Last update:
Wed Nov 8 11:06:01 MST 2023
Jens Peder Dahl and
Thomas Jòorgensen On the Dirac--Kepler Problem: The
Johnson--Lippmann Operator,
Supersymmetry, and Normal-Mode
Representations . . . . . . . . . . . . 161--181
Richard J. Mathar Mutual conversion of three flavors of
Gaussian type orbitals . . . . . . . . . 227--243
Alexander Isaev and
Tapas Kar and
Steve Scheiner Periodicity in proton conduction along a
H-bonded chain. Application to
biomolecules . . . . . . . . . . . . . . 607--616
Silvia Curteanu and
Florin Leon Optimization strategy based on genetic
algorithms and neural networks applied
to a polymerization process . . . . . . 617--630
Mitsuo Shoji and
Hiroshi Isobe and
Toru Saito and
Hirotaka Yabushita and
Kenichi Koizumi and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Takashi Kawakami and
Mitsutaka Okumura and
Masayuki Hagiwara and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes. VII. Hybrid-density
functional theory studies on the
electronic structures of P450 . . . . . 631--650
Gustavo A. Arteca and
Jean Pierre Rank and
O. Tapia Generalized electronic diabatic approach
to structural similarity in
two-dimensional potential energy
surfaces of various topologies . . . . . 651--666
Jozsef Garai Mathematical formulas describing the
sequences of the periodic table . . . . 667--670
Anatoliy V. Luzanov Matrix-covariant representation of
high-order configuration interaction and
coupled cluster theories . . . . . . . . 671--695
M. Z. Kassaee and
H. Arefrad and
M. Ghambarian Novel silicon nanorings:
Persilacyclacenes at DFT . . . . . . . . 696--707
Sergei F. Vyboishchikov Partitioning of atomization energy . . . 708--718
Ram Kuntal Hazra and
Manas Ghosh and
S. P. Bhattacharyya Quantum adiabatic switching route to the
impurity modulated states of $2$-D
quantum dots with different switching
functions . . . . . . . . . . . . . . . 719--730
Youhei Maruyama and
Kenta Hongo and
Masanori Tachikawa and
Yoshiyuki Kawazoe and
Hiroshi Yasuhara Ab initio interpretation of Hund's rule
for the methylene molecule: Variational
optimization of its molecular geometries
and energy component analysis . . . . . 731--743
E. Charro and
Z. Curiel and
I. Martín Spontaneous radiative decay rates in
Ga-like ions . . . . . . . . . . . . . . 744--753
Daniel J. V. A. dos Santos and
Ana S. Newton and
Raul Bernardino and
Rita C. Guedes Substituent effects on O\bondH and
S\bondH bond dissociation enthalpies of
disubstituted phenols and thiophenols 754--761
Julien Preat and
Denis Jacquemin and
Eric A. Perp\`ete Tayloring standard TDDFT approaches for
computing UV/Vis transitions in
thiocarbonyl chromophores . . . . . . . 762--773
A. Grassi A relationship between atomic
correlation energy and Tsallis entropy 774--778
Shabaan A. K. Elroby and
Kyu Hwan Lee and
Seung Joo Cho Significance of charge-dipolar moiety
interaction: Computational study of
cyanospherands . . . . . . . . . . . . . 779--787
Yibo Lei and
Bingbing Suo and
Anyang Li and
Yusheng Dou and
Yubin Wang and
Zhenyi Wen Involvement of excited triplet state in
the photodissociation of cyclobutane . . 788--796
Navaratnarajah Kuganathan and
Jennifer C. Green Mercury telluride crystals encapsulated
within single walled carbon nanotubes: a
density functional study . . . . . . . . 797--807
Abraham F. Jalbout and
Aned de Leon Charge transfer stabilization of an
excess electron on a molecular surface 808--813
Nicholas Y. Palermo and
József Csontos and
Richard F. Murphy and
Sándor Lovas Role of aromatic residues in stabilizing
the secondary and tertiary structure of
avian pancreatic polypeptide . . . . . . 814--819
Milan Randi\'c and
Alexandru T. Balaban Ring signatures for benzenoids with up
to seven rings, Part 1: Catacondensed
systems . . . . . . . . . . . . . . . . 865--897
Alexandru T. Balaban and
Milan Randi\'c Ring signatures for benzenoids with up
to seven rings, Part 2: Pericondensed
systems . . . . . . . . . . . . . . . . 898--926
Jacek Karwowski Inverse problems in quantum chemistry 2456--2463
Zoltán Rolik and
Ágnes Szabados Multipartitioning Mòller--Plesset
perturbation theory: Size-extensivity at
third order and symmetry conservation 2554--2563
Nino Russo and
Victor Ya. Antonchenko and
Eugene S. Kryachko Molecular self-organization in micro-,
nano-, and macro-dimensions: From
molecules to water, nanoparticles, DNA
and proteins . . . . . . . . . . . . . . 1--4
Anonymous List of participants . . . . . . . . . . 5--10
Larissa Brizhik and
Alexander Eremko and
Bernard Piette and
Wojtek Zakrzewski Davydov's solitons in zigzag carbon
nanotubes . . . . . . . . . . . . . . . 11--24
Larissa Brizhik and
Alexander Eremko and
Bernard Piette and
Wojtek Zakrzewski Ratchet effect of Davydov's solitons in
nonlinear low-dimensional nanosystems 25--37
Taras Bryk and
Ihor Mryglod Nonhydrodynamic collective processes in
molten salts: Theory and ab initio
simulations . . . . . . . . . . . . . . 38--45
Alexander P. Chetverikov and
Werner Ebeling and
Manuel G. Velarde Thermal solitons and solectrons in
nonlinear conducting chains . . . . . . 46--61
L. N. Christophorov Self-organization effects in reactions
of macromolecules . . . . . . . . . . . 62--66
Marina L. Dekhtyar and
Taisiya Ye. Korochkova and
Viktor M. Rozenbaum Directed mechanical motion in
nonequilibrium nanosystems: Occurrence
conditions and kinematic controllability 67--76
S. P. Dolin and
T. Yu. Mikhailova and
M. V. Solin and
N. N. Breslavskaya and
A. A. Levin Three-dimensional H-bonding and
ferroelectric transition in KDP.
Quantum-chemical study . . . . . . . . . 77--82
Yuri Gaididei and
Volodymyr P. Kravchuk and
Denis D. Sheka Magnetic vortex dynamics induced by an
electrical current . . . . . . . . . . . 83--97
Philip E. Hoggan Four-center Slater-type orbital
molecular integrals without orbital
translations . . . . . . . . . . . . . . 98--103
Eugene S. Kryachko Three computational mise-en-sc\`enes of
red- and blue-shifted hydrogen bonding
motifs: Concept of negative
intramolecular coupling --- What else? 104--119
V. V. Kuvichkin Lipid--nucleic acids interactions as
base for organization and expression of
cellular genome . . . . . . . . . . . . 120--126
Victor D. Lakhno Davydov's solitons in a homogeneous
nucleotide chain . . . . . . . . . . . . 127--137
Tiziana Marino and
Donatella Mazzuca and
Nino Russo and
Marirosa Toscano and
Andre Grand On the interaction of rubidium and
cesium mono-, strontium and barium
bi-cations with DNA and RNA bases. A
theoretical study . . . . . . . . . . . 138--147
Alexandra T. Marques and
Pedro A. Fernandes and
Maria João Ramos Structural analysis of ABAD point
mutations causing
2-methyl-3-hydroxylbutyryl-coA
deficiency . . . . . . . . . . . . . . . 148--160
K. V. Miroshnychenko and
A. V. Shestopalova The effect of drug-DNA interactions on
the intercalation site formation . . . . 161--176
S. A. Moskalenko and
M. A. Liberman and
E. V. Dumanov and
I. V. Podlesny Collective properties and combined
quantum transitions of two-dimensional
magnetoexcitons . . . . . . . . . . . . 177--194
O. V. Ogloblya and
Yu. I. Prylutskyy and
Yu. M. Strzhemechny Peculiarities of conductance of carbon
nanotube-based quantum dots . . . . . . 195--201
Nicolas Panagiotides and
Nicolas I. Papanicolaou Diffusion of platinum adatoms and dimers
on Pt(111) surface by molecular-dynamics
simulation . . . . . . . . . . . . . . . 202--209
Evgeny A. Pidko and
Rutger A. van Santen Molecular recognition in
cation-exchanged zeolites . . . . . . . 210--220
Agata Scordino and
Rosaria Grasso and
Marisa Gulino and
Luca Lanzan\`o and
Francesco Musumeci and
Giuseppe Privitera and
Maurizio Tedesco and
Antonio Triglia and
Larissa Brizhik Delayed luminescence from collagen as
arising from soliton and small polaron
states . . . . . . . . . . . . . . . . . 221--229
M. Y. Tkachenko and
O. P. Boryskina and
A. V. Shestopalova and
M. Y. Tolstorukov ProtNA-ASA: Protein-nucleic acid
structural database with information on
accessible surface area . . . . . . . . 230--232
G. P. Tsironis and
A. Ciudad and
J. M. Sancho Electrostatic analysis of charge
interactions in proteins . . . . . . . . 233--241
Sergei I. Voychuk and
Elena N. Gromozova and
Mikhail G. Sadovskiy The model of fungal population dynamics
affected by nystatin . . . . . . . . . . 242--251
Allan Widom and
Yogendra Srivastava and
Vincenzo Valenzi The biophysical basis of Benveniste
experiments: Entropy, structure, and
information in water . . . . . . . . . . 252--256
Alexander V. Yakubovich and
Andrey V. Solov'yov and
Walter Greiner Conformational changes in polypeptides
and proteins . . . . . . . . . . . . . . 257--269
L. V. Yakushevich Nonlinear dynamics of DNA: Velocity of
the kinks activated in homogeneous
polynucleotide chains . . . . . . . . . 270--275
Antonio Lagan\`a and
Antonino Polimeno Introduction . . . . . . . . . . . . . . 277--277
Saravana Prakash Thirumuruganandham and
Herbert M. Urbassek Low-frequency vibrational modes in blue
opsin: a computational study . . . . . . 278--283
Pedro C. R. Rodrigues and
Fernando M. S. Silva Fernandes Phase behavior of ionic clusters down to
nanoscale. a review of recent work . . . 284--292
Rui P. S. Fartaria and
Filomena F. M. Freitas and
Fernando M. S. Silva Fernandes Models for the adsorption and
self-assembly of ethanol and
1-decanethiol on Au(111) surfaces. A
comparative study by computer simulation 293--306
Boaz Galdino de Oliveira and
Mozart Neves Ramos Dihydrogen bonds and blue-shifting
hydrogen bonds: a theoretical study of
AH\dottedbondHCF$_3$ and
TH$_2$\dottedbondHCF$_3$ model systems
with A = Li or Na and T = Be or Mg . . . 307--316
Per E. M. Siegbahn and
Margareta R. A. Blomberg Bond-dissociation using hybrid DFT . . . 317--322
Rodrigo Casasnovas and
Juan Frau and
Joaquín Ortega-Castro and
Antoni Salv\`a and
Josefa Donoso and
Francisco Muñoz Simplification of the CBS-QB3 method for
predicting gas-phase deprotonation free
energies . . . . . . . . . . . . . . . . 323--330
Alex Domingo and
Maria \`Angels Carvajal and
Coen de Graaf Spin crossover in Fe(II) complexes: an
ab initio study of ligand
$\sigma$-donation . . . . . . . . . . . 331--337
A. Meyer and
F. Pascale and
C. M. Zicovich-Wilson and
R. Dovesi Magnetic interactions and electronic
structure of uvarovite and andradite
garnets. An ab initio all-electron
simulation with the CRYSTAL06 program 338--351
Costantino Zazza and
Nico Sanna and
Simone Tatoli and
Massimiliano Aschi and
Amedeo Palma Compound I in horseradish peroxidase
enzyme: Magnetic state assessment by
quadratric configuration interaction
calculations . . . . . . . . . . . . . . 352--357
Sergio Rampino and
Dimitris Skouteris and
Antonio Lagan\`a Microscopic branching processes: The O +
O$_2$ reaction and its relaxed potential
representations . . . . . . . . . . . . 358--367
Silvia Carlotto and
Camilla Ferrante and
Antonino Polimeno and
Caterina Benzi and
Vincenzo Barone Interpretation of the emission
fluorescence spectra of two
fluoroionophores: DMABN-Crown4 and
DMABN-Crown5 . . . . . . . . . . . . . . 368--375
Giuseppe Lanza A theoretical study on the LaF$_3$
molecule embedded in argon matrix . . . 376--386
Mirco Zerbetto and
Antonino Polimeno and
Eva Meirovitch C$^{++}$ OPPS, a new software for the
interpretation of protein dynamics from
nuclear magnetic resonance measurements 387--405
Raffaella Demichelis and
Bartolomeo Civalleri and
Matteo Ferrabone and
Roberto Dovesi On the performance of eleven DFT
functionals in the description of the
vibrational properties of
aluminosilicates . . . . . . . . . . . . 406--415
L. Valenzano and
F. Pascale and
M. Ferrero and
R. Dovesi Ab initio quantum-mechanical prediction
of the IR and Raman spectra of Ca$_3$
Cr$_2$ Si$_3$ O$_{12}$ Uvarovite garnet 416--421
Noelia Faginas-Lago and
Alessandro Costantini and
Fermín Huarte-Larrañaga Direct calculation of the rate
coefficients on the grid: Exact quantum
versus semiclassical results for N +
N$_2$ . . . . . . . . . . . . . . . . . 422--431
Diogo A. R. S. Latino and
Rui P. S. Fartaria and
Filomena F. M. Freitas and
João Aires-De-Sousa and
Fernando M. S. Silva Fernandes Approach to potential energy surfaces by
neural networks. A review of recent work 432--445
Antonio Lagan\`a and
Osvaldo Gervasi A priori molecular virtual reality on
EGEE grid . . . . . . . . . . . . . . . 446--453
A. L. Tchougréeff and
J. G. Ángyán Classes of admissible
exchange-correlation density functionals
for pure spin and angular momentum
states . . . . . . . . . . . . . . . . . 454--475
Fabrizio Santoro and
Vincenzo Barone Computational approach to the study of
the lineshape of absorption and
electronic circular dichroism spectra 476--486
Nino Russo and
Vincenzo Aquilanti Preface: Papers collected on the
occasion of the 34th Congress of
Chemists of Latin Expression (XXXIV
CHITEL) . . . . . . . . . . . . . . . . 487--488
G. M. A. Junqueira and
M. S. Faria and
A. M. Da Silva, Jr. and
H. F. Dos Santos Theoretical study of nonlinear optical
properties of oxocarbon derivatives . . 489--497
D. Hammout\`ene and
M. Hochlaf and
I. Ciofini and
C. Adamo Electronic spectrum of 2-pyridone$^+$:
Ab initio and time-dependent density
functional calculations . . . . . . . . 498--504
A. M. Velasco and
C. Lavín and
I. Martin and
M. V. Vega and
J. Pitarch-Ruiz and
J. Sánchez-Marín A theoretical study of the rotational
structure of the $\epsilon$(0,0) band of
NO . . . . . . . . . . . . . . . . . . . 505--512
Élise Dumont and
Pierre-François Loos and
Ad\`ele D. Laurent and
Xavier Assfeld Electronic effects and ring strain
influences on the electron uptake by
selenium-containing bonds . . . . . . . 513--523
Emilbus A. Uribe and
Martha C. Daza and
José L. Villaveces and
Silvia A. Delgado On the nature of copper--hydrogen
bonding: AIM and NBO analysis of CuH$_n$
$(1 \leq n \leq 6)$ complexes . . . . . 524--531
R. H. Contreras and
R. Suardíaz and
C. Pérez and
R. Crespo-Otero and
J. San Fabián and
J. M. García de la Vega NMR spin--spin coupling constants and
hyperconjugative interactions . . . . . 532--539
Vincent Tognetti and
Guillaume Fayet and
Carlo Adamo Can molecular quantum descriptors
predict the butene selectivity in
nickel(II) catalyzed ethylene
dimerization? A QSPR study . . . . . . . 540--548
Juan de Dios Garrido and
Marco Antonio Chaer Nascimento and
Maikel Yusat Ballester Influence of oxygen vibrational
excitation on HS + O$_2$ reactive
collisions . . . . . . . . . . . . . . . 549--557
Giampaolo Barone and
Dario Duca and
Francesco Ferrante and
Gianfranco La Manna CASSCF/CASPT2 analysis of the
fragmentation of H$_2$ on a Pd$_4$
cluster . . . . . . . . . . . . . . . . 558--562
Francisco Torrens and
Gloria Castellano Cluster nature of the solvent features
of single-wall carbon nanohorns . . . . 563--570
Beno\^\it Bra\"\ida and
Philippe C. Hiberty Explicit solvation effects on the
conventional resonance model for
protonated imine, carbonyl, and
thiocarbonyl compounds . . . . . . . . . 571--577
Philippe Carbonniere and
Claude Pouchan Time-independent and time-dependent
methods for the calculation of the
vibrational spectra: H$_2$ CN as example 578--585
Yoana Pérez-Badell and
Luis A. Montero Multiple minima hypersurfaces studies of
aluminosilicate hydration . . . . . . . 586--594
Liliana Mammino and
Mwadham M. Kabanda A computational study of the carboxylic
acid of phloroglucinol in vacuo and in
water solution . . . . . . . . . . . . . 595--623
Roberto Improta and
Alessandro Lami and
Vincenzo Barone and
Fabrizio Santoro Time-dependent and time-independent
approaches for the computation of
absorption spectra of Uracil derivatives
in solution . . . . . . . . . . . . . . 624--636
Cristina Puzzarini and
Vincenzo Barone Benchmark calculations for molecules in
the gas phase: State-of-the-art
coupled-cluster computations . . . . . . 637--655
V. Minicozzi and
S. Morante Is Cu involved in prion oligopeptide
stability? Experiments and numerical
simulations . . . . . . . . . . . . . . 656--680
V. I. Poltev and
E. Rodríguez and
T. I. Grokhlina and
A. Deriabina and
E. Gonzalez Computational study of the molecular
mechanisms of caffeine action: Caffeine
complexes with adenosine receptors . . . 681--688
Sergio A. González and
Andrés Reyes Nuclear quantum effects on the He$_2$
H$^+$ complex with the nuclear molecular
orbital approach . . . . . . . . . . . . 689--696
Cristina Iuga and
Simón Olguín Uribe and
Luis D. Miranda and
Annik Vivier-Bunge Selectivity in radical alkylation of
substituted pyrroles . . . . . . . . . . 697--705
R. Flores-Moreno and
J. Melin and
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Three approximations to the nonlocal and
energy-dependent correlation potential
in electron propagator theory . . . . . 706--715
Luiz F. Roncaratti and
Vincenzo Aquilanti Whittaker--Hill equation, Ince
polynomials, and molecular torsional
modes . . . . . . . . . . . . . . . . . 716--730
Mirco Ragni and
Ana Carla Peixoto Bitencourt and
Cristiane Da S. Ferreira and
Vincenzo Aquilanti and
Roger W. Anderson and
Robert G. Littlejohn Exact computation and asymptotic
approximations of $6j$ symbols:
Illustration of their semiclassical
limits . . . . . . . . . . . . . . . . . 731--742
Fernando Ruette and
Morella Sánchez and
Olga Castellano and
Humberto Soscún Methodologies to analyze surface bonding
properties using parametric and density
functional methods . . . . . . . . . . . 743--754
M. Sánchez and
M. Oldenhof and
J. A. Freitez and
K. C. Mundim and
F. Ruette An improvement of quantum parametric
methods by using SGSA parameterization
technique and new elementary parametric
functionals . . . . . . . . . . . . . . 755--764
Giuliano Alagona and
Caterina Ghio Dependence of the Wittig reaction
mechanism on the environment and on the
substituents at the aldehyde group and
at the phosphonium ylide . . . . . . . . 765--776
Patrícia R. P. Barreto and
F. Palazzetti and
G. Grossi and
A. Lombardi and
G. S. Maciel and
A. F. A. Vilela Range and strength of intermolecular
forces for van der Waals complexes of
the type H$_2$X$_n$-Rg, with X $=$ O, S
and $n = 1, 2$ . . . . . . . . . . . . . 777--786
M. Korek and
S. Hammoud and
T. Harb Theoretical calculation of the low
laying electronic states of the
molecular ion RbH$^+$ . . . . . . . . . 787--797
Kousik Samanta and
Danny L. Yeager Obtaining positions and widths of
scattering resonances from a complex
multiconfigurational self-consistent
field state using the M$_1$ method . . . 798--812
Min-Hsien Liu and
Ken-Fa Cheng and
Cheng Chen and
Yaw-Sun Hong Computational study on the comparative
synthesis of energetic FOX-7 derivatives 813--820
H. Raissi and
A. F. Jalbout and
M. Yoosefian and
Mustapha Fazli and
A. Nowroozi and
M. Shahinin and
A. De Leon Intramolecular hydrogen bonding in
structural conformers of 2-amino
methylene malonaldehyde: AIM and NBO
studies . . . . . . . . . . . . . . . . 821--830
Abraham F. Jalbout Endo[metallo] SWNT-amino acid
interactions: a theoretical study . . . 831--837
F. J. Melendez and
Omar Urzúa and
M. Judith Percino and
Victor M. Chapela A theoretical study on three
conformational structures of
2,6-distyrylpyridine . . . . . . . . . . 838--849
Fen Wang and
Qingxi Meng and
Ming Li Mechanism of rhodium-catalyzed
hydroacylation of propylene using
formaldehyde: a computational study . . 850--859
Wen-Wu Xu and
Xin-Guo Liu and
Shi-Xia Luan and
Qing-Gang Zhang Quasi-classical trajectory study on He+H
/D /T reactions . . . . . . . . . . . . 860--864
Shi-Ling Sun and
Guo-Chun Yang and
Chun-Sheng Qin and
Yong-Qing Qiu and
Li-Kai Yan and
Zhong-Min Su and
Rong-Shun Wang The influence of M\ldotsM attraction on
nonlinear optical properties of
(XMPH$_3$)$_2$ (X $=$ F, Cl; and M = Au,
Ag and Cu): a theoretical study . . . . 865--873
Antonio Monari and
Jose Pitarch-Ruiz and
Gian Luigi Bendazzoli and
Stefano Evangelisti and
Jose Sanchez-Marin High-spin states in tetrahedral X$_4$
clusters (X $=$ H, Li, Na, K) . . . . . 874--884
Ronaldo Giro and
Liliana Y. A. Davila and
Angelita M. Machado and
Marilia J. Caldas and
Leni Akcelrud Theoretical analysis of aggregation in
block-copolymer films: The optical
signature . . . . . . . . . . . . . . . 885--892
H. Raissi and
Abraham F. Jalbout and
B. Abbasi and
F. Fazli and
F. Farzad and
E. Nadim and
Aned de Leon Intramolecular hydrogen bond in
3-imino-propenylamine isomers: AIM and
NBO studies . . . . . . . . . . . . . . 893--901
A. V. Luzanov and
O. A. Zhikol Electron invariants and excited state
structural analysis for electronic
transitions within CIS, RPA, and TDDFT
models . . . . . . . . . . . . . . . . . 902--924
Yang Gao and
Xiaohong Shen and
Haoping Zheng Equivalent potential of water for
electronic structure of asparagine . . . 925--938
Elisey Mazilov and
Evgeniya Ogurtsova and
Alexander Shamov and
Grigorii Khrapkovskii The monomolecular mechanism of the
gas-phase thermal decomposition of
primary $N$-nitramines . . . . . . . . . 939--945
Tsz-Yan Soo and
Changyong Qin Adsorption and dissociation of carbon
trioxide on Ag(100) . . . . . . . . . . 946--952
Aned De Leon and
Abraham F. Jalbout and
Vladimir A. Basiuk [80]Fullerene--amino acid interactions:
Theoretical insights . . . . . . . . . . 953--959
John R. Sabin and
Frederick Gregory and
Naja Jeppesen Book reviews . . . . . . . . . . . . . . 960--961
Richard J. Mathar Erratum: Mutual conversion of three
flavors of Gaussian type orbitals . . . 962--962
A. L. Frapiccini and
J. M. Randazzo and
G. Gasaneo and
F. D. Colavecchia A general method to obtain Sturmian
functions for continuum and bound state
problems with Coulomb interactions . . . 963--974
Zhi Cao and
Renfa Li and
Weiyang Chen A 3D graphical representation of DNA
sequence based on numerical coding
method . . . . . . . . . . . . . . . . . 975--980
Zoheir Ezziane Quantum computing measurement and
intelligence . . . . . . . . . . . . . . 981--992
Sabyasachi Kar and
Y. K. Ho Calculations of D-wave bound states and
resonance states of the screened helium
atom using correlated exponential wave
functions . . . . . . . . . . . . . . . 993--1002
Eno E. Ebenso and
Taner Arslan and
Fatma Kandemirli and
Necmettin Caner and
Ian Love Quantum chemical studies of some
rhodanine azosulpha drugs as corrosion
inhibitors for mild steel in acidic
medium . . . . . . . . . . . . . . . . . 1003--1018
Vithaya Ruangpornvisuti A DFT investigation of dissociation of
nitrous acid, transformation of its
monomeric isomers, their dimeric
isomers, and dimerization . . . . . . . 1019--1029
Y. Hamade and
F. Taher and
Y. Monteil Theoretical electronic studies of
aluminum monobromide and aluminum
monoiodide . . . . . . . . . . . . . . . 1030--1040
Mehmet Ferdi Fellah and
Isik Onal A density functional study of
1,1,5-tris(4-dimethylaminophenyl)-3-methyl-divinylene 1041--1047
Dalva E. C. Ferreira and
Wagner B. De Almeida and
Ademir Neves and
Willian R. Rocha Broken symmetry density functional study
of a mixed-valence unsymmetrical
dinuclear iron complex . . . . . . . . . 1048--1055
Xiaofeng Wei and
Dongju Zhang and
Changqiao Zhang and
Chengbu Liu Theoretical study of the Michael
addition of acetylacetone to methyl
vinyl ketone catalyzed by the ionic
liquid 1-butyl-3-methylimidazolium
hydroxide . . . . . . . . . . . . . . . 1056--1062
Alexander V. Nikolaev and
Bart Verberck and
Galina V. Ionova Molecular interaction energies and
optimal configuration of a cubane dimer 1063--1069
Adoniel W. S. Antunes and
Wiliam Ferreira Da Cunha and
Geraldo Magela E Silva and
João B. L. Martins and
Ricardo Gargano Dynamical properties and thermal rate
coefficients for the Na + HF reaction
using genetic algorithm . . . . . . . . 1070--1079
Lili Sun and
Yingfei Chang and
Shuwei Tang and
Rongshun Wang Orientation of endohedral H$_2$, CO, and
LiH inside heptagon-containing C$_{58}$
and C$_{58}$ H$_{18}$ . . . . . . . . . 1080--1085
Wataru Yamaguchi $\delta$ and $\sigma$ vs. $\pi$
conflicting aromatic pentagonal ring of
tungsten with a planar pentacoordinate
carbon at the ring center . . . . . . . 1086--1091
Ajay Chaudhari Hydrogen bonding interaction between
1,4-dioxane and water . . . . . . . . . 1092--1099
Jeanet Conradie Bonding in titanocenyl complexes
containing O,O$^\prime$-cyclic ligands 1100--1107
Lin Zhuo and
Feng Chen and
Bing Cong Gou High-lying core-excited quartet states
in Li-like N$^{4+}$ and F$^{6+}$ ions 1108--1116
Sven Larsson Superconductivity in cuprates: Details
of electron phonon coupling . . . . . . 1117--1126
Chaoyong Mang and
Caiping Liu and
Kechen Wu Theoretical determination of lowest
structures of all-metal aromatic
clusters M$_4$L$_2$ (M $=$ Al, Ga, In,
Tl; L = Li, Na, K, Rb, Cs) . . . . . . . 1127--1135
Alexander Isaev and
Tapas Kar and
Steve Scheiner Erratum: Periodicity in proton
conduction along a H-bonded chain.
