods  . . . . . . . . . . 1986--1997
               Weiping Wang and   
                    Bo Liao and   
              Tianming Wang and   
                        Wen Zhu   A graphical method to construct a
                                  phylogenetic tree  . . . . . . . . . . . 1998--2005
           A. M. A. Taveira and   
           L. M. Brescansin and   
              A. M. Machado and   
                      M.-T. Lee   Multi-channel coupling effects for
                                  electronic excitations leading to the
                                  b\,$^3 \Sigma $, a\,$^3 \Sigma $, and
                                  c\,$^3 \Pi_u$ states of H$_2$  . . . . . 2006--2013
            Giuseppe Del Re and   
              Amedeo Capobianco   MO-LCAO approach and ab initio
                                  computations . . . . . . . . . . . . . . 2014--2025
            Julien Toulouse and   
          Paola Gori-Giorgi and   
                  Andreas Savin   Scaling relations, virial theorem, and
                                  energy densities for long-range and
                                  short-range density functionals  . . . . 2026--2034
      Andrew Godfrey-Kittle and   
               Mauricio Cafiero   Evaluation of DFT methods for computing
                                  the interaction energies of
                                  homomolecular and heteromolecular dimers
                                  of monosubstituted benzene . . . . . . . 2035--2043
           Mauricio Barrera and   
               Fernando Zuloaga   Determination of the ionic radii by
                                  means of the Kohn--Sham potential:
                                  Identification of the chemical potential 2044--2053
          G. U. Von Oertzen and   
                   A. R. Gerson   O deficiency in the rutile TiO$_2$ (110)
                                  surface: Ab initio quantum chemical
                                  investigation of the electronic
                                  properties . . . . . . . . . . . . . . . 2054--2064
               George Bruhn and   
         Ernest R. Davidson and   
               Istvan Mayer and   
                Aurora E. Clark   Löwdin population analysis with and
                                  without rotational invariance  . . . . . 2065--2072
                 Jinfeng Lu and   
               Songling Zhu and   
               Zhengyu Zhou and   
                  Qunyan Wu and   
                      Gang Zhao   DFT calculations of the ionization
                                  potentials and electron affinities of
                                  serinamide . . . . . . . . . . . . . . . 2073--2081
                Liqun Zhang and   
               Zhengyu Zhou and   
                 Dongmei Du and   
                       Pei Yuan   Theoretical study of the reaction
                                  mechanism of proton transfer in
                                  glycinamide  . . . . . . . . . . . . . . 2082--2089
            C. F. Destefani and   
            J. D. M. Vianna and   
                  G. E. Marques   Restricted and unrestricted
                                  Hartree--Fock approaches applied to
                                  spherical quantum dots in a magnetic
                                  field  . . . . . . . . . . . . . . . . . 2090--2099
              N. Sünel and   
              E. Rizao\vglu and   
                K. Harigaya and   
                  O. Özsoy   Effects of Lagrangian multipliers on
                                  SWCNT in real space  . . . . . . . . . . 2100--2106
          Elsa S. Henriques and   
     Marco A. C. Nascimento and   
        Maria João Ramos   Computational study of some
                                  benzamidine-based inhibitors of
                                  thrombin-like snake venom proteinases    2107--2121
                   Ying Liu and   
                Wenqing Liu and   
                  Yong Yang and   
                    Jianguo Liu   Theoretical study of the red- and
                                  blue-shifted hydrogen bonds of nitroxyl
                                  and acetylene dimers . . . . . . . . . . 2122--2128
Luiz Antônio S. Costa and   
          Trevor W. Hambley and   
           Willian R. Rocha and   
       Wagner B. De Almeida and   
     Hélio F. Dos Santos   Kinetics and structural aspects of the
                                  cisplatin interactions with guanine: A
                                  quantum mechanical description . . . . . 2129--2144
                   V. Gineityte   Second-order effects in the Hückel model
                                  of perturbed alternant hydrocarbons and
                                  their coincidence for specific one- and
                                  two-center perturbations . . . . . . . . 2145--2160
                 Zexing Cao and   
                     Xi Jin and   
               Zhaohui Zhou and   
                   Qianer Zhang   Protonation of metal-bound $ \alpha
                                  $-hydroxycarboxylate ligand and
                                  implication for the role of homocitrate
                                  in nitrogenase: Computational study of
                                  the oxy-bidentate chelate ring opening   2161--2168
                   Erik Deumens   Book review  . . . . . . . . . . . . . . 2169--2169