Application to biomolecules . . . . . . 1136--1136
Jaime Fernández Rico and
Rafael López and
Ignacio Ema and
Guillermo Ramírez Additivity and transferability of
exchange energy . . . . . . . . . . . . 1137--1141
Min Zhang and
Yan Li and
Ze-Sheng Li and
Jia-Zhong Sun Theoretical study on the influence of
ancillary ligand on the spectroscopic
properties and electronic structures of
phosphorescent Pt(II) complexes . . . . 1142--1151
V. Bertin and
R. Lopez-Rendón and
G. del Angel and
E. Poulain and
R. Avilés and
V. Uc-Rosas Comparative theoretical study of small
Rh$_n$ nanoparticles $(2 \leq n \leq 8)$
using DFT methods . . . . . . . . . . . 1152--1164
I. Bhattacharyya and
B. Mondal and
N. C. Bera and
A. K. Das Structure and dissociation of cyanogen
halides BrCN and ICN . . . . . . . . . . 1165--1171
Katsuhisa Ohta and
Toshikazu Sakai Intuitive local picture for spin
polarization of chemical bonds . . . . . 1172--1187
Payam Nasertayoob and
Shant Shahbazian Revisiting the foundations of the
quantum theory of atoms in molecules:
The subsystem variational procedure and
the finite nuclear models . . . . . . . 1188--1196
Xinyu Peng and
Xueye Wang and
Liming Liu and
Yanling Wang and
Yuanqiang Tan Mechanisms for H$_2$ O decomposition on
the Si(111)-7 $\times$ 7 surface: A DFT
cluster model study . . . . . . . . . . 1197--1205
Dulal C. Ghosh and
Nazmul Islam Semiempirical evaluation of the global
hardness of the atoms of 103 elements of
the periodic table using the most
probable radii as their size descriptors 1206--1213
Xiao-Xia Zhao and
Feng-Ling Liu Mechanism for the gas-phase hydrogen
fluoride-mediated decomposition of
peroxyacetyl nitrate (PAN) studied by
DFT method . . . . . . . . . . . . . . . 1214--1223
Wen-Hui Hu and
Kai-Jun Yuan and
Yong-Chang Han and
Chuan-Cun Shu and
Shu-Lin Cong Three-peak Autler--Townes splitting in
the photoelectron spectrum of Li$_2$
molecules caused by femtosecond laser
pulses . . . . . . . . . . . . . . . . . 1224--1234
Yu Xu and
Fengjuan Zhao and
Yan Zhang and
Yulong Gu and
Tongxiang Liu and
Jian Cui Potential high-energy pentazolides:
HB(N$_5$)$_3$M$_{1{\sim}2}$(N$_5$)$_3$BH
(M $=$ Be, Mg, Ca, Zn, and Cd) . . . . . 1235--1244
Lin Xu and
Jian-Wei Zou and
Qing-Sen Yu and
Peng Sang Computational insights into halogen
bonding between P Cl contact and several
electron donors . . . . . . . . . . . . 1245--1251
Jin Can Chen and
Lan Mei Chen and
Si Yan Liao and
Kang Cheng Zheng and
Liang Nian Ji A DFT study on the hydrolysis mechanism
of NH-tautomeric antitumors of
[HL][trans-RuCl$_4$L(dmso-S)] . . . . . 1252--1263
Yong Yang and
Ying Liu Hydrogen bond of radicals: Interaction
of HNO with HCO, HNO, and HOO . . . . . 1264--1272
Xiu Hui Lu and
Wei Rong Wu and
Xin Che and
Jun Feng Han and
Le Yi Shi Theoretical study of mechanism of
cycloaddition reaction between
dimethylmethylene carbene and
formaldehyde . . . . . . . . . . . . . . 1273--1278
Fernando Mendizabal Theoretical study of Au$_3$ (CH$_3$ N
COCH$_3$)$_3$$_n$ $\cdot$
2,4,7-trinitro-9-fluorenone $(n = 1, 2)$
complexes . . . . . . . . . . . . . . . 1279--1286
Shuhong Xu and
Chunlei Wang and
Yiping Cui Aromaticity of ionic structures:
Investigation and application of NICS
value and 4 n + 2 rule . . . . . . . . . 1287--1294
Liliana Pacureanu and
Zeno Simon DFT plus PCM calculation for pairing
specificity of Watson--Crick-type bases
in aqueous solutions . . . . . . . . . . 1295--1305
José Luis Palacios On the Kirchhoff index of regular graphs 1307--1309
K. Ramasami and
M. Ramalingam and
P. Venuvanalingam and
M. Jaccob Singlet methylene insertion into polar
O\bondH and N\bondH bonds of water and
ammonia --- Ab initio and DFT study . . 1310--1316
Adelio R. Matamala and
Cristian A. Salas and
José F. Cariñena Degeneracy in one-dimensional quantum
mechanics: a case study . . . . . . . . 1317--1321
Paul Bracken Hamiltonian for the spin quantum Hall
effect solution and derivation based on
an ${rm SU}(2)$ gauge field . . . . . . 1322--1326
Viktorija Gineityte Terms representing the reorganization of
bonding within charge-bond order
matrices of reacting molecules . . . . . 1327--1343
Chun Liang Tian and
Hai Bin Yu and
Xiu Hui Lu Theoretical study of mechanism of
forming a silapolycyclic compound
between methylenesilylene and acetone 1344--1353
N. Sadlej-Sosnowska Transfer of electron density as a result
of hydrogen bond formation --- a case of
charged complexes . . . . . . . . . . . 1354--1359
Anjie Liu and
Dongling Wu and
Dianzeng Jia and
Lang Liu Theoretical studies on geometry, solvent
effect, and photochromic mechanism of
two bis-heterocyclic compounds
containing pyrazolone ring . . . . . . . 1360--1367
Jun-Qing Wen and
Zhen-Yi Jiang and
Jun-Qian Li and
Li-Ke Cao and
San-Yan Chu Geometrical structures, electronic
states, and stability of Ni$_n$ Al
clusters . . . . . . . . . . . . . . . . 1368--1375
William H. Stevenson III and
Michael J. McQuaid Dissociation constants of
2-azidoethanamines in aqueous solution 1376--1393
Dezhan Chen and
Qingli Wang and
Honghong Zhang and
Shizhen Mi and
Juliang Wang and
Qiang Zeng and
Guiqiu Zhang Theoretical mechanisms of the superoxide
radical anion catalyzed by the
copper-zinc superoxide dismutase . . . . 1394--1401
Pavel N. D'Yachkov and
Nina V. Kharchevnikova and
Zoya I. Zholdakova and
Nathalia Fjodorova and
Mariana Novich and
Marian Vrachko Quantum chemical metabolism-based
simulation of carcinogenic potency of
benzene derivatives . . . . . . . . . . 1402--1411
Henk M. Buck A linear three-center four electron
bonding identity nucleophilic
substitution at carbon, boron, and
phosphorus. A theoretical study in
combination with van't Hoff modeling . . 1412--1424
Ke-Sheng Ma and
Jin-Mao You and
Zheng-Yu Zhou and
Chun-Fang Su and
Xiang-Xiang Wang Interaction between RNA segment
(adenine-uracil) and model of protein
unit (formamide): a density-functional
theory study . . . . . . . . . . . . . . 1425--1431
Nicolás A. Rey and
Ademir Neves and
Wagner B. de Almeida and
Hélio F. Dos Santos and
Luiz Antônio S. Costa A promiscuous dicopper(II) system
promoting the hydrolysis of
bis(2,4-dinitrophenyl)phosphate: Gaining
mechanistic insight by means of
structural and spectroscopic DFT studies 1432--1442
Werner Kutzelnigg The periodic table. Its story and its
significance . . . . . . . . . . . . . . 1443--1444
Tarek M. El-Gogary Interaction of angelicin with DNA-bases
(III) DFT and ab initio second-order
Moeller--Plesset study . . . . . . . . . 1445--1454
W. H. Eugen Schwarz and
Shu-Guang Wang Some solved problems of the periodic
system of chemical elements . . . . . . 1455--1465
Elena F. Sheka and
Leonid A. Chernozatonskii Broken symmetry approach and chemical
susceptibility of carbon nanotubes . . . 1466--1480
De-Heng Shi and
Jin-Ping Zhang and
Jin-Feng Sun and
Hui Liu and
Yu-Fang Liu and
Zun-Lue Zhu and
Zheng-He Zhu Spectroscopic investigations on the
HCl(X\,$^2\Pi$) ion using
coupled-cluster theory in combination
with the correlation-consistent
quintuple basis set augmented with
diffuse functions . . . . . . . . . . . 1481--1488
Hossein Roohi and
Ali-Reza Nowroozi and
Fazlola Eshghi The gas phase hydrogen-bonded dimers of
HOCl: a high-level quantum chemical
study . . . . . . . . . . . . . . . . . 1489--1499
Travis E. Jones and
Mark E. Eberhart The bond bundle in open systems . . . . 1500--1505
Sean A. C. McDowell and
Ajit J. Thakkar A simple model of hydrogen bonding with
particular application to trends in
hydrogen-bonded dimers . . . . . . . . . 1506--1513
Fariba Nazari and
Zohreh Doroodi The substitution effect on heavy
versions of cyclobutadiene . . . . . . . 1514--1528
J. S. Dehesa and
S. López-Rosa and
A. Martínez-Finkelshtein and
R. J. Yáñez Information theory of D-dimensional
hydrogenic systems: Application to
circular and Rydberg states . . . . . . 1529--1548
Xiaowen Zhang and
Weihua Zhu and
Heming Xiao Theoretical studies on heats of
formation, detonation properties, and
bond dissociation energies of
monofurazan derivatives . . . . . . . . 1549--1558
Yuexing Zhang and
Dongdong Qi and
Xue Cai and
Jianzhuang Jiang Nature of the near-IR band in the
electronic absorption spectra of neutral
bis(tetrapyrrole) rare earth(III)
complexes: Time-dependent density
functional theory calculations . . . . . 1559--1564
Li Xiao-Hong and
Tang Zheng-Xin and
Zhang Xian-Zhou Natural bond orbital analysis of some
S-nitrosothiols biological molecules . . 1565--1572
Fu-Yang Tian and
Yuan-Xu Wang Adjusting magnetic moments of Sc$_{13}$
and Y$_{13}$ clusters by doping
different X atom (X = Na, Mg, Al, Si, P) 1573--1582
Peng Liu and
Jianqiang Liu and
Dongju Zhang and
Changqiao Zhang A comparative theoretical study of the
reactivities of the Al$^+$ and Cu$^+$
ions toward methylamine and
dimethylamine . . . . . . . . . . . . . 1583--1593
Yan Wang and
Wenwen Zhang Kirchhoff index of linear pentagonal
chains . . . . . . . . . . . . . . . . . 1594--1604
Bao-Zhu Yang and
Xin Zhou and
Tao Liu and
Fu-Quan Bai and
Hong-Xing Zhang Theoretical studies on the electronic
structures and spectroscopic properties
of a series of novel N C N-coordinating
Pt(II) complexes . . . . . . . . . . . . 1605--1614
Jerzy Stanek The Wigner function of the rotating
Kratzer oscillator mapped onto the Morse
oscillator . . . . . . . . . . . . . . . 1615--1621
Francisco Núñez-Zarur and
Eduardo Arguello and
Ricardo Vivas-Reyes Density functional study on electronic
structures and reactivity in
methyl-substituted chelates used in
organic light-emitting diodes . . . . . 1622--1636
José Luis Palacios and
José Miguel Renom Bounds for the Kirchhoff index of
regular graphs via the spectra of their
random walks . . . . . . . . . . . . . . 1637--1641
Rahul Kar and
Sourav Pal Effect of solvents having different
dielectric constants on reactivity: a
conceptual DFT approach . . . . . . . . 1642--1647
Wenwen Qu and
Hongwei Tan and
Guangju Chen and
Ruozhuang Liu The self-assembled of cyclic D,
L-$\alpha$-peptide systems: Insights
into the structure and energetics . . . 1648--1659
R. Shankar and
P. Kolandaivel and
K. Senthilkumar Reaction mechanism of cysteine proteases
model compound HSH with diketone
inhibitor PhCOCOCH$_{3 - n}$X$_n$, (X =
F, Cl, $n = 0, 1, 2$) . . . . . . . . . 1660--1674
Chun Liang Tian and
Yue Hua Xu and
Xiu Hui Lu Theoretical studies on the mechanism of
formation of a heteropolycyclic germanic
compound between dimethyl-germylidene
and ethylene . . . . . . . . . . . . . . 1675--1681
H. Z. Hu and
S. Y. Ma Theoretical study on the structures and
aromaticity of N-confused porphyrazine
isomers . . . . . . . . . . . . . . . . 1682--1690
Guixiang Wang and
Xuedong Gong and
Yan Liu and
Heming Xiao A theoretical investigation on the
structures, densities, detonation
properties, and pyrolysis mechanism of
the nitro derivatives of phenols . . . . 1691--1701
Matthew J. Amme and
Abul B. Kazi and
Thomas R. Cundari Copper-catalyzed phosphinidene transfer
to ethylene, acetylene, and carbon
monoxide: a computational study . . . . 1702--1711
Ondrej Kysel and
\vSimon Budzák and
Pavel Mach and
Miroslav Medve\vd MP2 and DFT study of IR spectra of
TCNE-methylsubstituted benzene
complexes: Is charge transfer important? 1712--1728
Daniel T. I. Nakazato and
Eduardo L. De Sá and
Roberto L. A. Haiduke An atomic charge study of highly ionic
diatomic molecular systems . . . . . . . 1729--1737
J. C. Angulo and
S. López-Rosa and
J. Antolín Effect of the interelectronic repulsion
on the information content of position
and momentum atomic densities . . . . . 1738--1747
Laibin Zhang and
Hongming Wang and
Meishan Wang and
Chuanlu Yang Functionalization of diamond (001)-2
$\times$ 1 surface by cycloaddition of
1,3-cyclohexadiene: a theoretical study 1748--1755
Shen-Zhuang Lu Theoretical study of electron transfer
in uranyl(VI)--uranyl(V) complexes in
solution . . . . . . . . . . . . . . . . 1756--1763
Pablo A. Denis and
Federico Iribarne The 1,3 dipolar cycloaddition of
azomethine ylides to graphene, single
wall carbon nanotubes, and C60 . . . . . 1764--1771
Da-Zhi Li and
Shi-Guo Zhang and
He Bian Theoretical study of the inhibitive
properties of a group of benzimidazoles 1772--1777
Rebeca D. Gonçalves and
Sérgio Azevedo and
Fernando Moraes and
M. Machado Energetic stability of boron nitride
nanostructures doped with one carbon
atom . . . . . . . . . . . . . . . . . . 1778--1783
Daniela Dogaru and
Stefan Motiu and
Valentin Gogonea Residue mutations in [Fe Fe]-hydrogenase
impedes O$_2$ binding: A QM/MM
investigation . . . . . . . . . . . . . 1784--1792
Zbigniew Romanowski Application of Lobatto polynomials in
atomic physics . . . . . . . . . . . . . 1793--1802
Israfil I. Guseinov and
Ercan Sahin Evaluation of one-electron molecular
integrals over complete orthonormal sets
of $\Psi^\alpha$-ETO using auxiliary
functions . . . . . . . . . . . . . . . 1803--1808
Nikolai D. Chuvylkin and
Evgenii A. Smolenskii and
Marina S. Molchanova and
Nikolai S. Zefirov Geometrical properties of nodal surfaces
of many-electron wave functions . . . . 1809--1819
K. V. Rodriguez and
L. U. Ancarani and
G. Gasaneo and
D. M. Mitnik Ground state for two-electron and
electron-muon three-body atomic systems 1820--1832
Kevin E. Riley Ab initio studies of the characteristics
of hydrogen bonds involving aromatically
bound hydroxyl and amino groups and the
effects of aromatic fluorine
substitution on these interactions . . . 1833--1841
Ming-Hu Yuan and
Guo-Jun Zhao Quasi-classical trajectory
stereodynamics study of the Li $+$ HF($v
= 0, j = 0$) $\rightarrow$ LiF $+$ H
reaction . . . . . . . . . . . . . . . . 1842--1847
Zoltán Kis and
Radu Silaghi-Dumitrescu The electronic structure of biologically
relevant Fe(0) systems . . . . . . . . . 1848--1856
Wen-Zuo Li and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong and
Jia-Zhong Sun Theoretical prediction on HBeN$^-$ and
HNBe$^-$ anions using multiconfiguration
second-order perturbation theory . . . . 1857--1862
Hai-Bo Zhao and
Shi-Ling Sun and
Yong-Qing Qiu and
Chun-Guang Liu and
Zhong-Min Su Theoretical study on second-order
nonlinear optical properties of spin
crossover Fe(III) phenolate-pyridyl
Schiff base complexes . . . . . . . . . 1863--1870
A. Ebrahimi and
S. M. Habibi Khorasani and
R. S. Neyband The O\dottedbondH intramolecular
hydrogen bond in
4-X-2-hydroxybenzaldehydes: The
relationships between geometrical
parameters, estimated binding energies,
and NMR data . . . . . . . . . . . . . . 1871--1879
Xiang Zhang Theoretical study on electronic
structure of (CNC)Fe$_2$N$_2$ and its
N$_2$ elimination mechanism . . . . . . 1880--1889
S\lawomir Berski and
Zdzis\law Latajka Quantum chemical topology: The
electronic structure of the alkaline
nitrites MONO (M $=$ Li, Na, K) studied
by means of topological analysis of the
electron localization function . . . . . 1890--1900
Raman K. Singh and
J. V. Ortiz and
Manoj K. Mishra Tautomeric forms of adenine: Vertical
ionization energies and Dyson orbitals 1901--1915
W. F. Perger First-principles calculation of
second-order elastic constants and
equations of state for lithium azide,
LiN$_3$, and lead azide, Pb(N$_3$)$_2$ 1916--1922
Ping Qian and
Wei Song and
Linan Lu and
Zhongzhi Yang Ab initio investigation of water
clusters (H$_2$ O)$_n$ $(n = 2{\rm
--}34)$ . . . . . . . . . . . . . . . . 1923--1937
Elena F. Sheka and
Leonid A. Chernozatonskii Chemical reactivity and magnetism of
graphene . . . . . . . . . . . . . . . . 1938--1946
Vijayanand Kalamse and
Nitin Wadnerkar and
Ajay Chaudhari Quantum chemical study of dissociation
of H$_2$ on C$_3$ H$_3$ V organometallic
compound . . . . . . . . . . . . . . . . 1947--1952
Yin-Feng Wang and
Wei Chen and
Guang-Tao Yu and
Zhi-Ru Li and
Chia-Chung Sun Novel metal-[metal oxide]-nonmetal
sandwich-like superalkali compounds
Li$_3$OMC$_5$H$_5$ (M $=$ Be, Mg, and
Ca): How to increase the aromaticity of
Li ring? . . . . . . . . . . . . . . . . 1953--1963
Huiling Wang and
Yusen Zhang A new approach to molecular phylogeny of
H5N1 avian influenza viruses in Asia . . 1964--1971
Hossein Roohi and
Alireza Nowroozi and
Sadegh Bavafa and
Fahemeh Akbary and
Fazlola Eshghi Interaction between NH$_2$ NO and H$_2$
O$_2$: a quantum chemistry study . . . . 1972--1981
Yuzhong Niu and
Shengyu Feng and
Yunqiao Ding and
Rongjun Qu and
Dengxu Wang and
Jianjun Han Theoretical investigation on
sulfur-containing chelating
resin-divalent metal complexes . . . . . 1982--1993
M. Nagaraju and
G. Narahari Sastry Comparative study on formamide--water
complex . . . . . . . . . . . . . . . . 1994--2003
Jacek Karwowski Erratum: Inverse problems in quantum
chemistry . . . . . . . . . . . . . . . 2004--2004
Léo Degréve and
Sylvio Canuto Preface: Proceedings of the XV Brazilian
Symposium of Theoretical Chemistry . . . 2005--2005
Lucas Colucci Ducati and
Rogério Custodio and
Roberto Rittner Exploring the G3 method in the study of
rotational barrier of some simple
molecules . . . . . . . . . . . . . . . 2006--2014
Felipe A. La Porta and
Regis T. Santiago and
Teodorico C. Ramalho and
Matheus P. Freitas and
Elaine F. F. Da Cunha The role of the Frontier orbitals in
acid--base chemistry of organic amines
probed by ab initio and chemometric
techniques . . . . . . . . . . . . . . . 2015--2023
Wiliam Ferreira Da Cunha and
Patricia R. P. Barreto and
Geraldo Magela E. Silva and
João B. L. Martins and
Ricardo Gargano Thermal rate coefficients calculation
for the H$^+$ + LiH reaction . . . . . . 2024--2028
João Viçozo da Silva, Jr. and
Luciano N. Vidal and
Pedro A. M. Vazquez and
Roy E. Bruns Coupled cluster and configuration
interaction quantum calculations of
infrared fundamental intensities . . . . 2029--2036
Marcel M. Alves and
Edson F. V. Carvalho and
Francisco B. C. Machado and
Orlando Roberto-Neto Theoretical calculations of structures,
energetics, and kinetics of O($^3$P) +
CH$_3$OH reactions . . . . . . . . . . . 2037--2046
Alberto D. S. Marques and
Chhiu T. Lin and
Luiza G. Pereira and
Yuji Takahata Experimental and theoretical studies of
2-amino-3-methylimidazo[4,5-f]quinoline
derivatives: Cooked-food mutagens . . . 2047--2056
Franco Henrique A. Leite and
Alex G. Taranto and
Manoelito C. dos Santos Junior and
Alexsandro Branco and
Martha T. de Araujo and
José Walkimar de M. Carneiro Search for new antimalarial compounds
obtained from natural sources by
molecular modeling . . . . . . . . . . . 2057--2066
José Rogério Araújo Silva and
Jerônimo Lameira and
Priscila P. B. Santana and
Artur Silva and
Maria Paula Cruz Schneider and
Cláudio Nahum Alves Homology modeling and molecular dynamics
simulation of an alpha methyl coenzyme M
reductase from methanogenic archea . . . 2067--2075
Alejandro López-Castillo and
Antonio Carlos Borin Solvatochromic shift of the $\pi$
$\rightarrow$ $\pi$* transition in
all-trans, cis-13, cis-11, cis-9,
and cis-7 retinal isomers induced by
water and methanol . . . . . . . . . . . 2076--2087
Cristiano C. Bastos and
Marconi B. S. Costa and
Antonio C. Pavão Resonating valence-bond mechanism for
the superconductivity in K$_3$ C$_{60}$ 2088--2093
Teobaldo R. Cuya Guizado and
Sonia R. W. Louro and
Pedro G. Pascutti and
Celia Anteneodo Solvation of anionic water-soluble
porphyrins: a computational study . . . 2094--2100
Carlo Adamo and
Henry Chermette and
David Loffreda Preface . . . . . . . . . . . . . . . . 2101--2101
Anonymous List of participants . . . . . . . . . . 2102--2116
Á. Nagy The Pauli potential from the
differential virial theorem . . . . . . 2117--2120
Denis Jacquemin and
Julien Preat and
Eric A. Perp\`ete and
Carlo Adamo Absorption spectra of recently
synthesised organic dyes: A TD--DFT
study . . . . . . . . . . . . . . . . . 2121--2129
Jacek Korchowiec and
Piotr de Silva and
Marcin Makowski and
Feng Long Gu and
Yuriko Aoki Elongation cutoff technique at
Kohn--Sham level of theory . . . . . . . 2130--2139
Habíbe Tezcan and
Nesrín Tokay A computational study of the absorption
spectra of 1-substituted
phenyl-3,5-diphenylformazans . . . . . . 2140--2146
Julien Preat and
Denis Jacquemin and
Eric A. Perp\`ete A UV/VIS spectra investigation of
pH-sensitive dyes using time-dependent
density functional theory . . . . . . . 2147--2154
Blandine Courcot and
Adam J. Bridgeman Which atomic charges are best adapted to
describe polyoxometalates? . . . . . . . 2155--2161
Fabio Della Sala and
Eduardo Fabiano and
Savio Laricchia and
Stefania D'Agostino and
Manuel Piacenza The role of exact-exchange in the
theoretical description of organic-metal
interfaces . . . . . . . . . . . . . . . 2162--2171
Gabriel U. Gamboa and
José M. Vásquez-Pérez and
Patrizia Calaminici and
Andreas M. Köster Influence of thermostats on the
calculations of heat capacities from
Born--Oppenheimer molecular dynamics
simulations . . . . . . . . . . . . . . 2172--2178
Miquel Adrover and
Juan Frau and
Catalina Caldés and
Bartolomé Vilanova and
Josefa Donoso and
Francisco Muñoz Impact of the ionic forms on the UV--Vis
spectra 2-hydroxybenzylamine. A TD--DFT
study . . . . . . . . . . . . . . . . . 2179--2191
A. Meyer and
W. F. Perger and
R. Demichelis and
B. Civalleri and
R. Dovesi Magnetic interactions in Ca$_3$ Fe$_2$
Ge$_3$ O$_{12}$ and Ca$_3$ Cr$_2$ Ge$_3$
O$_{12}$ garnets. An ab initio
all-electron quantum mechanical
simulation . . . . . . . . . . . . . . . 2192--2201
Andrey Ipatov and
Andreas Heßelmann and
Andreas Görling Molecular excitation spectra by TDDFT
with the nonadiabatic exact exchange
kernel . . . . . . . . . . . . . . . . . 2202--2220
Yasuyuki Nakanishi and
Toru Matsui and
Yasuteru Shigeta and
Yasutaka Kitagawa and
Toru Saito and
Yusuke Kataoka and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Sequence-dependent proton-transfer
reaction in stacked GC pair III: The
influence of proton transfer to
conductivity . . . . . . . . . . . . . . 2221--2230
D. Teillet-Billy and
N. Rougeau and
V. V. Ivanovskaya and
V. Sidis Interaction of atoms with graphenic-type
surfaces for the chemistry of the
interstellar medium: New properties of H
dimers on the surface . . . . . . . . . 2231--2236
C.-G. Zhang and
G. Periyasamy and
F. Remacle Bonding patterns of
[Ag$_2$-alanine]$^{0,\pm}$ hybrid
complexes and the implementation of
molecular logic gates . . . . . . . . . 2237--2246
Kiet A. Nguyen and
Paul N. Day and
Ruth Pachter Analytical energy gradients of
Coulomb-attenuated time-dependent
density functional methods for excited
states . . . . . . . . . . . . . . . . . 2247--2255
Rémi Marchal and
Philippe Carbonni\`ere and
Claude Pouchan A global search algorithm of minima
exploration for the investigation of low
lying isomers of clusters from DFT-based
potential energy surface. A theoretical
study of Si$_n$ and Si$_{n - 1}$ Al
clusters . . . . . . . . . . . . . . . . 2256--2259
Raffaella Demichelis and
Bartolomeo Civalleri and
Philippe D'Arco and
Roberto Dovesi Performance of 12 DFT functionals in the
study of crystal systems: Al$_2$ SiO$_5$
orthosilicates and Al hydroxides as a
case study . . . . . . . . . . . . . . . 2260--2273
Ann E. Mattsson and
Rickard Armiento The subsystem functional scheme: The
Armiento-Mattsson 2005 (AM05) functional
and beyond . . . . . . . . . . . . . . . 2274--2282
M. Higuchi and
M. Miyasita and
K. Higuchi A restrictive condition on approximate
forms of the kinetic energy functional
of the pair density functional theory 2283--2285
Katsuhiko Higuchi and
Mitiyasu Miyasita and
Masahiko Higuchi Checking the validity of the vorticity
expansion approximation of the
current-density functional theory . . . 2286--2289
Yun Hee Jang A DFT study on molecular junction
devices with cyclic disulfide anchors:
Effect of anchor oxidation on electron
transport . . . . . . . . . . . . . . . 2290--2298
Rosa E. Bulo and
Hans Van Schoot and
Daniel Rohr and
Carine Michel Bias-exchange metadynamics applied to
the study of chemical reactivity . . . . 2299--2307
E. Räsänen and
S. Pittalis and
J. G. Vilhena and
M. A. L. Marques Semi-local density functional for the
exchange-correlation energy of electrons
in two dimensions . . . . . . . . . . . 2308--2314
Pawe\l Szarek and
Ludwik Komorowski and
Józef Lipi\'nski Fukui functions for atoms and ions:
Polarizability justified approach . . . 2315--2319
Vincent Tognetti and
Pietro Cortona and
Carlo Adamo Assessing the performances of some
recently proposed density functionals
for the description of bond
dissociations involving organic radicals 2320--2329
Andrés Reyes and
José Luis Sanz-Vicario Preface . . . . . . . . . . . . . . . . 2331--2331
Anonymous List of participants . . . . . . . . . . 2332--2341
Wen-Chao Qiang and
Shi-Hai Dong The rotation-vibration spectrum for
Scarf II potential . . . . . . . . . . . 2342--2346
Florent Calvo Efficiency of nested Markov chain Monte
Carlo for polarizable potentials and
perturbed Hamiltonians . . . . . . . . . 2347--2354
L. Bonnet and
J.-C. Rayez Dynamical derivation of Eyring equation
and the second-order kinetic law . . . . 2355--2359
Lorena Meneses and
Andrea Araya and
Fernanda Pilaquinga and
Michelle Espín and
Pamela Carrillo and
Freddy Sánchez Theoretical studies of reactivity and
selectivity in some organic reactions 2360--2370
Paula Jaramillo and
Kaline Coutinho and
Sylvio Canuto Continuum, discrete, and explicit
solvation models for describing the
low-lying absorption spectrum of the
pterin acid in aqueous environment . . . 2371--2377
Liliana Mammino and
Mwadham M. Kabanda Adducts of acylphloroglucinols with
explicit water molecules: Similarities
and differences across a sufficiently
representative number of structures . . 2378--2390
Krzysztof K. Zborowski and
Ibon Alkorta and
José Elguero A theoretical study of the
sulfenate--sulfoxide rearrangement.
Effect of the hydrogen bond complexation 2391--2397
Catalina Soriano-correa and
Carolina Barrientos-salcedo and
Angélica Raya and
Consuelo Rubio Póo and
Rodolfo O. Esquivel The influence of electron donor and
electron acceptor groups on the
electronic structure of the
anti-inflammatory tripeptide Cys-Asn-Ser 2398--2410
E. Ortiz and
A. Cuán and
C. Badillo and
C. M. Cortés-Romero and
Q. Wang and
L. Noreña DFT study of ferroelectric properties of
the copolymers:
Poly(vinylideneflouride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) 2411--2417
Hugo J. Bohórquez and
Chérif F. Matta and
Russell J. Boyd The localized electrons detector as an
ab initio representation of molecular
structures . . . . . . . . . . . . . . . 2418--2425
Tomá\vs Zimmermann and
Julien Ruppen and
Baiqing Li and
Ji\vrí Vaní\vcek Efficient evaluation of the accuracy of
molecular quantum dynamics on an
approximate analytical or interpolated
ab initio potential energy surface . . . 2426--2435
Celestino Angeli An analysis of the dynamic $\sigma$
polarization in the V state of ethene 2436--2447
A. Miranda and
F. A. Serrano and
R. Vázquez-Medina and
M. Cruz-Irisson Hydrogen surface passivation of Si and
Ge nanowires: a semiempirical approach 2448--2454
A. Trejo and
M. Calvino and
M. Cruz-Irisson Chemical surface passivation of 3C-SiC
nanocrystals: a first-principle study 2455--2461
J. L. Sanz-Vicario and
J. F. Pérez-Torres and
F. Morales and
E. Plésiat and
F. Martín Molecular frame photoelectron angular
distributions for H$_2$ ionization by
single and trains of attosecond XUV
laser pulses . . . . . . . . . . . . . . 2462--2471
David A. Rincón and
M. Natália D. S. Cordeiro and
Ricardo A. Mosquera Theoretical study of morphine and
heroin: Conformational study in gas
phase and aqueous solution and electron
distribution analysis . . . . . . . . . 2472--2482
Cristina Puzzarini A theoretical study of the CH$_2$ N
isomers: Molecular structure and
energetics . . . . . . . . . . . . . . . 2483--2494
A. Cruz-Torres and
F. De L. Castillo-Alvarado and
J. Ortíz-López and
J. S. Arellano Hydrogen storage inside a toroidal
carbon nanostructure C$_{120}$: Density
functional theory computer simulation 2495--2508
Giuliano Alagona and
Caterina Ghio Free energy landscapes in THF for the
Wittig reaction of acetaldehyde and
triphenylphosphonium ylide . . . . . . . 2509--2521
Hernan Gil-bernal and
Martha L. Zambrano and
Julio C. Arce Quantum-chemical-aided design of
copolymers with tailored bandgaps and
effective masses: The role of
composition . . . . . . . . . . . . . . 2522--2531
C. A. Mujica-Martínez and
J. C. Arce Mini-bandstructure tailoring in
$\pi$-conjugated periodic block
copolymers using the envelope
crystalline-orbital method . . . . . . . 2532--2540
M. A. Mora and
M. A. Mora-Ramírez and
Manuel F. Rubio-Arroyo Structural and electronic study of
neutral, positive, and negative small
rhodium clusters [Rh$_n$, Rh$_n$$^+$,
and Rh$_n$$^-$] . . . . . . . . . . . . 2541--2547
Valeri I. Poltev and
Victor M. Anisimov and
Victor I. Danilov and
Tanja van Mourik and
Alexandra Deriabina and
Eduardo González and
Maria Padua and
Dolores Garcia and
Francisco Rivas and
Nina Polteva DFT study of polymorphism of the DNA
double helix at the level of
dinucleoside monophosphates . . . . . . 2548--2559
Yenner Bentarcurt and
Fernando Ruette and
Morella Sánchez Modeling formation of molecules in the
interstellar medium by radical reactions
with polycyclic aromatic hydrocarbons 2560--2572
Beulah Griffe and
Anibal Sierraalta and
Joaquín L. Brito Theoretical study of the CO catalytic
oxidation on Au/SAPO-11 zeolite . . . . 2573--2582
Noureddine Issaoui and
Najeh Rekik and
Brahim Oujia and
Marek J. Wójcik Theoretical infrared line shapes of
H-bonds within the strong anharmonic
coupling theory and Fermi resonances
effects . . . . . . . . . . . . . . . . 2583--2602
Liguo Kong Orbital invariance issue in
multireference methods . . . . . . . . . 2603--2613
Eno E. Ebenso and
Taner Arslan and
Fatma Kandemiìrlì and
Ian Love and
Cemiìl Ö\ugretìr and
Murat Saraco\uglu and
Savìour A. Umoren Theoretical studies of some
sulphonamides as corrosion inhibitors
for mild steel in acidic medium . . . . 2614--2636
S. Ghosh and
S. P. Bhattacharyya Localization in some discontinuously and
randomly driven quantum systems . . . . 2637--2644
Mohamed F. Shibl and
Salem A. Hameed and
Shabaan A. K. Elroby A DFT study of the complexation behavior
of hemispherands toward alkali metal
cations . . . . . . . . . . . . . . . . 2645--2652
Ngoc Ha Nguyen and
Thanh Hue Tran and
Minh Tho Nguyen and
Minh Cam Le Density functional theory study of the
oxidative dehydrogenation of propane on
the (001) surface of V$_2$ O$_5$ . . . . 2653--2670
Sichuan Xu and
Shengrong Deng and
Liying Ma and
Qiang Shi and
Maofa Ge and
Xingkang Zhang The proton-coupled proton transfer
mechanism, H$_2$ O catalysis, and
hydrogen tunneling effects in the
reaction of HNCH$_2$ with HCOOH in the
interstellar medium . . . . . . . . . . 2671--2682
Wen-Zuo Li and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong and
Jia-Zhong Sun Assignment on the X, A, B, C, and D
states of the C$_6$ H$_5$ Br$^+$ cation
based on high-level calculations . . . . 2683--2688
Wen-Zhi Yao and
Jin-Chang Guo and
Hai-Gang Lu and
Si-Dian Li D$_{\infty h}$ B$_2$ (BS)$_2^{-/2-}$ and
T$_d$ B(BS)$_4^-$: Boron sulfide
clusters containing BB multiple bonds
and B$^-$ tetrahedral centers . . . . . 2689--2696
M. V. Ryzhkov and
A. Yu. Teterin and
Yu. A. Teterin Fully relativistic calculations of
ThF$_4$ . . . . . . . . . . . . . . . . 2697--2704
Stefan Motiu and
Valentin Gogonea [Fe--Fe]-hydrogenase reactivated by
residue mutations as bridging carbonyl
rearranges: A QM/MM study . . . . . . . 2705--2718
Steve Scheiner Book review . . . . . . . . . . . . . . 2719--2720
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 2721--2721
Anonymous List of participants . . . . . . . . . . 2722--2724
A. Ayuela and
N. H. March The magnetic moments and their
long-range ordering for Fe atoms in a
wide variety of metallic environments 2725--2733
Xiangzhu Li and
Josef Paldus Multireference coupled-cluster methods
for ground and low-lying excited states.