International Journal of Quantum Chemistry
Volume 106, Number 10, 2006

   Andrei L. Tchougréeff   Introduction . . . . . . . . . . . . . . 2171--2172
            R. A. Evarestov and   
              E. A. Kotomin and   
              Yu. F. Zhukovskii   DFT study of a single $F$ center in
                                  cubic SrTiO$_3$ perovskite . . . . . . . 2173--2183
             A. V. Nemukhin and   
           B. L. Grigorenko and   
                I. A. Topol and   
                     S. K. Burt   Modeling dioxygen binding to the
                                  non-heme iron-containing enzymes . . . . 2184--2190
            R. A. Evarestov and   
             I. I. Tupitsyn and   
              A. V. Bandura and   
               V. E. Alexandrov   Ab initio calculations and analysis of
                                  chemical bonding in SrTiO$_3$ and
                                  SrZrO$_3$ cubic crystals . . . . . . . . 2191--2200
              P. V. Yurenev and   
           A. V. Scherbinin and   
                 V. I. Pupyshev   Energy levels of the hydrogen atom in a
                                  cylindrical cavity . . . . . . . . . . . 2201--2207
            A. A. Moskovsky and   
            V. V. Vanovschi and   
            S. S. Konyukhov and   
                 A. V. Nemukhin   Implementation of the replica-exchange
                                  molecular dynamics method for rigid
                                  bodies . . . . . . . . . . . . . . . . . 2208--2213
                I. S. Irgibaeva   Ab initio modeling of reaction of
                                  primary aliphatic diamines with CS$_2$
                                  in alkaline medium . . . . . . . . . . . 2214--2221
           Zden\vek Slanina and   
              Shyi-Long Lee and   
         Filip Uhlík and   
           Ludwik Adamowicz and   
                 Shigeru Nagase   Excited electronic states and relative
                                  stabilities of C$_{80}$ isomers  . . . . 2222--2228
         Julia O. Subbotina and   
              V. A. Bakulev and   
                  R. Herges and   
                W. M. F. Fabian   1,7-Cyclization of
                                  1-diazo-2,4-pentadiene and its
                                  heteroanalogues: DFT study . . . . . . . 2229--2235
          Vladimir Y. Buzko and   
             Igor V. Sukhno and   
         Margarita B. Buzko and   
             Julia O. Subbotina   Ab initio and DFT study of Y$^{3+}$
                                  hydration  . . . . . . . . . . . . . . . 2236--2244
        Marina Yu. Balakina and   
             Sergey E. Nefediev   Solvent effect on geometry and nonlinear
                                  optical response of conjugated organic
                                  molecules  . . . . . . . . . . . . . . . 2245--2253
         V. O. Cheranovskii and   
              A. A. Chovpan and   
            E. V. Ezerskaya and   
                  I. Özkan   Energy spectrum and thermodynamics of
                                  anisotropic spin-1/2 two-leg ladder  . . 2254--2261
                  G. B. Deineka   $2$D model of H$^+$ and H(1s) collision:
                                  Application to charge transfer . . . . . 2262--2267
          M. B. Darkhovskii and   
            A. M. Tokmachev and   
       A. L. Tchougréeff   MNDO parameterized hybrid SLG/SCF method
                                  as used for molecular modeling of Zn(II)
                                  complexes  . . . . . . . . . . . . . . . 2268--2280
           N. S. Nesterenko and   
                A. V. Avdey and   
                  A. Yu Ermilov   FTIR study of the CO adsorption over
                                  Pt/MFI catalysts: Ab initio
                                  interpretation . . . . . . . . . . . . . 2281--2289
              Elmira I. Yuryeva   $ X_\alpha $-DVM modelling of oxygen
                                  transport in YBa$_2$Cu$_3$O$_{7 - \delta
                                  }$ and SrFeO$_3$ . . . . . . . . . . . . 2290--2296
                S. P. Dolin and   
              A. A. Khrulev and   
             E. V. Polyakov and   
          T. Yu. Mikhailova and   
                    A. A. Levin   Low-temperature structural phase
                                  transitions in crystalline bromo and
                                  iodo 9-hydroxyphenalenone derivatives:
                                  Quantum chemistry employment . . . . . . 2297--2304