A benchmark illustration on CH$^+$
potentials . . . . . . . . . . . . . . . 2734--2743
Sangwook Wu and
Shubin Liu and
Charles H. Davis and
Darrel W. Stafford and
Lee G. Pedersen Quantum chemical study of the mechanism
of action of vitamin K carboxylase in
solvent . . . . . . . . . . . . . . . . 2744--2751
C. J. Nelin and
P. S. Bagus and
E. S. Ilton and
S. A. Chambers and
H. Kuhlenbeck and
H.-J. Freund Relationships between complex core level
spectra and materials properties . . . . 2752--2764
R. Méndez-Fragoso and
E. Ley-Koo Lamé spheroconal harmonics in atoms and
molecules . . . . . . . . . . . . . . . 2765--2774
Steve Scheiner Effect of CH\dottedbondO hydrogen bond
length on the geometric and
spectroscopic features of the peptide
unit of proteins . . . . . . . . . . . . 2775--2783
D. J. Klein and
J. M. Oliva Composite-system models . . . . . . . . 2784--2800
John P. Perdew and
Adrienn Ruzsinszky Fourteen easy lessons in density
functional theory . . . . . . . . . . . 2801--2807
Richard H. Squire and
Norman H. March Microscopic model of cuprate
superconductivity . . . . . . . . . . . 2808--2822
Zenaida P. Shields and
Jane S. Murray and
Peter Politzer Directional tendencies of halogen and
hydrogen bonds . . . . . . . . . . . . . 2823--2832
Xiao-Yin Pan and
Viraht Sahni Density and physical current density
functional theory . . . . . . . . . . . 2833--2843
P. S. Bagus and
A. Wieckowski and
Ch. Wöll Ionic adsorbates on metal surfaces . . . 2844--2859
Edward A. Boudreaux and
Eric C. Baxter QR-SCMEH-MO calculations on
inner-transition metal diatomic
molecules having 12 valence
electrons-Nd$_2$ and U$_2$ . . . . . . . 2860--2864
Mahmoud Moradi and
Jung-Goo Lee and
Volodymyr Babin and
Christopher Roland and
Celeste Sagui Free energy and structure of polyproline
peptides: an ab initio and classical
molecular dynamics investigation . . . . 2865--2879
C. Pacheco-García and
J. García-Ravelo and
J. Morales and
J. J. Peña Exactly solvable effective mass
Schrödinger equation with Coulomb-like
potential . . . . . . . . . . . . . . . 2880--2885
Lulu Huang and
Lou Massa Kernel energy method: Drug--target
interaction energies for drug design . . 2886--2893
Jung-Goo Lee and
Celeste Sagui and
Christopher Roland Dimerization free energy of
vancomycin-group antibiotics and the
cooperative effect: a density functional
approach . . . . . . . . . . . . . . . . 2894--2902
Mitsutaka Okumura and
Yasutaka Kitagawa and
Takashi Kawakami DFT calculations for the heterojunction
effect between metal clusters and the
stabilizer molecules . . . . . . . . . . 2903--2911
Taku Onishi The effects of counter cation on oxide
ion conductivity: In the case of
Sr-doped LaAlO$_3$ perovskite . . . . . 2912--2917
Viatcheslav G. Zakrzewski and
Olga Dolgounitcheva and
Alexander V. Zakjevskii and
J. V. Ortiz Ab initio electron propagator methods:
Applications to nucleic acids fragments
and metallophthalocyanines . . . . . . . 2918--2930
Rory Korzan and
Brian Upton and
Kenneth Turnbull and
Paul G. Seybold Quantum chemical study of the energetics
and directionality of acid-catalyzed
aromatic epoxide ring openings . . . . . 2931--2937
Ron Shepard and
Gergely Gidofalvi and
Paul D. Hovland An efficient recursive algorithm to
compute wave function optimization
gradients for the graphically contracted
function method . . . . . . . . . . . . 2938--2948
Carlos Quintanar and
Reyna Caballero and
Jorge Barreto and
Elizabeth Chavira and
Ernesto E. Marinero Structural and electronic properties of
cubic CeO$_2$: Unpaired electrons in
CeO$_2$ . . . . . . . . . . . . . . . . 2949--2954
Toru Saito and
Mitsuo Shoji and
Hiroshi Isobe and
Shusuke Yamanaka and
Yasutaka Kitagawa and
Satoru Yamada and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes. XIV. Correspondence
between magnetic coupling mode and
radical coupling mechanism in
hydroxylations with methane
monooxygenase and related species . . . 2955--2981
César X. Almora-Díaz and
Carlos F. Bunge Nonrelativistic CI calculations for
B$^+$, B, and B$^-$ ground states . . . 2982--2988
Kimikazu Sugimori and
Hiroyuki Kawabe Theoretical study of NMR chemical shift
induced by H/D isotope effect . . . . . 2989--2995
J. K. Percus The role of inequalities in the analysis
of many-body systems . . . . . . . . . . 2996--3004
Travis W. Lajoie and
Jessica J. Ramirez and
Dmitri S. Kilin and
David A. Micha Optical properties of amorphous and
crystalline silicon surfaces
functionalized with Ag$_n$ adsorbates 3005--3014
Satomich Nishihara and
Shusuke Yamanaka and
Tohru Saito and
Yasutaka Kitagawa and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD
approaches to diradical systems . . . . 3015--3026
Manoj K. Shukla and
Jerzy Leszczynski Guanine in water solution: Comprehensive
study of hydration cage versus continuum
solvation model . . . . . . . . . . . . 3027--3039
R. Cammi Coupled-cluster theories for the
polarizable continuum model. II.
Analytical gradients for excited states
of molecular solutes by the equation of
motion coupled-cluster method . . . . . 3040--3052
Y. Kitagawa and
T. Saito and
Y. Nakanishi and
Y. Kataoka and
T. Matsui and
T. Kawakami and
M. Okumura and
K. Yamaguchis Development of approximately spin
projected energy derivatives for
biradical systems . . . . . . . . . . . 3053--3060
Luke A. Burke and
Fenton Heirtzler Spectroscopic and photophysical
properties of dicopper(I)
metallocyclophanes . . . . . . . . . . . 3061--3071
Brian N. Papas and
Jerry L. Whitten Dissociation of water on a palladium
nanoparticle . . . . . . . . . . . . . . 3072--3079
S. Malinovskaya and
V. Patel and
T. Collins Internal state cooling with a
femtosecond optical frequency comb . . . 3080--3085
David Arlund and
David A. Micha and
Dmitri S. Kilin Computational studies of the optical
properties of silicon compounds bonding
to silver atoms and with group III and V
substituents . . . . . . . . . . . . . . 3086--3094
Artëm E. Masunov Theoretical spectroscopy of carbocyanine
dyes made accurate by frozen density
correction to excitation energies
obtained by TD--DFT . . . . . . . . . . 3095--3100
Kizashi Yamaguchi and
Mitsuo Shoji and
Toru Saito and
Hiroshi Isobe and
Satomichi Nishihara and
Kenichi Koizumi and
Satoru Yamada and
Takashi Kawakami and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Mitsutaka Okumura Theory of chemical bonds in
metalloenzymes. XV. Local singlet and
triplet diradical mechanisms for radical
coupling reactions in the oxygen
evolution complex . . . . . . . . . . . 3101--3128
Peter Winkler Legendre expansion of the Debye
interaction . . . . . . . . . . . . . . 3129--3135
R. K. Nesbet Six decades of interacting electrons . . 3136--3139
Mel Levy On the simple constrained-search
reformulation of the Hohenberg--Kohn
theorem to include degeneracies and more
(1964--1979) . . . . . . . . . . . . . . 3140--3144
Burke Ritchie Quantum molecular dynamics . . . . . . . 1--7
Yovani Marrero-Ponce and
Eugenio R. Martínez and
Gerardo M. Casañola-Martín and
Facundo Pérez-Giménez and
Yunaimy Echevería Díaz and
Ramon Garcia-Domenech and
José E. Rodriguez Brogues Bond-extended stochastic and
nonstochastic bilinear indices. I.
QSPR/QSAR applications to the
description of properties/activities of
small-medium size organic compounds . . 8--34
José Luis Palacios and
José M. Renom Broder and Karlin's formula for hitting
times and the Kirchhoff Index . . . . . 35--39
Dulal C. Ghosh and
Nazmul Islam Whether electronegativity and hardness
are manifest two different descriptors
of the one and the same fundamental
property of atoms --- a quest . . . . . 40--51
De-Heng Shi and
Hui Liu and
Jin-Feng Sun and
Yu-Fang Liu and
Zun-Lue Zhu Spectroscopic investigations on HBr$^+$
(X\,$^2\Pi$) ion using CCSD(T) theory in
combination with cc-pV5Z basis set . . . 52--59
Brad A. Rowland and
Robert E. Wyatt Computational investigation of wave
packet scattering in the complex plane:
Numerical analytic continuation
techniques . . . . . . . . . . . . . . . 60--75
D. J. Klein Spin-free quantum electronic structure:
Its second quantization and
para-Fermionics . . . . . . . . . . . . 76--95
Yun Yue and
Xiao-Jun Li Density functional investigations of
endohedral metallofullerenes TM@C$_{24}$
(TM $=$ Mn, Fe, Co, Ni, Cu, and Zn) . . 96--102
C. C. Díaz-Torrejón and
F. Espinosa-Magaña and
Ilya G. Kaplan Comparative theoretical study of the
electron affinities of the
alkaline-earth clusters: Be$_n$, Mg$_n$,
and Ca$_n$ $(n = 2, 3)$ . . . . . . . . 103--110
Boaz Galdino de Oliveira and
Regiane de Cássia Maritan Ugulino de Araújo and
Elisa Soares Leite and
Mozart Neves Ramos A theoretical analysis of topography and
molecular parameters of the
CFCl$_3$\dottedbondO$_3$ complex: Linear
and bifurcate halogen-oxygen bonding
interactions . . . . . . . . . . . . . . 111--116
Lihua Kang A comparison of the stereodynamics
between C($^1$ D) H$_2$ and C($^1$ D) HD
reactions . . . . . . . . . . . . . . . 117--122
Wen-Zuo Li and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong and
Jia-Zhong Sun CASPT2 study on low-lying states of HBN
and HNB radicals . . . . . . . . . . . . 123--129
Davut Avci and
Adiìl Ba\cso\uglu and
Yusuf Atalay Effects of different basis sets and
donor-acceptor groups on linear and
second-order nonlinear optical
properties and molecular frontier
orbital energies . . . . . . . . . . . . 130--147
M. Yaghobi and
A. Koohi Nonlinear optical properties of the M @
C$_{60}$ endohedrals (M $=$ Cs, Li, and
Na) . . . . . . . . . . . . . . . . . . 148--155
Shuhong Xu and
Chunlei Wang and
Yiping Cui Theoretical study on influence of ligand
and solvent to CdS clusters . . . . . . 156--164
Dan Mu and
Wei-Xin Kong and
Song Wang A density functional investigation of
the reaction mechanism of H$_2$ O + HCNO 165--173
Rezan Erdogan and
Mehmet Ferdi Fellah and
Isik Onal An ONIOM and DFT study of water
adsorption on rutile TiO$_2$ (110)
cluster . . . . . . . . . . . . . . . . 174--181
Xiao-Qing Wang and
Zhen-Yi Jiang and
Jun-Qian Li and
Qing-Li He and
San-Yan Chu Density functional theory study of
geometry and stability of small Zr$_n$
$(n = 2{\rm --}10)$ clusters . . . . . . 182--190
Martín Félix and
Alexander A. Voityuk DFT performance for the hole transfer
parameters in DNA $\pi$ stacks . . . . . 191--201
Gerardo Delgado-Barrio and
Jean Maruani and
Piotr Piecuch and
Erkki Brändas Preface . . . . . . . . . . . . . . . . 203--204
Anonymous List of participants . . . . . . . . . . 205--212
Mireille Defranceschi and
Yves Ellinger and
Olivier Parisel and
Françoise Pauzat Obituary . . . . . . . . . . . . . . . . 213--214
Erkki J. Brändas Some comments on the problem of
decoherence . . . . . . . . . . . . . . 215--224
Philippe Durand and
Ivana Paidarová Towards a unified formulation of
dynamics and thermodynamics. I. From
microscopic to macroscopic time scales 225--236
Ivana Paidarová and
Philippe Durand Towards a unified formulation of
dynamics and thermodynamics II.
Dissipative processes and entropy
production . . . . . . . . . . . . . . . 237--244
C. Valdemoro and
D. R. Alcoba and
L. M. Tel and
E. Pérez-Romero Some theoretical questions about the
$G$-particle-hole hypervirial equation 245--255
Diego R. Alcoba and
Roberto C. Bochicchio and
Luis Lain and
Alicia Torre Domain-averaged Fermi hole and
domain-restricted reduced density
matrices: a critical comparison . . . . 256--262
R. Crespo and
M.-C. Piqueras and
J. M. Aulló and
O. Tapia A theoretical study of semiclassic
models: Toward a quantum mechanical
representation of chemical processes . . 263--271
Roland Lefebvre and
Osman Atabek Zero-width resonances and exceptional
points in molecular photodissociation 272--278
Svetoslav Rashev and
David C. Moule and
Richard H. Judge The role of rotational relaxation in the
intersystem crossing between a triplet
and a singlet electronic state . . . . . 279--287
Svetlana V. Malinovskaya and
Alexander V. Glushkov and
Olga Yu. Khetselius and
Yury M. Lopatkin and
Andrey V. Loboda and
Ludmila V. Nikola and
Andrey A. Svinarenko and
Tat'Yana B. Perelygina Generalized energy approach for
calculating electron collision
cross-sections for multicharged ions in
a plasma: Debye shielding model . . . . 288--296
J. C. Angulo and
S. López-Rosa and
J. Antolín and
R. O. Esquivel Generalized Jensen divergence analysis
of atomic electron densities in
conjugated spaces . . . . . . . . . . . 297--306
Iván Scivetti and
Jorge Kohanoff and
Nikitas I. Gidopoulos On the treatment of singularities of the
Watson Hamiltonian for nonlinear
molecules . . . . . . . . . . . . . . . 307--317
Federico Palazzetti and
Elango Munusamy and
Andrea Lombardi and
Gaia Grossi and
Vincenzo Aquilanti Spherical and hyperspherical
representation of potential energy
surfaces for intermolecular interactions 318--332
Estela Carmona-Novillo and
Massimiliano Bartolomei and
Jesús Pérez-Ríos and
José Campos-Martínez and
Marta I. Hernández Diatom--diatom interactions: Building
potential energy surfaces and effect of
intramolecular vibrations . . . . . . . 333--341
G. J. Halász and
Á. Vibók Numerical evidence of two aligned
conical intersections induced by the
Renner effect in bent C$_2$ H cation . . 342--348
Javier López Cacheiro and
Thomas Bondo Pedersen and
Berta Fernández and
Alfredo Sánchez De Merás and
Henrik Koch The CCSD(T) model with Cholesky
decomposition of orbital energy
denominators . . . . . . . . . . . . . . 349--355
Stefano Pelloni and
Paolo Lazzeretti Stagnation graphs and topological models
of magnetic-field induced electron
current density for some small molecules
in connection with their magnetic
symmetry . . . . . . . . . . . . . . . . 356--367
Patricia Barragán and
Rita Prosmiti and
Pablo Villarreal and
Gerardo Delgado-Barrio Global potential energy surface for the
ground electronic state of H: a DFT
approach . . . . . . . . . . . . . . . . 368--374
J. S. Medina and
R. Prosmiti and
P. Villarreal and
G. Delgado-Barrio and
J. V. Alemán and
B. González and
G. Winter Filtered stress autocorrelation
functions of liquid water models . . . . 375--386
Luis Velilla and
Miguel Paniagua and
Alfredo Aguado Basis set convergence of potential
energy surfaces: Ground electronic state
of H$_2$ and H . . . . . . . . . . . . . 387--399
Alberto Hernando and
Ricardo Mayol and
Martí Pi and
Manuel Barranco and
Ioannis S. K. Kerkines and
Aristides Mavridis Li atoms attached to helium nanodroplets 400--405
María Pilar De Lara Castells and
Pablo Villarreal and
Gerardo Delgado-Barrio and
Alexander O. Mitrushchenkov Microscopic description of small doped
$^3$He clusters through the
full-configuration-interaction nuclear
orbital approach: The
($^3$He)$_N$-Br$_2$(X) case revisited 406--415
A. J. C. Varandas Helium-fullerene pair interactions: an
ab initio study by perturbation theory
and coupled cluster methods . . . . . . 416--429
Pedro Bargueño and
Ricardo Pérez de Tudela and
Isabel Gonzalo Mikheev--Smirnov--Wolfenstein effect in
chiral molecules . . . . . . . . . . . . 430--434
Julia Romanova and
Galia Madjarova and
Alia Tadjer and
Natalia Gospodinova Solvent polarity and dopant effect on
the electronic structure of the
emeraldine salt . . . . . . . . . . . . 435--443
M. B. Torres and
E. M. Fernández and
L. C. Balbás Theoretical study of the structural and
electronic properties of aggregates,
wires, and bulk phases formed from
M@Si$_{16}$ superatoms (M $=$ Sc$^-$,
Ti, V$^+$) . . . . . . . . . . . . . . . 444--462
Jesús Navarro and
Rafael Guardiola Thermal effects on small para-hydrogen
clusters . . . . . . . . . . . . . . . . 463--471
R. Pérez De Tudela and
M. Márquez-Mijares and
T. González-Lezana and
O. Roncero and
S. Miret-Artés and
G. Delgado-Barrio and
P. Villarreal Temperature dependence of the energetics
and structure for the Ar dimer and
trimer . . . . . . . . . . . . . . . . . 472--479
Zhi-Ping Wang and
Phuong Mai Dinh and
Paul Gerhard Reinhard and
Eric Suraud and
Feng Shou Zhang Nonadiabatic effects in the irradiation
of ethylene . . . . . . . . . . . . . . 480--486
E. Bene and
G. J. Halász and
Á. Vibók and
L. F. Errea and
L. Méndez and
I. Rabadán and
M. C. Bacchus-Montabonel Ab initio treatment of charge exchange
in H$^+$ + CH collisions . . . . . . . . 487--492
Jose Maria Lucas and
Jaime de Andrés and
Margarita Albertí and
Josep Maria Bofill and
Antonio Aguilar-Navarro An ab initio theoretical approach to the
gas phase decomposition of C$_3$ H$_7^+$
produced in ground state Li$^+$ + i
-C$_3$ H$_7$ Cl collisions . . . . . . . 493--504
M. Nest Can electron equilibration in excited
Na$_8$ clusters be interpreted as
thermalization? . . . . . . . . . . . . 505--509
Eva M. Fernández and
Maria B. Torres and
Luis C. Balbás First principles study of CO
adsorption--CO$_2$ desorption mechanisms
on oxidized doped-gold cationic clusters
MAu$_n$O (M $=$ Ti, Fe; $n = 1, 4{\rm
--}7$; $m = 1{\rm --}2$) . . . . . . . . 510--519
M. C. Bacchus-Montabonel and
Y. S. Tergiman and
D. Talbi Anisotropic effect in collisions of ions
with biomolecules . . . . . . . . . . . 520--527
Guo-Liang Dai and
Chuan-Feng Wang and
Yan-Xian Jin and
Ai-Guo Zhong A density functional theory study on the
reactions of Y atom and Y$^+$ cation
with carbonyl sulfide . . . . . . . . . 529--538
Renata Furtuna and
Silvia Curteanu and
Maria Cazacu Optimization methodology applied to
feed-forward artificial neural network
parameters . . . . . . . . . . . . . . . 539--553
De-Heng Shi and
Hui Liu and
Xiao-Niu Zhang and
Jin-Feng Sun and
Yu-Fang Liu and
Zun-Lue Zhu Spectroscopic investigations on
AlH(X$^1\Sigma^+$) radical using
multireference configuration interaction
theory in combination with
correlation-consistent quintuple basis
set augmented with diffuse functions . . 554--562
Michael J. G. Peach and
David J. Tozer and
Nicholas C. Handy Exchange and correlation in density
functional theory and quantum chemistry 563--569
Zhi-Feng Li and
Yuan-Cheng Zhu and
Guo-Fang Zuo and
Hui-An Tang and
Hong-Yü Li A novel single-electron sodium bond
system of H$_3$C\dottedbondNaY (Y $=$ H,
OH, F, CCH, CN, and NC) . . . . . . . . 570--577
Alireza Nowroozi and
Hossain Roohi and
Mohammad Sadegh Sadeghi Ghoogheri and
Mohseneh Sheibaninia The competition between the
intramolecular hydrogen bond and
$\pi$-electron delocalization in
trifluoroacetylacetone --- a theoretical
study . . . . . . . . . . . . . . . . . 578--585
Alireza Nowroozi and
Hossein Roohi and
Mohseneh Sheibaninia and
Mohammad Sadegh Sadeghi Ghoogheri and
Heidar Raissi Conformational and tautomeric
preferences in 3-aminoacrylaldehyde: a
theoretical study . . . . . . . . . . . 586--595
Donghui Wei and
Mingsheng Tang and
Wenjing Zhang and
Jing Zhao and
Ling Sun and
Chufeng Zhao and
Homgming Wang A density functional theory study of the
enantioselective reduction of prochiral
ketones promoted by chiral spiroborate
esters . . . . . . . . . . . . . . . . . 596--605
Bhaskar Mondal and
Deepanwita Ghosh and
Abhijit K. Das Theoretical study of [Si,O,C,O] species:
Prediction of new species on triplet
potential energy surface . . . . . . . . 606--615
Piotr Cysewski Nonadditive nature of nucleobases
interactions in model d(GpG)
dinucleotide steps . . . . . . . . . . . 616--623
Aristophanes Metropoulos Can methylene amidogene and its isomers
be formed by a concerted reaction? . . . 624--630
Zhimei Tian and
Chongfu Song and
Quanxin Li Ab initio study of the potential energy
surface and product branching ratios for
the reaction of O($^1$ D) with CH$_3$
CH$_2$ Br . . . . . . . . . . . . . . . 631--643
Wenliang Wang and
Jingfan Xin and
Yue Zhang and
Weina Wang and
Yanxia Lu Computational study on the mechanism for
the gas-phase reaction of dimethyl
disulfide with OH . . . . . . . . . . . 644--651
W. Gaied and
M. Ben El Hadj Rhouma Many-body effects on structures of small
Ca$^{2+}$ Ar$_n$ clusters . . . . . . . 652--660
N. Radhakrishnan and
A. John Peter Laser effects in excitons in a quantum
wire . . . . . . . . . . . . . . . . . . 661--668
Hua Hao and
Han-Xing Liu and
Xin-Min Min and
Shi-Xi Ouyang Theoretical analysis on the structure of
Nb-doped SrBi$_4$ Ti$_4$ O$_{15}$ . . . 669--674
Wenjun Wang and
Wenjing Li and
Qingzhong Li Theoretical study of the interaction
between LiNH$_2$ and HMgH . . . . . . . 675--681
D. J. Branken and
G. Lachmann and
H. M. Krieg and
O. S. L. Bruinsma A density-functional theory approach to
the separation of K$_2$ ZrF$_6$ and
K$_2$ HfF$_6$ via fractional
crystallization . . . . . . . . . . . . 682--693
Maria F. C. Gurgel and
Mário L. Moreira and
Elaine C. Paris and
José W. M. Espinosa and
Paulo S. Pizani and
José A. Varela and
Elson Longo BaZrO$_3$ photoluminescence property: an
ab initio analysis of structural
deformation and symmetry changes . . . . 694--701
Kenichi Koizumi and
Mitsuo Shoji and
Kizashi Yamaguchi and
Haruki Nakamura and
Yu Takano Theoretical studies on electronic
structure and magnetic properties of
mixed-valence uteroferrin active site 702--710
V. V. Kostjukov and
N. M. Khomytova and
A. A. Hernandez Santiago and
R. Licona Ibarra and
D. B. Davies and
M. P. Evstigneev Calculation of the electrostatic charges
and energies for intercalation of
aromatic drug molecules with DNA . . . . 711--721
Stephan P. A. Sauer David M. Bishop: Esteemed colleague and
dear friend . . . . . . . . . . . . . . 723--724
Anonymous David M. Bishop Curriculum Vitae . . . . 725--725
Anonymous David M. Bishop . . . . . . . . . . . . 726--735
S. P. A. Sauer and
I. Paidarová and
J. Oddershede and
K. L. Bak and
J. F. Ogilvie Calculated rotational and vibrational
$g$ factors of LiH X\,$^1\Sigma^+$ and
evaluation of parameters in radial
functions from rotational and
vibration-rotational spectra . . . . . . 736--752
Shane P. McCarthy and
Ajit J. Thakkar Electron-pair extracule densities for
low-lying excited states of He and
Li$^+$ . . . . . . . . . . . . . . . . . 753--759
Antonio Rizzo and
Chiara Cappelli David Bishop's approach to vibrational
dynamic contributions to molecular
properties: Application to Jones and
magnetoelectric birefringences in
diatomic molecules . . . . . . . . . . . 760--771
M. C. Caputo and
P. Lazzeretti Geometry distortion of the benzene
molecule in a strong magnetic field . . 772--779
Talgat M. Inerbaev and
Feng Long Gu and
Hiroshi Mizuseki and
Yoshiyuki Kawazoe Theoretical study of solvent effect on
the structure, first electronic excited
state, and nonlinear optical properties
of substituted stilbazolium cations . . 780--787
Panaghiotis Karamanis and
Claude Pouchan On the shape dependence of cluster
(hyper)polarizabilities. A combined ab
initio and DFT study on large
fullerene--like gallium arsenide
semiconductor clusters . . . . . . . . . 788--796
Daniel Ehinon and
Isabelle Baraille and
Michel Rérat Polarizabilities of carbon nanotubes:
Importance of the crystalline orbitals
relaxation in presence of an electric
field . . . . . . . . . . . . . . . . . 797--806
George Maroulis Bond length dependence of the
polarizability and hyperpolarizability
of boron hydride . . . . . . . . . . . . 807--818
Grzegorz Mazur and
Marcin Makowski and
Rados\law W\lodarczyk and
Yuriko Aoki Dressed TDDFT study of low-lying
electronic excited states in selected
linear polyenes and diphenylopolyenes 819--825
Silvio Pipolo and
Roberto Cammi and
Antonio Rizzo and
Chiara Cappelli and
Benedetta Mennucci and
Jacopo Tomasi Cavity field effects within a
polarizable continuum model of
solvation: Application to the
calculation of electronic circular
dichroism spectra of
R-(+)-3-methyl-cyclopentanone . . . . . 826--838
Bernard Kirtman and
Josep M. Luis On the contribution of mixed terms in
response function treatment of
vibrational nonlinear optical properties 839--847
Stefan Taubert and
Ville R. I. Kaila and
Dage Sundholm Aromatic pathways in conjugated rings
connected by single bonds . . . . . . . 848--857
Bin Gao and
Andreas J. Thorvaldsen and
Kenneth Ruud GEN1INT: a unified procedure for the
evaluation of one-electron integrals
over Gaussian basis functions and their
geometric derivatives . . . . . . . . . 858--872
S\lawomir M. Cybulski Vibrational corrections to geometry and
nuclear shielding constants of cytosine 873--879
Mohammed Benali Kanoun and
Beno\^\it Champagne Calculating the second-order nonlinear
optical susceptibilities of
3-methyl-4-nitropyridine $N$-oxide,
2-carboxylic
acid-4-nitropyridine-1-oxide,
2-methyl-4-nitroaniline, and
$m$-nitroaniline crystals . . . . . . . 880--890
Volker Koch and
Dirk Andrae Static electric dipole polarizabilities
for isoelectronic sequences . . . . . . 891--903
Kristian O. Sylvester-Hvid and
Kurt V. Mikkelsen and
Mark A. Ratner The iterative self-consistent
reaction-field method: The refractive
index of pure water . . . . . . . . . . 904--913
Xiu-Juan Zou and
Kai Ning Ding and
Yong Fan Zhang and
Jun Qian Li A DFT study of acetonitrile adsorption
and decomposition on the TiO$_2$ (110)
surface . . . . . . . . . . . . . . . . 915--922
M. A. R. Patoary and
M. Alfaz Uddin and
A. K. F. Haque and
M. Shahjahan and
A. K. Basak and
B. C. Saha Electron impact ionization in K-, L-,
and M-shells of atomic targets . . . . . 923--936
D. R. Alcoba and
L. M. Tel and
E. Pérez-Romero and
C. Valdemoro Convergence and computational efficiency
enhancements in the iterative solution
of the $G$-particle-hole hypervirial
equation . . . . . . . . . . . . . . . . 937--949
Hiroshi Hirate and
Yuki Saito and
Ippei Nakaya and
Hiroshi Sawai and
Hiroshi Yukawa and
Masahiko Morinaga and
Hiromi Nakai Quantitative evaluation of catalytic
effect of metal chlorides on the
decomposition reaction of NaAlH$_4$ . . 950--960
Hossein Roohi and
Sotoodeh Bagheri Influence of substitution on the
strength and nature of CH\dottedbondN
hydrogen bond in XCCH \dottedbondNH$_3$
complexes . . . . . . . . . . . . . . . 961--969
Juan L. G. Guirao and
Juan A. Vera Stability of the Rydberg atom in the
crossed magnetic and electric fields . . 970--977
Zhi Cao and
Bo Liao and
Renfa Li and
Jiawei Luo and
Wen Zhu RNA secondary structure alignment based
on an extended binary coding method . . 978--982
Rui Li and
Li-Hua Gan and
Qun Hui and
Qian Li The effects of atom pyramidalization and
square distribution on the stability of
F$_4$F$_6$-(BN)$_n$ polyhedrons . . . . 983--990
Yuzhong Niu and
Shengyu Feng and
Rongjun Qu and
Yunqiao Ding and
Dengxu Wang and
Yike Wang Theoretical study on the interaction of
sulfur- and aminopyridine-containing
chelating resins with Hg(II) and Pb(II) 991--1001
Thomas E. Exner Critical investigation on the pseudobond
approach for QM/MM and fragment-based QM
methods . . . . . . . . . . . . . . . . 1002--1012
A. Ebrahimi and
S. M. Habibi-Khorassani and
M. Doosti Substituent effects on S$_N$ 2 reaction
between substituted benzyl chloride and
chloride ion in gas phase . . . . . . . 1013--1024
Torbjörn Björkman and
Oscar Grånäs Adaptive smearing for Brillouin zone
integration . . . . . . . . . . . . . . 1025--1030
Hong-Jian Wang and
Paul v. R. Schleyer and
Judy I. Wu and
Yan Wang and
Hai-Jun Wang A study of aromatic three membered rings 1031--1038
Min Fan and
Shi-Ling Sun and
Yong-Qing Qiu and
Xiao-Dong Liu and
Zhong-Min Su DFT study on the second-order nonlinear
optical property of 12-vertex
close-carborane derivatives . . . . . . 1039--1047
Yinling Yang and
Dongling Wu and
Dianzeng Jia and
Lang Liu and
Anjie Liu New insight into the photochromic
mechanism of
1,3-diphenyl-4-(4-fluoro)benzal-5-pyrazolone N (4)-phenyl semicarbazone 1048--1054
Xiu Hui Lu and
Xin Che and
Le Yi Shi and
Jun Feng Han and
Zhen Xia Lian Theoretical study of mechanism of
cycloaddition reaction between
dichloro-germylene carbene (Cl$_2$ Ge
C:) and aldehyde . . . . . . . . . . . . 1055--1063
Ruifa Jin and
Hongzheng Bao A DFT study on the radical scavenging
activity of hydroxyanthraquinone
derivatives in rhubarb . . . . . . . . . 1064--1071
Qingzhong Li and
Lixia Jiang and
Xilin Wang and
Wenzuo Li and
Jianbo Cheng and
Jiazhong Sun Ab initio study of the structure,
cooperativity, and vibrational
properties in the mixed hydrogen-bonded
trimers of hydrogen isocyanide and water 1072--1080
Zhengcheng Wen and
Zhihua Wang and
Jiangrong Xu and
Junhu Zhou and
Kefa Cen Quantum chemistry study on the mechanism
of the reaction between ozone and
2,3,7,8-TCDD . . . . . . . . . . . . . . 1081--1091
M. S. Sulatha and
U. Natarajan Ab initio calculations of the geometry
and polarizabilities of bisphenyls
having aliphatic substituents . . . . . 1092--1100
N. Radhakrishnan and
A. John Peter Effect of magnetic field on diamagnetic
susceptibility of two interacting
electrons in a quantum dot . . . . . . . 1101--1107
L. M. Burileanu and
E. C. Niculescu Laser field dependence of intersubband
transition in inverse V-shaped quantum
wells . . . . . . . . . . . . . . . . . 1108--1114
Yan Liu and
Hongchen Du and
Guixiang Wang and
Xuedong Gong and
Lianjun Wang and
Heming Xiao Theoretical investigation of solvent
effects on tautomeric equilibrium of
2-diazo-4,6-dinitrophenol . . . . . . . 1115--1126
B. Silvi and
L. A. Eriksson Introduction . . . . . . . . . . . . . . 1127--1127
Anonymous List of participants . . . . . . . . . . 1128--1130
Pavlína Ko\vsinová and
Florent Di Meo and
El Hassane Anouar and
Jean-Luc Duroux and
Patrick Trouillas H-atom acceptor capacity of free
radicals used in antioxidant
measurements . . . . . . . . . . . . . . 1131--1142
Patrick Trouillas and
Jacqueline Berg\`es and
Chantal Houée-Lévin Toward understanding the protein
oxidation processes: $\cdot$OH addition
on tyrosine, phenylalanine, or
methionine? . . . . . . . . . . . . . . 1143--1151
Tiziana Marino and
Nino Russo and
Marirosa Toscano Interaction of the Mn$^{2+}$, Co$^{2+}$,
Ni$^{2+}$, and Zn$^{2+}$ with prion
protein HGGGW pentapeptide model . . . . 1152--1162
M. Lattelais and
O. Risset and
J. Pilme and
F. Pauzat and
Y. Ellinger and
F. Sirotti and
M. Silly and
Ph. Parent and
C. Laffon The survival of glycine in interstellar
ices: a coupled investigation using
NEXAFS experiments and theoretical
calculations . . . . . . . . . . . . . . 1163--1171
Thomas Mavromoustakos and
Petros Chatzigeorgiou and
Catherine Koukoulitsa and
Serdar Durdagi Partial interdigitation of lipid
bilayers . . . . . . . . . . . . . . . . 1172--1183
Klefah A. K. Musa and
Viraja R. Palwai and
Leif A. Eriksson New nonsteroidal anti-inflammatory
molecules with reduced photodegradation
side effects and enhanced COX-2
selectivity . . . . . . . . . . . . . . 1184--1195
Tiago Rodrigues and
Daniel J. V. A. Dos Santos and
Rui Moreira and
Francisca Lopes and
Rita C. Guedes A quantum mechanical study of novel
potential inhibitors of cytochrome
bc$_1$ as antimalarial compounds . . . . 1196--1207
N. M. F. S. A. Cerqueira and
J. Ribeiro and
P. A. Fernandes and
M. J. Ramos vsLab --- an implementation for virtual
high-throughput screening using AutoDock
and VMD . . . . . . . . . . . . . . . . 1208--1212
Beno\^\it de Courcy and
Jean-Pierre Dognon and
Carine Clavaguéra and
Nohad Gresh and
Jean-Philip Piquemal Interactions within the alcohol
dehydrogenase Zn(II)-metalloenzyme
active site: Interplay between
subvalence, electron
correlation/dispersion, and charge
transfer/induction effects . . . . . . . 1213--1221
Dan A. Lerner and
Dorothée Berthomieu and
Elaine R. Maia Modeling of the conformational
flexibility and E /Z isomerism of
thiazoximic acid and cefotaxime . . . . 1222--1238
Gilles Ohanessian and
Delphine Picot and
Gilles Frison Reactivity of polynuclear zinc-thiolate
sites . . . . . . . . . . . . . . . . . 1239--1247
Kaline Coutinho and
Benedito J. Costa Cabral and
Rogério Custodio Introduction . . . . . . . . . . . . . . 1249--1250
Anonymous Brief Curriculum Vitae [Sylvio Canuto] 1251--1251
André A. S. T. Ribeiro and
Ricardo B. de Alencastro Solvent effects in Spectroscopy and
Reactivity of Molecular Liquids:
Contributions from Sylvio Canuto . . . . 1252--1255
Roberto Rivelino Theoretical studies on hydrogen bonding
interactions: From small clusters to the
liquid phase . . . . . . . . . . . . . . 1256--1269
V. Manzoni and
M. L. Lyra and
B. S. Cavada and
N. Saker Neto and
V. N. Freire Density functional theory study of the
electronic properties of
naphthofuranquinone compounds with
antitrypanocidal activity . . . . . . . 1270--1279
Roberta P. Dias and
Mauro S. L. Prates Jr. and
Wagner B. De Almeida and
Willian R. Rocha DFT study of the ligand effects on the
regioselectivity of the insertion
reaction of olefins in the complexes
[HRh(CO)$_2$(PR$_3$)(L)] (R $=$ H, F,
Et, Ph, OEt, OPh, and L = propene,
styrene) . . . . . . . . . . . . . . . . 1280--1292
Massimiliano Aschi and
Romina Zappacosta and
Paolo De Maria and
Gabriella Siani and
Antonella Fontana and
Andrea Amadei Entropy--energy balance in base
catalyzed keto-enol interconversion: a
joint theoretical and experimental
investigation . . . . . . . . . . . . . 1293--1305
Antonio Carlos Borin and
João Paulo Gobbo Electronic structure and chemical
bonding in the ground and low-lying
electronic states of Ta$_2$ . . . . . . 1306--1315
Alessandra S. Kiametis and
Thiago A. M. Matheus and
A. L. A. Fonseca and
Geraldo Magela E. Silva and
Ricardo Gargano H$_2$$^+$ dynamical properties in the
electronic states $7 j \sigma$, $8 j
\sigma$, $8 k \sigma$, $7 i \pi$, and $8
j p$ . . . . . . . . . . . . . . . . . . 1316--1320
Erkki J. Brändas Gödelian structures and self-organization
in biological systems . . . . . . . . . 1321--1332
P. K. Debnath and
Barnali Chakrabarti and
Tapan Kumar Das Beyond mean-field effects in attractive
Bose--Einstein condensate . . . . . . . 1333--1338
Érica T. Prates and
Paulo C. T. Souza and
Mónica Pickholz and
Munir S. Skaf CHARMM-based parameterization of neutral
articaine---A widely used local
anesthetic . . . . . . . . . . . . . . . 1339--1345
Anders Hansson and
Paulo C. T. Souza and
Rodrigo L. Silveira and
Leandro Martínez and
Munir S. Skaf CHARMM force field parameterization of
rosiglitazone . . . . . . . . . . . . . 1346--1354
Alexandre R. F. Carvalho and
Joana Oliveira and
Victor de Freitas and
Nuno Mateus and
André Melo On the contribution of intramolecular
kinetics properties of an important
rotamer of vinylpyranoanthocyanin-phenol
pigment (portisin) . . . . . . . . . . . 1355--1360
D. L. Nascimento and
A. L. A. Fonseca A $2$D spinless version of Dirac's
equation written in a noninertial frame
of reference . . . . . . . . . . . . . . 1361--1369
Syed Tarique Moin and
Andreas B. Pribil and
Len Herald V. Lim and
Thomas S. Hofer and
Bernhard R. Randolf and
Bernd M. Rode Carbon dioxide in aqueous
environment---A quantum mechanical
charge field molecular dynamics study 1370--1378
José E. Padilha and
Renato B. Pontes and
Antônio J. R. Da Silva and
Adalberto Fazzio IxV curves of boron and nitrogen doping
zigzag graphene nanoribbons . . . . . . 1379--1386
NatháLia B. de Lima and
Victor H. Rusu and
Mozart N. Ramos Hydrogen bonds between phthalimide and
hydrogen fluoride: a theoretical study 1387--1394
Guilherme Dos Santos Rodrigues and
Ivan da Silva Cunha and
Guilherme Gomes Silva and
Antonio Luiz Oliveira de Noronha and
Heitor Avelino de Abreu and
Hélio Anderson Duarte DFT study of vanadyl (IV) complexes with
low molecular mass ligands: Picolinate,
oxalate, malonate, and maltolate . . . . 1395--1402
Thomas J. Müller and
Florian Müller-Plathe Heat transport through a biological
membrane---An asymmetric property?
Technical issues of nonequilibrium
molecular dynamics methods . . . . . . . 1403--1418
Jesus Centeno and
Patricio Fuentealba Big bang methodology applied to atomic
clusters . . . . . . . . . . . . . . . . 1419--1435
Daniela Nadvorny and
João Bosco P. Da Silva Hydrogen bond complexes of hydantoin: a
theoretical study . . . . . . . . . . . 1436--1443
Tatiana F. Moraes and
Itamar Borges Jr Nuclear Fukui functions and the deformed
atoms in molecules representation of the
electron density: Application to
gas-Phase RDX
(hexahydro-1,3,5-trinitro-1,3,5-
triazine) electronic structure and
decomposition . . . . . . . . . . . . . 1444--1452
Marcos Herrerias de Oliveira and
Harley Paiva Martins Filho and
Joaquim Delphino Da Motta Neto Ab initio multireference singles and
doubles configuration interaction study
of the low-energy states of iron
mononitride . . . . . . . . . . . . . . 1453--1457
A. Delfino and
V. S. Timóteo and
T. Frederico and
Lauro Tomio and
C. E. Cordeiro Dimensional compactification and
two-particle binding . . . . . . . . . . 1458--1465
A. Ferreira Da Silva Impurity cluster effects in high- and
low-doping semiconductor materials . . . 1466--1471
Pedro J. Silva and
Maria João Ramos Computational insights into the
photochemical step of the reaction
catalyzed by protochlorophylide
oxidoreductase . . . . . . . . . . . . . 1472--1479
Shinji Hamada and
Hideo Sekino Time-dependent solution of molecular
quantum systems using multiwavelet . . . 1480--1492
Josée R. Mohallem and
Leonardo G. Diniz Isotopic dipole moments in water
clusters . . . . . . . . . . . . . . . . 1493--1497
Natércia F. Brás and
Luís Cruz and
Pedro A. Fernandes and
Victor De Freitas and
Maria João Ramos Conformational study of two
diasteroisomers of vinylcatechin dimers
in a methanol solution . . . . . . . . . 1498--1510
K\kestutis Aidas and
Kurt V. Mikkelsen and
Benedetta Mennucci and
Jacob Kongsted Fluorescence and phosphorescence of
acetone in neat liquid and aqueous
solution studied by QM/MM and PCM
approaches . . . . . . . . . . . . . . . 1511--1520
Natarajan Arul Murugan and
Zilvinas Rinkevicius and
Hans Ågren Modeling solvatochromism of Nile red in
water . . . . . . . . . . . . . . . . . 1521--1530
Adélia J. A. Aquino and
Daniel Tunega and
Gabriele E. Schaumann and
Georg Haberhauer and
Martin H. Gerzabek and
Hans Lischka The functionality of cation bridges for
binding polar groups in soil aggregates 1531--1542
Marilia Martins-Costa and
Josep M. Anglada and
Manuel F. Ruiz-López Structure, stability, and dynamics of
hydrogen polyoxides . . . . . . . . . . 1543--1554
Nelson H. Morgon Theoretical study of the anthropogenic
greenhouse gas (SF$_5$CF$_3$) and
analysis of the reaction of SF$_6$ with
CF . . . . . . . . . . . . . . . . . . . 1555--1561
Leonardo T. Ueno and
Valéria O. Kiohara and
Luiz F. A. Ferrão and
Luiz R. Marim and
Orlando Roberto-Neto and
Francisco B. C. Machado Theoretical study of the Ge$_m$Si$_n$
$(m + n = 3)$ clusters . . . . . . . . . 1562--1569
Gloria I. Cárdenas-Jirón and
Mireya Santander-Nelli and
Ramón López and
María Isabel Menéndez Quantitative structure property
relationships to evaluate the
photosensitizing capability in
porphyrins and chlorins . . . . . . . . 1570--1582
Sofiane Nouar Labidi and
Mohammed Benali Kanoun and
Marc De Wergifosse and
Beno\^\it Champagne Theoretical assessment of new molecules
for second-order nonlinear optics . . . 1583--1595
Eudes E. Fileti and
Anselmo E. De Oliveira and
Nelson H. Morgon and
José M. Riveros Gas-phase acylium ion transfer reactions
mediated by a proton shuttle mechanism 1596--1606
Thaciana Malaspina and
Eudes Eterno Fileti and
Erick Leite Bastos Effect of solute flexibility and
polarization on the solvatochromic shift
of a brominated merocyanine dye in
water: a sequential MD/QM study . . . . 1607--1615
G. Colherinhas and
T. L. Fonseca and
H. C. Georg and
M. A. Castro Isomerization effects on chemical shifts
and spin-spin coupling constants of
polyacetylene chains: A GIAO-DFT study 1616--1625
Renaldo T. Moura, Jr. and
Oscar L. Malta and
Ricardo L. Longo The chemical bond overlap plasmon as a
tool for quantifying covalency in solid
state materials and its applications to
spectroscopy . . . . . . . . . . . . . . 1626--1638
Christopher P. Nold and
John D. Head Theoretical exploration of hydrogen loss
from AlH$_3$ and Al$_2$H$_6$ . . . . . . 1639--1645
A. Palma and
M. Villa and
L. Sandoval On the time-dependent solutions of the
Schrödinger equation. I. The linear
time-dependent potential . . . . . . . . 1646--1650
A. Lombardi and
F. Palazzetti and
G. S. Maciel and
V. Aquilanti and
M. B. Sevryuk Simulation of oriented collision
dynamics of simple chiral molecules . . 1651--1658
Pilarisetty Tarakeshwar and
Daniel Finkelstein-Shapiro and
Tijana Rajh and
Vladimiro Mujica Quantum confinement effects on the
surface enhanced Raman spectra of hybrid
systems molecule-TiO$_2$ nanoparticles 1659--1670
Leandro C. Santos and
M. Graças R. Martins and
J. David M. Vianna Analytical solutions for Yukawa
potential applied to atomic systems
embedded in Debye plasmas . . . . . . . 1671--1679
D. H. Ziella and
M. C. Caputo and
P. F. Provasi Study of geometries and electronic
properties of AgSi$_n$ clusters using
DFT/TB . . . . . . . . . . . . . . . . . 1680--1693
Antonio G. S. De Oliveira-Filho and
Tiago V. Alves and
Vladir W. Ribas and
Luiz F. A. Ferrão and
Orlando Roberto-Neto and
Francisco B. C. Machado and
Fernando R. Ornellas A CASSCF/MRCI study of the low-lying
electronic states of the BeS molecule 1694--1700
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Delocalization of Dyson orbitals in
F$^-$(H$_2$O) and Cl$^-$(H$_2$O) . . . . 1701--1708
Bruna C. M. Maciel and
Puspitapallab Chaudhuri An ab initio quantum chemical
characterization of structure and
vibrational spectra of anthranilic acid 1709--1718
Mirco Ragni and
Frederico V. Prudente and
Ana C. P. Bitencourt and
Patricia R. P. Barreto Analysis of vibrational modes of the
P$_4$ molecule through hyperspherical
variants of the local orthogonal
coordinates: The limit of dissociation
in dimers . . . . . . . . . . . . . . . 1719--1733
Ricardo O. Freire and
Alfredo M. Simas The lanthanide contraction within the
sparkle model . . . . . . . . . . . . . 1734--1739
Marianne Sloth Madsen and
Allan Gross and
Kurt V. Mikkelsen Determining molecule--particle reaction
parameters . . . . . . . . . . . . . . . 1740--1747
Hideaki Takahashi and
Yuichi Iwata and
Ryohei Kishi and
Masayoshi Nakano The QM/MM-ER studies for the origin of
the antioxidative properties of MCI-186
in aqueous solutions . . . . . . . . . . 1748--1762
Marcel Swart and
Piet Th. Van Duijnen Atomic radii in molecules for use in a
polarizable force field . . . . . . . . 1763--1772
Esteban Clavero and
Juliana Palma Direct mixed-quantum/classical
computations of $k({T})$. An analysis of
the use of different coordinate systems 1773--1783
Munusamy Elango and
Glauciete S. Maciel and
Andrea Lombardi and
Simonetta Cavalli and
Vincenzo Aquilanti Quantum chemical and dynamical
approaches to intra and intermolecular
kinetics: The C$_n$H$_{2n}$O $(n = 1, 2,
3)$ molecules . . . . . . . . . . . . . 1784--1791
Eugene S. Kryachko Stability and protonation of
multielectron systems: The concept of
proton affinity. I. Vague limits . . . . 1792--1807
E. V. Ludeña and
L. Echevarría and
J. M. Ugalde and
X. Lopez and
A. Corella-Madueño Model for a biexciton in a lateral
quantum dot based on exact solutions for
the Hookean H$_2$ molecule. I.