International Journal of Quantum Chemistry
Volume 106, Number 11, 2006

              Jerzy Leszczynski   Preface  . . . . . . . . . . . . . . . . 2305--2305
               Heike Fliegl and   
       Christof Hättig and   
                    Wim Klopper   Inclusion of the (T) triples correction
                                  into the linear-$ r_{12} $ corrected
                                  coupled-cluster model CCSD(R12)  . . . . 2306--2317
             Hassan Safouhi and   
              Ahmed Bouferguene   Extrapolation methods for improving
                                  convergence of spherical Bessel
                                  integrals for the two-center Coulomb
                                  integrals  . . . . . . . . . . . . . . . 2318--2323
          Ravi K. Vadapalli and   
                 J. W. Mintmire   Endohedral carbon chains in chiral
                                  single-wall carbon nanotubes . . . . . . 2324--2330
            Anna Blice-Baum and   
             Aaron Van Dyke and   
                 Ian Sigmon and   
             E. Alan Salter and   
         Andrzej Wierzbicki and   
                  Y. Pocker and   
               Greg T. Spyridis   Computational and spectroscopic studies
                                  concerning the solvatochromic behavior
                                  of 1,3-disubstituted azulenes  . . . . . 2331--2338
     Miguel Fuentes-Cabrera and   
            Pawel Lipkowski and   
              Oscar Huertas and   
           Bobby G. Sumpter and   
             Modesto Orozco and   
            F. Javier Luque and   
              Jack C. Wells and   
              Jerzy Leszczynski   Aromaticity-induced changes in
                                  electronic properties of size-expanded
                                  DNA bases: Case of xC  . . . . . . . . . 2339--2346
                   Ping Jin and   
             Jane S. Murray and   
                 Peter Politzer   Computational determination of the
                                  relative polarizabilities of molecular
                                  components . . . . . . . . . . . . . . . 2347--2355
           Jason Ford-Green and   
                D. Majumdar and   
              Jerzy Leszczynski   Conformational studies on parathion  . . 2356--2365
         Reeshemah N. Allen and   
               M. K. Shukla and   
              Jerzy Leszczynski   Ab initio insight on the interaction of
                                  ascorbate with Li$^+$, Na$^+$, K$^+$,
                                  Be$^{2+}$, Mg$^{2+}$, and Ca$^{2+}$
                                  metal cations  . . . . . . . . . . . . . 2366--2372
          J. A. W. Harkless and   
                  K. K. Irikura   Multi-determinant trial functions in the
                                  determination of the dissociation energy
                                  of the beryllium dimer: Quantum Monte
                                  Carlo study  . . . . . . . . . . . . . . 2373--2378
           Fillmore Freeman and   
              Mahshid Gomarooni   Singlet--triplet gaps and insertion
                                  reactions of aminocyanocarbenes: A
                                  computational study of hydrogen cyanide
                                  covalent dimers  . . . . . . . . . . . . 2379--2389
           Fillmore Freeman and   
           Radha M. Bathala and   
         Jessica E. Cavillo and   
            Angela C. Huang and   
            Tara K. Jackson and   
Angelica Zavala Lopez-Mercado and   
                Sandy Phung and   
                  Jenny Suh and   
         Diego O. Valencia, Jr.   [2,3]-sigmatropic rearrangements of
                                  hydrogen and alkyl 3-propenyl
                                  sulfoxides: A computational study  . . . 2390--2397
          Ahmed Bouferguene and   
                 Hassan Safouhi   Gauss--Bessel quadrature: A tool for the
                                  evaluation of Barnett--Coulson/Löwdin
                                  functions  . . . . . . . . . . . . . . . 2398--2407