Theoretical aspects . . . . . . . . . . 1808--1818
Jayanta K. Saha and
S. Bhattacharyya and
T. K. Mukherjee and
P. K. Mukherjee $^1$S$^e$ resonance states of two
electron atoms by stabilization method 1819--1823
Cristiane Ferreira and
Hugo F. M. C. Martiniano and
Benedito J. Costa Cabral and
Vincenzo Aquilanti Electronic excitation and ionization of
hydrogen peroxide--water clusters:
Comparison with water clusters . . . . . 1824--1835
N. V. De Castro Faria and
M. M. Sant'Anna and
C. Carvalho and
Ginette Jalbert and
L. F. S. Coelho and
B. F. Magnani and
F. Zappa Negative ions and their behavior in
collisions . . . . . . . . . . . . . . . 1836--1842
Martina Kieninger and
Oscar N. Ventura Calculations of the infrared and Raman
spectra of simple thiols and
thiol--water complexes . . . . . . . . . 1843--1857
Min-Hsien Liu and
Ken-Fa Cheng and
Cheng Chen and
Yaw-Sun Hong Computational study of FOX-7 synthesis
in a solvated reaction system . . . . . 1859--1869
Lie-Hui Zhang and
Xiao-Ping Li and
Chun-Sheng Jia Approximate solutions of the Schrödinger
equation with the generalized Morse
potential model including the
centrifugal term . . . . . . . . . . . . 1870--1878
Enrique Julio Vasini and
María Virginia Mirífico and
José Alberto Caram On experimental versus theoretically
calculated properties of thiadiazole
derivatives . . . . . . . . . . . . . . 1879--1884
Mohamad Toutounji A new approach to the exact and
approximate anharmonic vibrational
partition function of diatomic and
polyatomic molecules utilizing Morse and
Rosen--Morse oscillators . . . . . . . . 1885--1892
Dolly Vijay and
Hidehiro Sakurai and
G. Narahari Sastry The impact of basis set superposition
error on the structure of $\pi$ $\pi$
dimers . . . . . . . . . . . . . . . . . 1893--1901
David Fuks and
Dina Shapiro and
Arnold Kiv and
Vyacheslav Golovanov and
Chung-Chiun Liu Ab initio calculations of surface
electronic states in indium oxide . . . 1902--1906
Zhijuan Xu and
Lixin Zhou A DFT study of a novel oxime anticancer
trans platinum complex: Monofunctional
and bifunctional binding to purine bases 1907--1920
M. Belén Ruiz and
Miguel Rojas and
Guillermo Chicón and
Peter Otto Configuration interaction calculations
on the $^2$P ground state of boron atom
and C$^+$ using Slater orbitals . . . . 1921--1930
Dulal C. Ghosh and
Nazmul Islam A quest for the algorithm for evaluating
the molecular hardness . . . . . . . . . 1931--1941
Dulal C. Ghosh and
Nazmul Islam Determination of some descriptors of the
real world working on the fundamental
identity of the basic concept and the
origin of the electronegativity and the
global hardness of atoms, part 1:
Evaluation of internuclear bond distance
of some heteronuclear diatomics . . . . 1942--1949
S. Dhatt and
K. Bhattacharyya A perturbation theory without energy
corrections . . . . . . . . . . . . . . 1950--1960
Dulal C. Ghosh and
Nazmul Islam Whether there is a hardness equalization
principle analogous to the
electronegativity equalization principle
--- a quest . . . . . . . . . . . . . . 1961--1969
Payam Nasertayoob and
Mohammad Goli and
Shant Shahbazian Toward a regional quantum description of
the positronic systems: Primary
considerations . . . . . . . . . . . . . 1970--1981
Mohammad Goli and
Shant Shahbazian The quantum theory of atoms in
positronic molecules: a case study on
diatomic species . . . . . . . . . . . . 1982--1998
Farnaz Heidar Zadeh and
Shant Shahbazian The quantum theory of atoms in
positronic molecules: The subsystem
variational procedure . . . . . . . . . 1999--2013
Vijayanand Kalamse and
Nitin Wadnerkar and
Ajay Chaudhari Theoretical study of third-row
transition metal monofluorides . . . . . 2014--2020
Yong-Cheng Wang and
Hui-Wen Liu and
Zhi-Yuan Geng and
Ling-Ling Lv and
Yu-Bing Si and
Qing-Yun Wang and
Qiang Wang and
Dan-Dan Cui Theoretical study of the reactions of
lanthanide ions (Ce$^+$, Pr$^+$) with
CO$_2$ in the gas phase . . . . . . . . 2021--2030
Nan Lu and
Dezhan Chen and
Guiqiu Zhang and
Qingjian Liu Theoretical investigation on
enantioselective Biginelli reaction
catalyzed by natural tartaric acid . . . 2031--2038
Shizhen Mi and
Dezhan Chen and
Nan Lu DFT study of the structure and property
of small organic hole-transporting
molecules . . . . . . . . . . . . . . . 2039--2044
Olga Zakharieva and
Alena Kremleva and
Sven Krüger and
Notker Rösch Uranyl complexation by monodentate
nitrogen donor ligands. A relativistic
density functional study . . . . . . . . 2045--2053
O. Olvera-Neria and
V. Bertin and
E. Poulain The nitric oxide adsorption on gold
neutral, cation, and anion atoms: a
comparative ab initio MRCI--MRPT2
studies . . . . . . . . . . . . . . . . 2054--2063
Mahadevappa Naganathappa and
Ajay Chaudhari Spectroscopic characterization of
aminoacetonitrile, its ions and
protonated aminoacetonitrile using
quantum chemical methods . . . . . . . . 2064--2071
Sture Nordholm and
William Eek Ergodicity and rapid electron
delocalization --- The dynamical
mechanism of atomic reactivity and
covalent bonding . . . . . . . . . . . . 2072--2088
Shanshan Tang and
Jingping Zhang First principles investigation on the
key factors of broad absorption spectra
and electronic properties for
oligothiophene and its derivatives for
solar cells . . . . . . . . . . . . . . 2089--2098
Wei Li and
Feng Yang and
Zhengdong Wang Structure and optical spectra of
bis(pyrrol-2-ylmethyleneamine)
complexes: A DFT and TDDFT study of the
self-assembly complexes of
bis(pyrrol-2-ylmethyleneamine) ligands
linked by alkyl spacers with Cu(II) . . 2099--2108
Xiudan Song and
Yongfang Zhao and
Pingxia Zhang and
Guohua Zhang Theoretical study on structures and
vibrational spectra of M$^+$(H$_2$O)Ar
(M $=$ Cu, Ag, Au) . . . . . . . . . . . 2109--2116
Ying-Yu Niu and
Rong Wang and
Ming-Hui Qiu and
Jun-Ling Xiu Multiphoton association reaction He +
H$^+$ $\rightarrow$ HeH$^+$ steered by
ultra-short laser pulse . . . . . . . . 2117--2122
Hasan Tanak and
Ay\csen A\ugar and
Metin Yavuz Combined experimental and computational
modeling studies on
4-[(2-hydroxy-3-methylbenzylidene)
amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one 2123--2136
Renan Borsoi Campos and
Fernando Wypych and
Harley Paiva Martins Filho Theoretical estimates of the IR spectrum
of formamide intercalated into kaolinite 2137--2148
Rezan Erdogan and
Isik Onal An ONIOM and DFT study of water and
ammonia adsorption on anatase TiO$_2$
(001) cluster . . . . . . . . . . . . . 2149--2159
P. K. Shukla and
N. Kumar and
P. C. Mishra Hydrogen atom abstraction reactions of
the sugar moiety of
2$^\prime$-deoxyguanosine with an OH
radical: a quantum chemical study . . . 2160--2169
De-Heng Shi and
Hui Liu and
Jin-Ping Zhang and
Jin-Feng Sun and
Yu-Fang Liu and
Zun-Lue Zhu Spectroscopic investigations on
BH$^+$(X$^2\Sigma^+$) ion using MRCI
method and correlation-consistent
sextuple basis set augmented with
diffuse functions . . . . . . . . . . . 2171--2179
Lulu Huang and
Lou Massa Kernel energy method applied to an
energetic nitrate ester . . . . . . . . 2180--2186
Jing-Bo Wang and
Jian-Yi Ma and
Xiang-Yuan Li Molecular orientations at interfaces by
extended polarizable continuum model . . 2187--2195
Anatoliy V. Luzanov Quantum fidelity for analyzing atoms and
fragments in molecule: Application to
similarity, chirality, and aromaticity 2196--2220
James D. Talman Multipole expansions of orbital products
about an intermediate center . . . . . . 2221--2227
Zubeyir Cinkir Generalized Foster's identities . . . . 2228--2233
Qi Qi and
Yongquan Ha and
Yueming Sun Structural and solvent effects on the
spectroscopic properties of 1,
8-naphthalimide derivatives: a density
functional study . . . . . . . . . . . . 2234--2241
Henk M. Buck A model investigation of ab initio
geometries for identity and nonidentity
substitution with three-center four- and
three-electron transition states . . . . 2242--2250
H. Hirate and
H. Sawai and
H. Yukawa and
M. Morinaga Role of O H bonding in catalytic
activity of Nb$_2$ O$_5$ during the
course of dehydrogenation of MgH$_2$ . . 2251--2257
Bao-Zhu Yang and
Xin Zhou and
Tao Liu and
Fu-Quan Bai and
Hong-Xing Zhang Ab initio and DFT study of the
electronic structures and spectroscopic
properties of pyrene ligands and their
cyclometalated complexes . . . . . . . . 2258--2267
Pranab Sarkar and
Basir Ahamed The Fourier grid Hamiltonian method for
calculating vibrational energy levels of
triatomic molecules . . . . . . . . . . 2268--2274
Siriporn Jungsuttiwong and
Jarun Lomratsiri and
Jumras Limtrakul Characterization of acidity in [B],
[Al], and [Ga] isomorphously substituted
ZSM-5: Embedded DFT/UFF approach . . . . 2275--2282
P. Sánchez-Moreno and
J. J. Omiste and
J. S. Dehesa Entropic functionals of Laguerre
polynomials and complexity properties of
the half-line Coulomb potential . . . . 2283--2294
Yafei Dai and
Sugata Chowdhury and
Estela Blaisten-Barojas Density functional theory study of the
structure and energetics of negatively
charged oligopyrroles . . . . . . . . . 2295--2305
Xiu Hui Lu and
Xin Che and
Jun Feng Han and
Le Yi Shi and
Zhen Xia Lian Theoretical study of mechanism of
extraction reaction between silylene
carbene and its derivatives and ethylene
oxide . . . . . . . . . . . . . . . . . 2306--2310
Huisheng Huang and
Tonglai Zhang and
Jianguo Zhang and
Liqiong Wang A screened hybrid density functional
study on energetic complexes: Metal
carbohydrazide nitrates . . . . . . . . 2311--2316
Anbarasan Kalaiselvan and
Kaliappan Muthukumar and
Dhurairajan Senthilnathan and
Pascale Maldivi and
Ponnambalam Venuvanalingam Half rotations leading to retention of
stereochemistry in epoxide ring opening
by selenocyanate ion: Insights from DFT
modeling . . . . . . . . . . . . . . . . 2317--2323
Vikas Attosecond quantum fluid dynamics of
H$_2$ molecule in a strong
time-dependent magnetic field . . . . . 2324--2331
Peng Lian and
Wei-Peng Lai and
Bo-Zhou Wang and
Zhong-Xue Ge and
Yong-Qiang Xue A density functional theory study on
diazotization and nitration of
3,5-diamino-1,2,4-triazole . . . . . . . 2332--2339
Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and
Hitoshi Nejo and
Hiroshi Mizuseki and
Yoshiyuki Kawazoe Electronic structures and spectra of
symmetric meso-substituted porphyrin:
DFT and TDDFT--PCM investigations . . . 2340--2351
Junming Lu and
Bo Zhang and
Qingming Deng and
Jinan Wang and
Yunxiang Lu and
Weiliang Zhu The nature and magnitude of specific
halogen bonds between
iodo-perfluorobenzene and heterocyclic
systems . . . . . . . . . . . . . . . . 2352--2358
Ning Ding and
Shi-Guo Zhang Gas-phase reaction mechanism of Pd$^+$
with CH$_3$ CHO: a density functional
theoretical study . . . . . . . . . . . 2359--2365
Yue-Jie Ai and
Gang-Long Cui and
Qiu Fang and
Wei-Hai Fang and
Yi Luo Exploring concerted effects of base
pairing and stacking on the
excited-state nature of DNA
oligonucleotides by DFT and TD--DFT
studies . . . . . . . . . . . . . . . . 2366--2377
Slawomir Berski and
Zdzislaw Latajka A mechanism of the 1,3-dipolar
cycloaddition between the hydrogen
nitryl HNO$_2$ and acetylene HCCH: The
electron localization function study on
evolution of the chemical bonds . . . . 2378--2389
A. Grassi A relationship between atomic
correlation energy of neutral atoms and
generalized entropy . . . . . . . . . . 2390--2397
Aleksander P. Mazurek and
Nina Sadlej-Sosnowska Is fullerene C$_{60}$ large enough to
host an aromatic molecule? . . . . . . . 2398--2405
Yin-Feng Wang and
Yi Wang and
Zhi-Ru Li and
Zhuo Li and
Hong-Liang Xu and
Chia-Chung Sun The lithium-orientation effect on the
hyperpolarizability in the short
zigzag-edged monolithiated aza-Möbius
graphene ribbon $[2,7]$ isomers . . . . 2406--2415
Lu-Jie Cao and
Hong-Qi Ai and
Li-Ming Zheng and
Su-Na Wang and
Mei-Juan Zhou and
Ji-Feng Liu and
Chong Zhang Theoretical study on the interaction of
neutral and charged Ti$_n$ $(n = 1{\rm
--}7)$ clusters with one oxygen molecule 2416--2427
Shuang Zhao and
Yunlai Ren and
Yunli Ren and
Jianji Wang and
Weiping Yin Density functional study of Ag$_n$ Pd
and Ag$_n$ PdH clusters . . . . . . . . 2428--2435
Arvids Stashans and
Gaston Chamba A new insight on the role of Mg in
calcite . . . . . . . . . . . . . . . . 2436--2443
A. S. Shalabi and
S. Abdel Aal and
W. S. Abdel Halim and
M. S. Ghonaim Spin quenching of transition metals
deposited on MgO insulator and CdO
semiconductor density functional
calculations . . . . . . . . . . . . . . 2444--2453
Jun-Hua Zheng and
Hong-Wei Tan and
Guang-Ju Chen Theoretical study on the mechanism of
the DNA repair protein Fpg . . . . . . . 2454--2463
Goncagül Serdaro\uglu A DFT study of determination of the
reactive sites of the acetylcholine and
its agonists: In the gas phase and
dielectric medium . . . . . . . . . . . 2464--2475
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 2477--2477
A. V. Nikolaev Expansion of the $\pi$-molecular
orbitals of the C$_{60}$ fullerene in
spherical harmonics . . . . . . . . . . 2478--2481
L. V. Yakushevich DNA structure and dynamics: Potential of
interactions between two complementary
DNA bases . . . . . . . . . . . . . . . 2482--2489
Andrei L. Tchougréeff and
Richard Dronskowski Crystal and electronic structure of the
room temperature organometallic
ferrimagnet V(TCNE)$_2$. Analysis of
numerical DoS and magnetic properties as
related to orbital and spin-Hamiltonian
models . . . . . . . . . . . . . . . . . 2490--2509
Vladimir I. Pupyshev Electronic states of hydrogen atom in
tetrahedral and similar polyhedral
cavities . . . . . . . . . . . . . . . . 2510--2518
Nadezhda M. Vitkovskaya and
Elena Yu. Larionova and
Vladimir B. Kobychev and
Natalia V. Kaempf and
Boris A. Trofimov Methanol vinylation mechanism in the
KOH/DMSO/CH$_3$ OH/C$_2$ H$_2$ system 2519--2524
Olga Makshakova and
Denis Chachkov and
Elena Ermakova Geometry and vibrational frequencies of
the helical polypeptide complexes with
ligand molecules . . . . . . . . . . . . 2525--2539
Irina Smailovna Irgibaeva and
Nikolay Barashkov and
Anuar Aldongarov and
Artur Mantel and
Irina Barashkova Modeling of plastic scintillation
composition of poly(methyl
methacrylate)--naphthalene--POPOP . . . 2540--2544
Alexander V. Mitin Lagrange-type iterative methods for
calculation of extreme eigenvalues of
generalized eigenvalue problem with
large symmetric matrices . . . . . . . . 2545--2554
Alexander V. Mitin Effect of amino acid polarization in
force field biomolecular calculations 2555--2559
Alexander V. Mitin Ab initio calculations of weakly bonded
He$_2$ and Be$_2$ molecules by MRCI
method with pseudo-natural molecular
orbitals . . . . . . . . . . . . . . . . 2560--2567
V. D. Ignatiev How to solve the problem of dynamical
correlation of electrons in the ground
state helium atom? . . . . . . . . . . . 2568--2574
A. A. Ysupova and
A. G. Shamov and
R. T. Ahmetova and
V. A. Pervushin and
A. I. Hatsrinov Titanium tetrachloride as electrophilic
activator in the technology of inorganic
polysulfides . . . . . . . . . . . . . . 2575--2578
Serge N. Zagoulaev Magnetic neutron scattering anti-Bragg
solution . . . . . . . . . . . . . . . . 2579--2591
Mikhail Pavlov and
Alexander Ermilov The electronic terms of the
finite-length nanotubes, generated by
edge states: A CASSCF study . . . . . . 2592--2601
I. V. Abarenkov and
M. A. Boyko and
P. V. Sushko Embedding and atomic orbitals
hybridization . . . . . . . . . . . . . 2602--2619
Nicolai Khokhriakov and
Vladimir Kodolov Influence of hydroxyfullerene on the
structure of water . . . . . . . . . . . 2620--2624
Alexei V. Arbuznikov and
Martin Kaupp Advances in local hybrid
exchange-correlation functionals: from
thermochemistry to magnetic-resonance
parameters and hyperpolarizabilities . . 2625--2638
V. N. Solkan and
G. M. Zhidomirov Post-Hartree--Fock (MP2 and MP4) study
on decomposition of nitrous oxide on the
nonframework AlO(+) site in ZSM-5
zeolite . . . . . . . . . . . . . . . . 2639--2648
Alexandra Y. Freidzon and
Alexander A. Bagatur'yants and
Evgeny N. Ushakov and
Sergey P. Gromov and
Michael V. Alfimov Ab initio study of the structure,
spectral, ionochromic, and fluorochromic
properties of benzoazacrown-containing
dyes as potential optical molecular
sensors . . . . . . . . . . . . . . . . 2649--2662
Roman V. Tsyshevsky and
Guzel G. Garifzianova and
Ilia V. Aristov and
Alexander G. Shamov and
Grigorii M. Khrapkovskii Theoretical study of ethene
hydrogenation reaction on Ir$_4$
tetrahedral cluster . . . . . . . . . . 2663--2670
S. P. Dolin and
A. A. Levin and
T. Yu. Mikhailova and
M. V. Solin and
N. V. Zinova Quantum-chemical modeling of squaric
acid ferroelectric behavior . . . . . . 2671--2676
Marina Yu. Balakina and
Olga D. Fominykh The quantum-chemical study of organic
octupolar chromophore
triaminotrinitrobenzene and the dimer:
Topological analysis and nonlinear
optical characteristics . . . . . . . . 2677--2687
Yu. V. Fedoseeva and
L. G. Bulusheva and
A. V. Okotrub and
I. P. Asanov and
S. I. Troyanov and
D. V. Vyalikh Electronic structure of the chlorinated
fullerene C$_{60}$ Cl$_{30}$ studied by
quantum chemical modeling of X-ray
absorption spectra . . . . . . . . . . . 2688--2695
Lyubov G. Bulusheva and
Olga V. Sedelnikova and
Alexander V. Okotrub Substitutional sites of nitrogen atoms
in carbon nanotubes and their influence
on field-emission characteristics . . . 2696--2704
Vladimir Buzko and
Igor Sukhno and
Alexey Polushin and
Denis Kashaev DFT study of ceric subgroup Ln(H$_2$
O)$_9^{3+}$ aqua ions . . . . . . . . . 2705--2711
Zden\vek Slanina and
Filip Uhlík and
Shyi-Long Lee and
Ludwik Adamowicz and
Takeshi Akasaka and
Shigeru Nagase Computed stabilities in metallofullerene
series: Al@C$_{82}$, Sc@C$_{82}$,
Y@C$_{82}$, and La@C$_{82}$ . . . . . . 2712--2718
Vladimir I. Pupyshev Nikolai F. Stepanov: Half-a-century
passion for quantum chemistry . . . . . 2719--2725
Ralph G. Pearson A new property of atom energies . . . . 2727--2731
C. Caetano and
J. L. Reis, Jr. and
J. Amorim and
M. Ruv Lemes and
A. Dal Pino, Jr. Using neural networks to solve nonlinear
differential equations in atomic and
molecular physics . . . . . . . . . . . 2732--2740
Subhankar Sardar and
Amit Kumar Paul and
Rahul Sharma and
Satrajit Adhikari A ``classical'' trajectory driven
nuclear dynamics by a parallelized
quantum-classical approach to a
realistic model Hamiltonian of benzene
radical cation . . . . . . . . . . . . . 2741--2759
Zhibin Du and
Bo Zhou On Randi\'c indices of trees, unicyclic
graphs, and bicyclic graphs . . . . . . 2760--2770
M. Monajjemi and
M. Khosravi and
B. Honarparvar and
F. Mollaamin Substituent and solvent effects on the
structural bioactivity and anticancer
characteristic of catechin as a
bioactive constituent of green tea . . . 2771--2777
Yan-Li Ding and
Ji-Rong Mu and
Chun-Hui Wang and
Zhong-Zhi Yang Insight into Markovnikov
regioselectivity rule via molecular face
and ABEEM-$\sigma \pi$ theory . . . . . 2778--2787
Farnaz Heidarzadeh and
Shant Shahbazian The quantum divided basins: a new class
of quantum subsystems . . . . . . . . . 2788--2801
Dulal C. Ghosh and
Nazmul Islam Determination of some descriptors of the
real world working on the fundamental
identity of the basic concept and the
origin of the electronegativity and the
global hardness of atoms. Part 2:
Computation of the dipole moments of
some heteronuclear diatomics . . . . . . 2802--2810
Dulal C. Ghosh and
Nazmul Islam Charge transfer associated with the
physical process of hardness
equalization and the chemical event of
the molecule formation and the dipole
moments . . . . . . . . . . . . . . . . 2811--2819
S. A. Alexander and
R. L. Coldwell Decay rates of select magnetic
quadrupole transitions in helium . . . . 2820--2824
De-Heng Shi and
Hui Liu and
Xiao-Niu Zhang and
Jin-Feng Sun and
Yu-Fang Liu and
Zun-Lue Zhu MRCI investigations on dissociation
energy and molecular constants of
BCl(X$^1\Sigma^+$) radical . . . . . . . 2825--2834
Jia-Feng Yu and
Xiao Sun and
Ji-Hua Wang A novel $2$D graphical representation of
protein sequence based on individual
amino acid . . . . . . . . . . . . . . . 2835--2843
John A. Olson Atomic term symbols via partitioning
techniques . . . . . . . . . . . . . . . 2844--2850
Dimitri N. Laikov Intrinsic minimal atomic basis
representation of molecular electronic
wavefunctions . . . . . . . . . . . . . 2851--2867
Raluca Pop and
Mihai Medeleanu and
Carol Csunderlik Theoretical considerations on the
hydrolysis of
2-dichloromethylbenzimidazole . . . . . 2868--2873
Nan Lu and
Shizhen Mi and
Dezhan Chen and
Guiqiu Zhang Theoretical investigation on chiral
cinchona alkaloid salts-catalyzed
asymmetric epoxidation of cyclic enones 2874--2881
R. Méndez-Fragoso and
E. Ley-Koo The hydrogen atom in a semi-infinite
space with an elliptical cone boundary 2882--2897
De-Man Han and
Guo-Liang Dai and
Hao Chen and
Yong Wang and
Ai-Guo Zhong and
Cai-Ping Lin and
Dan Chen Theoretical study on the reactions of Nb
and Nb$^+$ with CO$_2$ in gas phase . . 2898--2909
Hong-Yi Fan and
Hong-Chun Yuan and
Jun-hua Chen Calculating electron binding energies
for quadratic fermion Hamiltonian by
virtue of the IEO method . . . . . . . . 2910--2913
Larissa Tunes da Silva and
José Roberto dos Santos Politi and
Ricardo Gargano Theoretical study of tetrahydrofuran:
Comparative investigation of
spectroscopic and structural properties
between gas and liquid phases . . . . . 2914--2921
Ya-Ru Pan and
Yi-Zhen Tang and
Jing-Yu Sun and
Hao Sun and
Rong-Shun Wang The DFT study on mechanisms for NCO with
C$_2$ H$_5$ reaction . . . . . . . . . . 2922--2930
Damanjit Kaur and
Ruchi Kohli Hydrogen bond cooperativity in dimers of
hydroxamic acids . . . . . . . . . . . . 2931--2943
\cSenay Yurdakul and
Serdar Bado\uglu Quantum chemical studies on
prototautomerism of
1H-imidazo[4,5-c]pyridine . . . . . . . 2944--2959
A. Hamdan and
M. Korek Theoretical study with
vibration--rotation and dipole moment
calculations of quartet states of the
CrCl molecule . . . . . . . . . . . . . 2960--2965
Ayrat R. Khamatgalimov and
Valeri I. Kovalenko Electronic structure and stability of
C$_{86}$ fullerene
Isolated-Pentagon-Rule isomers . . . . . 2966--2971
Ajay Chaudhari and
Mahadevappa Naganathappa and
M. N. Shinde and
A. C. Kumbharkhane Theoretical investigation of molecular
interactions in dioxane and water using
hydrogen bonding model and density
functional method . . . . . . . . . . . 2972--2979
Ciann-Dong Yang and
Hung-Jen Weng Electronic quantum motions in hydrogen
molecule ion . . . . . . . . . . . . . . 2980--2999
Safa Bouazza Semiempirical hyperfine structure and ab
initio isotope shift predictions in Zr
II . . . . . . . . . . . . . . . . . . . 3000--3007
A. Nowroozi and
H. Roohi and
M. Poorsargol and
P. Mohammadzadeh Jahani and
H. Hajiabadi and
H. Raissi NH\dottedbondS and SH\dottedbondN
intramolecular hydrogen bond in
$\beta$-thioaminoacrolein: a quantum
chemical study . . . . . . . . . . . . . 3008--3016
Dongling Wu and
Dianzeng Jia Theoretical analysis on the hydrogen
bonding and reactivity that associated
with the proton transfer reaction of
carboxylic acid dimers and their
monosulfur derivatives . . . . . . . . . 3017--3023
Xiu Hui Lu and
Xin Che and
Le Yi Shi and
Jun Feng Han and
Zhen Xia Lian Theoretical study of mechanism of
extraction reaction between germylene
carbene and its derivatives and thiirane 3024--3028
Yue Zhang and
Tianlei Zhang and
Wenliang Wang Direct dynamics study on mechanism and
kinetics of the biradical self-reaction
of HOO . . . . . . . . . . . . . . . . . 3029--3039
A. Nowroozi and
H. Raissi and
H. Hajiabadi and
P. Mohammadzadeh Jahani Reinvestigation of intramolecular
hydrogen bond in malonaldehyde
derivatives: an ab initio, AIM and NBO
study . . . . . . . . . . . . . . . . . 3040--3047
Jun-Xi Liang and
Zhi-Yuan Geng and
Yong-Cheng Wang The gas-phase H-abstraction reactions of
CCl$_3$ H with CX$^1$ X$^{2\cdot-}$
(X$^1$ X$^2$ = HF, HCl, HBr, HI, FF,
ClCl, BrBr, and II), a DFT study . . . . 3048--3056
Mohammad Solimannejad and
Shokofeh Massahi and
Ibon Alkorta Glyoxal oligomers: a computational study 3057--3069
Xiaoyan Li and
Lingpeng Meng and
Yanli Zeng and
Xueying Zhang and
Shijun Zheng Theoretical study on two types of weak
interactions between
methylenecyclopropane and XY (X, Y $=$
H, F, Cl, and Br) . . . . . . . . . . . 3070--3079
Sol M. Mejía and
Juan F. Orrego and
Juan F. Espinal and
Patricio Fuentealba and
Fanor Mondragón Exploration of the (ethanol)$_4$--water
heteropentamers potential energy surface
by simulated annealing and Ab initio
molecular dynamics . . . . . . . . . . . 3080--3096
Mauricio Barrera Study of the orbital hardness and the
Kohn--Sham radius on single monoatomic
anions . . . . . . . . . . . . . . . . . 3097--3111
Namik Özdemiìr and
Biìlge Eren and
Muharrem Diìnçer and
Yunus Bekdemiìr Quantum-chemical, IR, NMR, and X-ray
diffraction studies on
2-(4-chlorophenyl)-1-methyl-1H-benzo[d]imidazole 3112--3124
Mingqiang Huang and
Zhenya Wang and
Liqing Hao and
Weijun Zhang Theoretical investigation on the
mechanism and kinetics of OH radical
with ethylbenzene . . . . . . . . . . . 3125--3134
Vikas Effective potential energy curves of
H$_2$ molecule evolving in a strong
time-dependent magnetic field . . . . . 3135--3150
Ngoc Ha Nguyen and
Minh Cam Le Theoretical study of the interaction
between C$_2$ H$_5$ OH and mordenite
zeolite by periodic density functional
theory method . . . . . . . . . . . . . 3151--3166
Shuhong Xu and
Chunlei Wang and
Yiping Cui Bonding characters of M-Cd$_4$Te$_4$ and
M-Cd$_3$Te$_3$ (M $=$ Cr, Cu, Ag, Al,
Cd, and Zn) clusters . . . . . . . . . . 3167--3173
Hong-Liang Xu and
Fang-Fang Wang and
Wei Chen and
Guang-Tao Yu The complexant shape effect on first
(hyper)polarizability of alkalides
Li$^+$ (NH$_2$ CH$_3$)$_4$ M$^-$ (M $=$
Li, Na, and K) . . . . . . . . . . . . . 3174--3183
Mehdi D. Esrafili and
Javad Beheshtian and
Nasser L. Hadipour Computational study on the
characteristics of the interaction in
linear urea clusters . . . . . . . . . . 3184--3195
Mohammad Solimannejad and
Steve Scheiner Unconventional H-bonds: SH\dottedbondN
interaction . . . . . . . . . . . . . . 3196--3200
Faustino Aguilera Granja and
Reinaldo Pis Diez A density functional study of the
interaction of dihydrogen with Mo$_N$
clusters $(N = 2{\rm }8)$. Adsorption
and dissociation of H$_2$ and cluster
reconstruction after desorption . . . . 3201--3211
Shuo Li and
J. R. Fried and
Jeremy Sauer and
John Colebrook and
Douglas S. Dudis Computational chemistry and molecular
simulations of phosphoric acid . . . . . 3212--3229
Yoichi Yamaguchi Transport properties of
two-dimensionally fused zinc porphyrins
from linear-response approach . . . . . 3230--3238
P. Deepa and
P. Kolandaivel and
K. Senthilkumar Structural properties and the effect of
2,6-diaminoanthraquinone on $G$-tetrad,
non-$G$-tetrads, and mixed tetrads --- a
density functional theory study . . . . 3239--3250
Lou Massa Book Review . . . . . . . . . . . . . . 3251--3251
Milan Randi\'c and
Alexandru T. Balaban Erratum: Ring signatures for benzenoids
with up to seven rings, Part 1:
Catacondensed systems . . . . . . . . . 3252--3253
Mike Robb and
Per Siegbahn and
Roland Lindh Foreword . . . . . . . . . . . . . . . . 3255--3255
Per Siegbahn and
Roland Lindh Björn O. Roos: 1937--2010. Mentor,
colleague, innovator . . . . . . . . . . 3256--3259
Pekka Pyykkö Björn Olof Roos (1937--2010) . . . . . . 3260--3260
Manuela Merchán In remembrance of Dr. Luis Serrano-Andrés 3261--3262
Isaiah Shavitt Perspective: Björn Roos and direct
configuration interaction . . . . . . . 3263--3266
Jeppe Olsen The CASSCF method: a perspective and
commentary . . . . . . . . . . . . . . . 3267--3272
Peter Pulay A perspective on the CASPT2 method . . . 3273--3279
Mark S. Gordon and
Luke Roskop and
Ajitha Devarajan Perspective on ``The restricted active
space self-consistent-field method,
implemented with a split-graph unitary
group approach'' . . . . . . . . . . . . 3280--3283
Luis Serrano-Andrés Organic spectroscopy under Björn O. Roos 3284--3290
K. Pierloot Transition metals compounds: Outstanding
challenges for multiconfigurational
methods . . . . . . . . . . . . . . . . 3291--3301
Laura Gagliardi The study of actinide chemistry with
multiconfigurational quantum chemical
methods . . . . . . . . . . . . . . . . 3302--3306
Jaroslaw J. Szymczak and
Mario Barbatti and
Hans Lischka Influence of the active space on CASSCF
nonadiabatic dynamics simulations . . . 3307--3315
José A. Gámez and
Luis Serrano-andrés and
Manuel Yáñez Two- and three-state conical
intersections in the electron capture
dissociation of disulfides: The
importance of multireference
calculations . . . . . . . . . . . . . . 3316--3323
Natalie Gilka and
Jan Philip Solovej and
Peter R. Taylor Behavior of the Hartree--Fock energy at
short internuclear distances . . . . . . 3324--3328
Valera Veryazov and
Per Åke Malmqvist and
Björn O. Roos How to select active space for
multiconfigurational quantum chemistry? 3329--3338
Federico Melaccio and
Massimo Olivucci and
Roland Lindh and
Nicolas Ferré Unique QM/MM potential energy surface
exploration using microiterations . . . 3339--3346
Cleanthes A. Nicolaides State- and property-specific quantum
chemistry: Basic characteristics, and
sample applications to atomic,
molecular, and metallic ground and
excited states of beryllium . . . . . . 3347--3361
Antonio Carlos Borin and
João Paulo Gobbo Electronic structure of the ground and
low-lying electronic states of MoB and
MoB$^+$ . . . . . . . . . . . . . . . . 3362--3370
Shu-Feng Chen and
Ling Yue and
Ya-Jun Liu and
Roland Lindh Multireference theoretical studies on
the solvent effect of firefly multicolor
bioluminescence . . . . . . . . . . . . 3371--3377
Xiaotong Dou and
Huixian Han and
Gaohong Zhai and
Bingbing Suo Potential energy curves and
interpretation of electronic spectrum of
the yttrium nitride . . . . . . . . . . 3378--3384
Coen De Graaf and
Carmen Sousa On the role of the metal-to-ligand
charge transfer states in the
light-induced spin crossover in
Fe$^{II}$ (bpy)$_3$ . . . . . . . . . . 3385--3393
Daniel Kinzel and
Jesús González-Vázquez and
Leticia González The role of $\pi \sigma^*$ states in the
photochemistry of the chiral
fluoroethylene derivative
(4-methylcyclohexylidene)fluoromethane 3394--3404
Yannick Mercier and
Mar Reguero Comparison of the deactivation mechanism
of 5-fluorouracil with that of its
parent system, uracil: The need of the
use of the MS-CASPT2 method . . . . . . 3405--3415
Gian Luigi Bendazzoli and
Stefano Evangelisti and
Antonio Monari Full-configuration-interaction study of
the metal-insulator transition in a
model system: H$_n$ linear chains n =4,
6,\ldots, 16 . . . . . . . . . . . . . . 3416--3423
Sven Larsson Applications of CASSCF . . . . . . . . . 3424--3430
Remedios González-Luque and
Gloria Olaso-González and
Manuela Merchán and
Pedro B. Coto and
Luis Serrano-Andrés and
Marco Garavelli On the role of the triplet state in the
cis /trans isomerization of rhodopsin:
A CASPT2//CASSCF study of a model
chromophore . . . . . . . . . . . . . . 3431--3437
Martina \vCukovi\vcová and
Jozef Federi\vc and
Ivan \vCernu\vsák Alkali metal borides MeB (Me $=$ Li, Na,
K, Rb, Cs, Fr): CASPT2 calculations . . 3438--3451
José Luis Palacios and
José Miguel Renom Another look at the degree-Kirchhoff
index . . . . . . . . . . . . . . . . . 3453--3455
Nnabuk O. Eddy and
Benedict I. Ita Experimental and theoretical studies on
the inhibition potentials of some
derivatives of cyclopenta-1,3-diene for
the corrosion of mild steel in HCl
solutions . . . . . . . . . . . . . . . 3456--3474
Mohamad Toutounji What happens when translational energy
levels are quantized? . . . . . . . . . 3475--3481
R. Shankar and
P. Kolandaivel and
K. Senthilkumar A theoretical study on decomposition and
rearrangement reaction mechanism of
trichloroacetyl chloride (CCl$_3$ COCl) 3482--3496
Robin P. Sagar and
Humberto G. Laguna and
Nicolais L. Guevara Electron pair density information
measures in atomic systems . . . . . . . 3497--3504
Mehdi Yoosefian and
Heidar Raissi and
Emad Saleh Nadim and
Farzaneh Farzad and
Mustapha Fazli and
Elham Karimzade and
Alireza Nowroozi Substituent effect on structure,
electron density, and intramolecular
hydrogen bonding in nitroso-oxime
methane . . . . . . . . . . . . . . . . 3505--3516
Giorgina Corongiu and
Enrico Clementi Energy and density analysis on the H$_2$
molecule from the united atom to
dissociation: The $\Sigma$, $\Pi$,
$\Delta$, $\varphi$, and $\Gamma$
manifolds . . . . . . . . . . . . . . . 3517--3540
Liguo Kong Extension of the cumulant definition for
low particle number systems . . . . . . 3541--3547
Kazuhide Ichikawa and
Yuji Ikeda and
Ayumu Wagatsuma and
Kouhei Watanabe and
Pawe\l Szarek and
Akitomo Tachibana Theoretical study of hydrogenated
tetrahedral aluminum clusters . . . . . 3548--3555
Nazmul Islam and
Dulal C. Ghosh A new radial dependent electrostatic
algorithm for the evaluation of the
electrophilicity indices of the atoms 3556--3564
Y. Wang and
S. L. Shang and
L. Q. Chen and
Z. K. Liu Magnetic excitation and thermodynamics
of BaFe$_2$ As$_2$ . . . . . . . . . . . 3565--3570
Peng Lian and
Wei-Peng Lai and
Hua-Qiang Cai and
Shaojun Qiu and
Bo-Zhou Wang and
Jian Lv and
Yong-Qiang Xue Theoretical study on the solvent effect
of the nitrosyl cation (NO$^+$)
generating reaction . . . . . . . . . . 3571--3577
Hua Dong and
Bo-Zhen Chen and
Ming-Bao Huang and
Hai-Bo Chang O-loss photodissociation of the OCS$^+$
ion in the low-lying electronic states
studied using multiconfiguration
second-order perturbation theory . . . . 3578--3587
M. G. Marmorino and
Kayleigh Cassella Bounds to electronic expectation values
for atomic and molecular systems . . . . 3588--3596
Neetik Mukherjee and
Ranjit K. Pathak and
Kamal Bhattacharyya Near-exact supersymmetric partner
potentials: Construction and
exploitation . . . . . . . . . . . . . . 3597--3607
Sadegh Salehzadeh and
Yasin Gholiee and
Mehdi Bayat Prediction of microscopic protonation
constants of polybasic molecules via
computational methods: a complete
microequilibrium analysis of spermine 3608--3615
Yad\.Igar Gülseven Sidir and
\.Isa Sidir and
Erol Ta\csal and
Cem\.Il Ö\ugretir A theoretical study on electronic
structure and structure--activity
properties of novel drug precursor
6-acylbenzothiazolon derivatives . . . . 3616--3629
Alexander V. Mitin and
James D. Kubicki and
Kenneth M. Merz, Jr. Electronic structure, chemical bonding,
and oxidation numbers of first-row
transition metals in [MePIm$_2$]
complexes and their cations . . . . . . 3630--3642
Jianyong He and
Zhengwen Long and
Jian Jing and
Jin-Sheng Zhang Theoretical study on the mechanisms of
the nucleophilic substitution reactions
of hydrosulfide ion and halomethanes . . 3643--3653
Ba\csak Ko\csar and
Çi\ugdem Albayrak and
Mustafa Odaba\cso\uglu and
Orhan Büyükgüngör Theoretical and experimental studies on
electronic structure, cocrystallization,
and intramolecular proton transfer of
two tautomers:
(E)-2-[2-(hydroxymethyl)phenylimino]methyl-5-methoxyphenol and (Z)-6-[2-(hydroxymethyl)phenylamino] methylene-3-methoxy-cyclohexa-2, 4-dienone 3654--3663
Xiu Hui Lu and
Ping Ping Xiang and
Zhen Xia Lian and
Yong Qing Li Theoretical study of mechanism of
cycloaddition reaction between
dimethyl-silylene carbene
[(CH$_3$)$_2$Si\doublebondC:] and
formaldehyde . . . . . . . . . . . . . . 3664--3672
Mikhayl F. Budyka and
Ilia V. Oshkin Comparative semiempirical and DFT study
of styrylnaphthalenes and
styrylquinolines and their
photocyclization products . . . . . . . 3673--3680
M. E. Castro and
C. Muñoz-Caro and
A. Niño Analysis of the nitrile and methyl
torsional vibrations of $n$-propyl
cyanide in its S$_0$ electronic state 3681--3694
C. N. Ramachandran and
Eli Ruckenstein Encapsulation of the interstellar
abundant H$_3^+$ in a C$_{60}$ fullerene 3695--3700
Liliana Mammino and
Mwadham M. Kabanda Interplay of intramolecular hydrogen
bonds, OH orientations, and symmetry
factors in the stabilization of
polyhydroxybenzenes . . . . . . . . . . 3701--3716
Hossein Tavakol Kinetic and thermodynamic study of
inter- and intramolecular proton
transfer in $N^\prime$-acetyl
formohydrazide tautomers . . . . . . . . 3717--3724
Yanli Zeng and
Xueying Zhang and
Xiaoyan Li and
Shijun Zheng and
Lingpeng Meng Ab initio and AIM studies on typical
$\pi$-type and pseudo-$\pi$-type halogen
bonds: Comparison with hydrogen bonds 3725--3740
A. David Stephen and
M. Revathi and
S. N. Asthana and
Rajesh B. Pawar and
P. Kumaradhas Probing the weakest bond and the
cleavage of $p$-chlorobenzaldehyde
diperoxide energetic molecule via
quantum chemical calculations and
theoretical charge density analysis . . 3741--3754
Byung Jin Mhin and
Hyun-Il Seo and
Seung-Joon Kim Theoretical investigation on the IR
spectra of four-membered silicon oxide
ring . . . . . . . . . . . . . . . . . . 3755--3760
Shulin Gao and
Wei Wu and
Yirong Mo Steric and electronic effects on the
heterolytic H$_2$-splitting by
phosphine-boranes R$_3$ B/PR$^\prime_3$
(R = C$_6$F$_5$, Ph; R$^\prime$ =
C$_6$H$_2$Me$_3$, t Bu, Ph, C$_6$F$_5$,
Me, H): a computational study . . . . . 3761--3775
V. C. Mota and
P. J. S. B. Caridade and
A. J. C. Varandas Toward the modeling of the NO$_2$
($^2$A$^{\prime\prime}$) manifold . . . 3776--3785
Julong Wu and
Zhicheng Sun and
Xiaojun Li and
Bing Ma and
Maosheng Tian and
Shirong Li Theoretical study on the smallest
endohedral metallofullerenes:
TM@C$_{20}$ (TM $=$ Ce and Gd) . . . . . 3786--3792
N. S. Mosyagin and
A. N. Petrov and
A. V. Titov The effect of the iterative triple and
quadruple cluster amplitudes on the
adiabatic potential curve in the coupled
cluster calculations of the ground
electronic state of the Yb dimer . . . . 3793--3798
Enrico Benassi and
Peter S. Sherin Theoretical study of solvent influence
on the electronic absorption and
emission spectra of kynurenine . . . . . 3799--3804
Zhi-Ming Li and
Quan-Rui Wang A density functional theory study on the
Diels--Alder reactions with vinylallenes
as dienes . . . . . . . . . . . . . . . 3805--3815