International Journal of Quantum Chemistry
Volume 106, Number 12, 2006

                  Ria Broer and   
                Joop van Lenthe   Preface  . . . . . . . . . . . . . . . . 2409--2409
                  Ria Broer and   
                Joop van Lenthe   In memory of Jaap G. Snijders
                                  (1951--2003) . . . . . . . . . . . . . . 2410--2411
                      Anonymous   Bibliography of Jaap G. Snijders
                                  1977--2005: List of publications . . . . 2412--2421
               Maria Barysz and   
         Dariusz K\lodziera and   
        Jerzy Leszczy\'nski and   
            Aleksander Bilewicz   Structure and hydrolysis of the heavy
                                  alkaline earth cations: Relativistic
                                  studies  . . . . . . . . . . . . . . . . 2422--2427
Célia Fonseca Guerra and   
         Evert Jan Baerends and   
        F. Matthias Bickelhaupt   Orbital interactions and charge
                                  redistribution in weak hydrogen bonds:
                                  Watson--Crick GC mimic involving C H
                                  proton donor and F proton acceptor
                                  groups . . . . . . . . . . . . . . . . . 2428--2443
               A. Stoyanova and   
                   C. Sousa and   
                C. De Graaf and   
                       R. Broer   Hopping matrix elements from
                                  first-principles studies of overlapping
                                  fragments: Double exchange parameters in
                                  manganites . . . . . . . . . . . . . . . 2444--2457
                N. Ben Amor and   
          S. Záli\vs and   
                      C. Daniel   Theoretical analysis of low-lying charge
                                  transfer states in [Ru(X) (Me)(CO)$_2$
                                  (Me-DAB)] (X $=$ Cl, I; DAB
                                  1,4-diaza-1,3-butadiene) complexes by
                                  TDDFT and CASSCF/CASPT2 methods  . . . . 2458--2469
              Coen de Graaf and   
                   Carmen Sousa   Assessing the zero-field splitting in
                                  magnetic molecules by wave
                                  function-based methods . . . . . . . . . 2470--2478
                  L. Jensen and   
               Marcel Swart and   
       Piet Th. van Duijnen and   
                  J. Autschbach   Circular dichroism spectrum of
                                  [Co(en)$_3$]$^{3+}$ in water: A discrete
                                  solvent reaction field study . . . . . . 2479--2488
                 Marcel Nooijen   Investigation of Herzberg--Teller
                                  Franck--Condon approaches and classical
                                  simulations to include effects due to
                                  vibronic coupling in circular dichroism
                                  spectra: The case of dimethyloxirane
                                  continued  . . . . . . . . . . . . . . . 2489--2510
                   Sten Rettrup   Alternative graphical representation of
                                  determinantal many-electron states . . . 2511--2517
              Andrzej J. Sadlej   Improving upon the ZORA Hamiltonian  . . 2518--2524
           J. H. van Lenthe and   
            J. N. J. van Lingen   Note on the calculation of analytical
                                  Hessians in the zeroth-order regular
                                  approximation (ZORA) . . . . . . . . . . 2525--2528
              Chaoyong Mang and   
                      Kechen Wu   First hyperpolarizabilities of vinylogue
                                  organometallic sesquifulvalene
                                  chromophores: A DFT study  . . . . . . . 2529--2535
               Marcel Swart and   
        F. Matthias Bickelhaupt   Optimization of strong and weak
                                  coordinates  . . . . . . . . . . . . . . 2536--2544
                   Fan Wang and   
                    Tom Ziegler   Use of noncollinear exchange-correlation
                                  potentials in multiplet resolutions by
                                  time-dependent density functional theory 2545--2550

International Journal of Quantum Chemistry
Volume 106, Number 13, 2006

              Sylvio Canuto and   
 Alfredo Arnóbio Da Gama   Preface: Proceedings of the XIII
                                  Brazilian Symposium of Theoretical
                                  Chemistry  . . . . . . . . . . . . . . . 2551--2551
           A. S. Dos Santos and   
           L. M. Brescansin and   
                  M.-T. Lee and   
                  L. E. Machado   Photoionization of C$_2$F$_4$ in the VUV
                                  region . . . . . . . . . . . . . . . . . 2552--2557
           Solange B. Fagan and   
         E. C. Girão and   
            J. Mendes Filho and   
              A. G. Souza Filho   First principles study of
                                  1,2-dichlorobenzene adsorption on
                                  metallic carbon nanotubes  . . . . . . . 2558--2563
       Antonio Carlos Borin and   
 Luis Serrano-Andrés and   
            Valdemir Ludwig and   
            Kaline Coutinho and   
                  Sylvio Canuto   Theoretical electronic spectra of
                                  2-aminopurine in vapor and in water  . . 2564--2577
    Antonio C. Pavão and   
              Joacy V. Ferreira   Quark--boson molecular orbital
                                  calculations . . . . . . . . . . . . . . 2578--2580
              Yuji Takahata and   
           Andre K. Okamoto and   
                Delano P. Chong   DFT calculation of core-electron binding
                                  energies of pyrimidine and purine bases  2581--2586
               J. A. Campos and   
           D. L. Nascimento and   
           D. T. Cavalcante and   
           A. L. A. Fonseca and   
                 A. O. C. Nunes   Determination of electronic energy
                                  levels for the heteromolecular ions
                                  HeH$^{2+}$, LiH$^{3+}$, and BeH$^{4+}$
                                  from the Hamilton--Jacobi equation . . . 2587--2596
          Matheus Paes Lima and   
         Geraldo Magela e Silva   Effects of impurities on polaron
                                  dynamics in conjugated polymers:
                                  Effective potentials . . . . . . . . . . 2597--2602
          Matheus Paes Lima and   
         Geraldo Magela e Silva   Polaron stability under collision with
                                  different defects in conjugated polymers 2603--2608
      Aleksandr V. Marenich and   
                 James E. Boggs   Equation-of-motion coupled-cluster study
                                  of Jahn--Teller effect in X$^2$E
                                  CF$_3$O$^\cdot $ and CF$_3$S$^\cdot $    2609--2616
                C. N. Alves and   
               R. S. Borges and   
              A. B. F. Da Silva   Density functional theory study of
                                  metabolic derivatives of the oxidation
                                  of paracetamol . . . . . . . . . . . . . 2617--2623
         Lauro C. Dias, Jr. and   
    Rogério Custodio and   
        Francisco B. T. Pessine   Investigation of the Nile Red spectra by
                                  semi-empirical calculations and
                                  spectrophotometric measurements  . . . .