Priyadarshi Satpati Possibility of proton passage through
all metal aromatic Al$_4^{2-}$ ring in
HAl$_4^-$ . . . . . . . . . . . . . . . 3816--3820
Abhijit Chatterjee Excited state reactivity index theory
application for small moieties . . . . . 3821--3830
A. Blanca-Romero and
M. Berrondo and
J. F. Rivas-Silva Kondo-like resonance in ZnO:Eu . . . . . 3831--3840
Afshan Mohajeri and
Mojtaba Alipour On the optical, electronic, and
structural properties of zinc sulfide
nanoclusters . . . . . . . . . . . . . . 3841--3850
Maryam Mirzaei and
Mahmoud Mirzaei A computational study of aluminum
phosphide nanotubes . . . . . . . . . . 3851--3855
Qingzhong Li and
Bo Jing and
Zhenbo Liu and
Wenzuo Li and
Jianbo Cheng and
Baoan Gong and
Jiazhong Sun Comparative study of XO\dottedbondClF
and XS\dottedbondClF (X = H, CH$_3$, and
F) halogen-bonded complexes . . . . . . 3856--3863
Andrei V. Zenkov Charge-transfer transitions and optic
spectra of chromites: a model
computation . . . . . . . . . . . . . . 3864--3872
Xiao-Hui Duan and
Jian-Feng Li and
Wen-Jun Zhu Molecular dynamics simulation of ionic
transport on molten Li--KCl interface 3873--3880
Qiang Zhao and
Dacheng Feng and
Youmin Sun and
Jingcheng Hao and
Zhengting Cai Theoretical investigations on the weak
nonbonded CS\dottedbondCH$_2$
interactions: Chalcogen-bonded complexes
with singlet carbene as an electron
donor . . . . . . . . . . . . . . . . . 3881--3887
Afshan Mohajeri and
Mojtaba Alipour Zinc selenide nanoclusters: Static
dipole polarizability and electronic
properties . . . . . . . . . . . . . . . 3888--3896
Y. J. Wang Noncovalent modification of carbon
nanotubes by conjugated polymer: a
theoretical study . . . . . . . . . . . 3897--3903
N. Santhanamoorthi and
K. Senthilkumar and
P. Kolandaivel Long-range charge transfer in
donor-peptide bridge-acceptor model
systems --- a theoretical study . . . . 3904--3914
Zhengguo Huang and
Lei Yu and
Yumei Dai Density functional theory and
topological analysis on the hydrogen
bonding interactions in cysteine-thymine
complexes . . . . . . . . . . . . . . . 3915--3927
Jinhu Wang and
Ke Tang and
Qianqian Hou and
Xueli Cheng and
Yongjun Liu and
Chengbu Liu Theoretical studies on the structural
rearrangement of ligand binding pocket
in human vitamin D receptor . . . . . . 3928--3937
Goncagül Serdaro\uglu DFT and Ab initio computational study on
the reactivity sites of the GABA and its
agonists, such as CACA, TACA, DABA, and
muscimol: In the gas phase and
dielectric media . . . . . . . . . . . . 3938--3948
Claudio Greco and
Piercarlo Fantucci and
Ulf Ryde and
Luca de Gioia Fast generation of broken-symmetry
states in a large system including
multiple iron--sulfur assemblies:
Investigation of QM/MM energies,
clusters charges, and spin populations 3949--3960
Nidhi Vyas and
Animesh K. Ojha Calculation of dissociation constants
and chemical hardness of some
biologically important molecules: a
theoretical study . . . . . . . . . . . 3961--3970
Ying Guo and
Yan-fang Wang and
Sheng-li Zhang A novel way to numerically characterize
DNA sequences and its application . . . 3971--3979
Lihua Dong and
Junyou Shi and
Jinhu Wang and
Yongjun Liu Theoretical studies on the
conformational change of adenosine
kinase induced by inhibitors . . . . . . 3980--3990
Xue Li Book review . . . . . . . . . . . . . . 3991--3991
Zoltán Rolik and
Ágnes Szabados Erratum: Multipartitioning
Mòller--Plesset perturbation theory:
Size-extensivity at third order and
symmetry conservation . . . . . . . . . 3992--3992
Ahmed A. Hasanein and
Samir A. Senior DFT calculations of amine-imine
tautomerism in some pyrimidine
derivatives and their 1:1 and 1:2
complexes with water . . . . . . . . . . 3993--4010
José R. Mora and
Edgar Márquez and
Jesus Lezama and
Tania Córdova and
Gabriel Chuchani The reaction mechanism of the gas-phase
thermal decomposition kinetics of
neopentyl halides: A DFT study . . . . . 4011--4019
Chao Cao and
Yun-wen Chen and
Yuning Wu and
Erik Deumens and
Hai-Ping Cheng OPAL: a multiscale multicenter
simulation package based on MPI-2
protocol . . . . . . . . . . . . . . . . 4020--4029
Zubeyir Cinkir Deletion and contraction identities for
the resistance values and the Kirchhoff
index . . . . . . . . . . . . . . . . . 4030--4041
A. V. Luzanov Spin-free quantum chemistry: What one
can gain from Fock's cyclic symmetry . . 4042--4066
A. Afaq and
Iftikhar Ahmad Classification of partially reflecting
surfaces using photodetached electron
spectrum . . . . . . . . . . . . . . . . 4067--4071
Chia-Chun Chou and
Robert E. Wyatt Applications of automatic
differentiation to the time-dependent
Schrödinger equation . . . . . . . . . . 4072--4079
Jian Wang and
Bao-Hui Xia and
Fu-Quan Bai and
Lei Sun and
Hong-Xing Zhang Theoretical investigation on the
spectroscopic properties of
cyclometallated iridium (III) complexes
and the deprotonation influence on them
in solution . . . . . . . . . . . . . . 4080--4090
Chang-Ik Song and
Young Min Rhee Development of force field parameters
for oxyluciferin on its electronic
ground and excited states . . . . . . . 4091--4105
Sumita Datta and
S. A. Alexander and
R. L. Coldwell Sigma, pi, and delta wavefunction forms
for the hydrogen molecule . . . . . . . 4106--4112
Mihir Roychoudhury and
Rakesh Kumar Srivastav Analysis of pair interaction in a
bipolar mesogen
4-(4-hydroxylbutyloxy)-4$^\prime$-cyano-biphenyl: a comparative study based on semiempirical and DFT methods 4113--4123
Shan Gao Meaning of the wave function . . . . . . 4124--4138
Yusuf Yakar and
Bekir Çakir and
Ayhan Özmen Computation of ionization and various
excited state energies of helium and
helium-like quantum dots . . . . . . . . 4139--4149
Lulu Huang and
Hugo J. Bohorquez and
Chérif F. Matta and
Lou Massa The Kernel energy method: Application to
graphene and extended aromatics . . . . 4150--4157
Alex D. Gottlieb and
John D. Head and
Dennis Perusse Natural molecular shells as open
subsystems of small molecules . . . . . 4158--4173
R. K. Singh and
Mohd. Adil Khan Interaction energy-based drug--receptor
interaction study of metal--bicyclam
complexes . . . . . . . . . . . . . . . 4174--4185
Ximena Zarate and
Eduardo Schott and
Ramiro Arratia-Pérez A DFT/TDDFT study of porphyrazines and
phthalocyanine oxo-titanium derivatives
as potential dyes in solar cells . . . . 4186--4196
Vladimir A. Basiuk Electron smearing in DFT calculations: a
case study of doxorubicin interaction
with single-walled carbon nanotubes . . 4197--4205
Nan Lu and
Dezhan Chen and
Shizhen Mi and
Guiqiu Zhang and
Honghong Zhang The H-Bond activation mechanism and
enantioselectivity in stepwise conjugate
amine addition promoted by
hydroxyl-thiourea catalyst . . . . . . . 4206--4213
Gui-Ling Zhang and
Hong-Liang Yuan and
Hui Zhang and
Yan Shang and
Miao Sun Theoretical studies on the transport
property of oligosilane with $p$--$n$
junction . . . . . . . . . . . . . . . . 4214--4223
Denis Jacquemin and
Julien Preat and
Eric A. Perp\`ete and
Daniel P. Vercauteren and
Jean-Marie André and
Ilaria Ciofini and
Carlo Adamo Absorption spectra of azobenzenes
simulated with time-dependent density
functional theory . . . . . . . . . . . 4224--4240
Priyadarshi Satpati Stable complex C$_2$ H$_4$ Al$_4$
Li$_3^-$ and its similarity with
bicyclo[2.2.0]hex-2-ene: A DFT study . . 4241--4246
Junyong Wu Structure, properties, and nature of the
BrF-HX complexes: An Ab initio study . . 4247--4254
L. U. Ancarani and
K. V. Rodriguez and
G. Gasaneo Correlated n$^{1,3}$ S states for
Coulomb three-body systems . . . . . . . 4255--4265
Pablo A. Denis and
Federico Iribarne Addition of sulfur radicals to
fullerenes . . . . . . . . . . . . . . . 4266--4275
Satyender Goel and
Artëm E. Masunov Dissociation curves and binding energies
of diatomic transition metal carbides
from density functional theory . . . . . 4276--4287
Arijit Ghoshal and
Y. K. Ho Properties of hydrogen molecular ion
with static screened Coulomb and
exponential cosine screened Coulomb
potentials . . . . . . . . . . . . . . . 4288--4295
Kedong Wang and
Jicai Zhang and
Guoliang Xu Ab initio studies of the conformers and
conformational distribution of gas-phase
N,N-dimethylaminopropanol . . . . . . . 4296--4302
Thomas R. Cundari and
Smitha S. Janardan and
Olayinka Olatunji-Ojo and
Brent R. Wilson A first-principles study of diatomic
NiAl: Ground state, structure, and
spectroscopic constants . . . . . . . . 4303--4308
Thomas Sandberg and
Yury Brusentsev and
Patrik Eklund and
Matti Hotokka Structural analysis of sterically
hindered 1,4-diols from the naturally
occurring lignan hydroxymatairesinol a
quantum chemical study . . . . . . . . . 4309--4317
Rita Kakkar and
Chayannika Singh Theoretical study of the kojic acid
structure in gas phase and aqueous
solution . . . . . . . . . . . . . . . . 4318--4329
Ciann-Dong Yang and
Hung-Jen Weng Quantum bifurcation in a Coulombic-like
potential . . . . . . . . . . . . . . . 4330--4351
P. Ravi and
G. M. Gore and
Surya P. Tewari and
A. K. Sikder Quantum chemical studies on the
structure and detonation properties of
the fused polynitrodiazoles: New high
energy density molecules . . . . . . . . 4352--4362
K. Lamichhane and
M. Brack and
P. Winkler Energies of higher multipole vibrations
of fullerenes in a semiclassical
approach . . . . . . . . . . . . . . . . 4363--4372
Wen-Zuo Li and
Fang Geng and
Yu-Wei Pei and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong Theoretical study on low-lying states of
HAlO$^+$ and HOAl$^+$ cations . . . . . 4373--4377
Jesús Muñiz and
Enrique Sansores and
J. A. Reyes-nava and
V.-H. Ramos-sanchez and
Alfredo Olea Effects of the Au(I)--Au(I) closed-shell
attraction on the electronic and
phosphorescent properties in a series of
coordination compounds: a theoretical
study . . . . . . . . . . . . . . . . . 4378--4388
F. J. Melendez and
C. Muñoz-Caro and
A. Niño and
J. Sandoval-Lira and
A. Rangel-Huerta Structural and vibrational analysis of
the OH torsional motion in
difluorohydroxyborane . . . . . . . . . 4389--4399
Shuhui Yin and
Mingxing Guo and
Lei Li and
Yinghui Zhang and
Xiangping Li Stereo-dynamics of the F $+$ HCl
$\rightarrow$ HF $+$ Cl reaction . . . . 4400--4409
Cai-Xia Xu and
Guo-Min Zuo and
Zhen-Xing Cheng and
Juan Han Computational study toward understanding
the photodissociation mechanism of sarin 4410--4417
Da-Zhi Li and
Si-Dian Li An Ab initio theoretical investigation
on the geometrical and electronic
structures of BAu$_n^{-/0}$ $(n = 1{\rm
--}4)$ clusters . . . . . . . . . . . . 4418--4424
O. Motapon and
S. A. Ndengue and
K. D. Sen Static and dynamic dipole
polarizabilities and electron density at
origin: Ground and excited states of
hydrogen atom confined in multiwalled
fullerenes . . . . . . . . . . . . . . . 4425--4432
Peng Lu and
Xiao-Yu Kuang and
Hui-Fang Li and
Huai-Qian Wang Direct MP2 molecular dynamics studies of
H atom reaction with CD$_4$ and CH$_4$ 4433--4442
Jing-Hua Guo and
Hong Zhang and
Yoshiyuki Miyamoto and
Xin-Lu Cheng The effect of ionization and CH$_3$
ligand for hydrogen storage in Co- and
Ni-based organometallic compounds . . . 4443--4451
Hong Zhang and
Xin-Lu Cheng and
Simone Chiesa Quantum Monte Carlo calculations of bond
dissociation energies for some nitro and
amino molecules . . . . . . . . . . . . 4452--4456
Fang Chen and
Xin-Lu Cheng A first-principles investigation of the
hydrogen bond interaction and the
sensitive characters in
cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole 4457--4464
Y. J. Wang and
L. Y. Wang Water chain encapsulated in carbon
nanotube revealed by density functional
theory . . . . . . . . . . . . . . . . . 4465--4471
Henk M. Buck Molecular model studies based on ab
initio calculations of nucleophilic and
electrophilic addition-substitution
reactions focused on carbon--halogen
compounds . . . . . . . . . . . . . . . 4472--4482
K. Senthil Kumar and
R. Kumaresan A quantum chemical study on the
antioxidant properties of aureusidin and
bracteatin . . . . . . . . . . . . . . . 4483--4496
Shant Shahbazian Letter to the Editor: The mathematical
soundness and the physical content of
the subsystem variational procedure of
the QTAIM . . . . . . . . . . . . . . . 4497--4500
Eugene S. Kryachko Book Review . . . . . . . . . . . . . . 4501--4503
D. Teillet-Billy and
N. Rougeau and
V. V. Ivanovskaya and
V. Sidis Erratum: Interaction of atoms with
graphenic-type surfaces for the
chemistry of the interstellar medium:
New properties of H dimers on the
surface . . . . . . . . . . . . . . . . 4504--4504
Felipe A. La Porta and
Regis T. Santiago and
Teodorico C. Ramalho and
Matheus P. Freitas and
Elaine F. F. Da Cunha Erratum: The role of the frontier
orbitals in acid--base chemistry of
organic amines probed by ab initio and
chemometric techniques . . . . . . . . . 4505--4505
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 1--1
Anonymous List of Contributors . . . . . . . . . . 2--4
Burke Ritchie General solution of the Coulomb--Dirac
problem: calculation of a
divergence-free Lamb shift . . . . . . . 5--15
R. D. Santiago and
O. Álvarez-Bajo and
J. M. Arias and
J. Gómez-Camacho and
R. Lemus An algebraic approach to the collinear
collision N$_2$ $+$ N$_2$ in the
semiclassical approximation . . . . . . 16--27
X.-G. Zhang and
T. Xiang Tunable Coulomb blockade and giant
Coulomb blockade magnetoresistance in a
double quantum dot system . . . . . . . 28--32
Justin Spiriti and
Hiqmet Kamberaj and
Arjan Van Der Vaart Development and application of enhanced
sampling techniques to simulate the
long-time scale dynamics of biomolecular
systems . . . . . . . . . . . . . . . . 33--43
Kimichika Fukushima CaCuO$_2$ antiferromagnetism using
shallow well added solely to atomic
potential for generating O$^{2-}$ basis
set of periodic molecular orbitals with
consideration of Coulomb potential in
solid in an LDA . . . . . . . . . . . . 44--52
M. W. C. Dharma-Wardana The classical-map hyper-netted-chain
(CHNC) method and associated novel
density-functional techniques for warm
dense matter . . . . . . . . . . . . . . 53--64
Ya Kun Chen and
Wei Quan Tian and
Yan Alexander Wang Theoretical studies of Au$_m$ and
PtAu$_n$ clusters and their N$_2$ and
O$_2$ adsorption complexes . . . . . . . 65--77
Jose R. Mora and
David J. Marquez and
Edgar Marquez and
Marcos Loroño and
Tania Cordova and
Gabriel Chuchani DFT studies of homogeneous catalysis in
the gas phase: Dehydration kinetics of
several tertiary alcohols with hydrogen
chloride . . . . . . . . . . . . . . . . 78--88
Norman H. March and
Richard H. Squire Phase transitions driven by
quasiparticle interactions. II . . . . . 89--98
D. J. Klein and
N. H. March Molecular conductance in relation to
inverse transport theory and to chemical
bond order . . . . . . . . . . . . . . . 99--102
Kentaro Kido and
Hirofumi Sato and
Shigeyoshi Sakaki Systematic assessment on aqueous pK$_a$
and pK$_b$ of an amino acid base on
RISM--SCF--SEDD method: Toward first
principles calculations . . . . . . . . 103--112
Ralph Koitz and
Thomas M. Soini and
Alexander Genest and
S. B. Trickey and
Notker Rösch Structure-dependence of the magnetic
moment in small palladium clusters:
Surprising results from the M06-L
Meta-GGA functional . . . . . . . . . . 113--120
Toru Saito and
Mitsuo Shoji and
Keita Kanda and
Hiroshi Isobe and
Shusuke Yamanaka and
Yasutaka Kitagawa and
Satoru Yamada and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes. XVII. Symmetry breaking
in manganese cluster structures and
chameleonic mechanisms for the O\bondO
bond formation of water splitting
reaction . . . . . . . . . . . . . . . . 121--135
Akihito Koizumi and
Kimichi Suzuki and
Motoyuki Shiga and
Masanori Tachikawa Ab initio path integral simulation of
AgOH(H$_2$O) . . . . . . . . . . . . . . 136--139
Tania Córdova-Sintjago and
Nancy Villa and
Clinton Canal and
Raymond Booth Human serotonin 5-HT$_{2C}$G
protein-coupled receptor homology model
from the $\beta_2$ adrenoceptor
structure: Ligand docking and
mutagenesis studies . . . . . . . . . . 140--149
Andrew Ng Outstanding questions in electron--ion
energy relaxation, lattice stability,
and dielectric function of warm dense
matter . . . . . . . . . . . . . . . . . 150--160
Hiroaki Saito and
Taku Mizukami and
Shuhei Kawamoto and
Takeshi Miyakawa and
Masashi Iwayama and
Masako Takasu and
Hidemi Nagao Molecular dynamics studies of lipid
bilayer with gramicidin A: Effects of
gramicidin A on membrane structure and
hydrophobic match . . . . . . . . . . . 161--170
Sharmistha Dhatt and
Kamal Bhattacharyya Surprises in nonlinear perturbations:
Case of a multiple well potential
problem . . . . . . . . . . . . . . . . 171--177
Shuhei Kawamoto and
Takeshi Miyakawa and
Masako Takasu and
Ryota Morikawa and
Tatsuki Oda and
Hiroaki Saito and
Shiroh Futaki and
Hidemi Nagao Cell-penetrating peptide induces various
deformations of lipid bilayer membrane:
Inverted micelle, double bilayer, and
transmembrane . . . . . . . . . . . . . 178--183
Olga Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Ab initio electron propagator
calculations on electron detachment
energies of nickel phthalocyanine
tetrasulfonate tetraanions . . . . . . . 184--194
J. García-Martínez and
J. García-Ravelo and
J. Morales and
J. J. Peña Exactly solvable Schrödinger equation for
a class of multiparameter
exponential-type potentials . . . . . . 195--200
Taku Onishi and
Trygve Helgaker A theoretical study on hydrogen
transport mechanism in SrTio$_3$
perovskite . . . . . . . . . . . . . . . 201--207
Yu Takano and
Yasuteru Shigeta and
Kenichi Koizumi and
Haruki Nakamura Electronic structures of the Cu$_2$S$_2$
core of the Cu$_A$ site in cytochrome c
oxidase and nitrous oxide reductase . . 208--218
Kevin C. Gross and
Christopher M. Hadad and
Paul G. Seybold Charge competition in halogenated
hydrocarbons . . . . . . . . . . . . . . 219--229
Peng Xie and
Kai Liu and
Fenglong Gu and
Yuriko Aoki Counter-ion effects of A- and B-type
poly(dG)$\cdot$Poly(dC) and
poly(dA)$\cdot$Poly(dT) DNA by
elongation method . . . . . . . . . . . 230--239
Y. X. Yao and
C. Z. Wang and
K. M. Ho The benchmark of Gutzwiller density
functional theory in hydrogen systems 240--246
Benjamin Hall and
Erik Deumens and
Yngve Öhrn and
John R. Sabin Wave packet dynamics on multiply-valued
potential surfaces: Report on work in
progress . . . . . . . . . . . . . . . . 247--252
T. Saito and
S. Yamanaka and
K. Kanda and
H. Isobe and
Y. Takano and
Y. Shigeta and
Y. Umena and
K. Kawakami and
J.-R. Shen and
N. Kamiya and
M. Okumura and
M. Shoji and
Y. Yoshioka and
K. Yamaguchi Possible mechanisms of water splitting
reaction based on proton and electron
release pathways revealed for CaMn$_4$
O$_5$ cluster of PSII refined to 1.9Å
X-ray resolution . . . . . . . . . . . . 253--276
Markus E. Gruner and
Peter Entel Competition between ordering, twinning,
and segregation in binary magnetic
3d--5d nanoparticles: a supercomputing
perspective . . . . . . . . . . . . . . 277--288
Satoshi Miyagi and
Satoshi Sawamura and
Eri Yoshikawa and
Kenichi Dedachi and
Satoshi Itoh and
Mitsuko Ishihara-Sugano and
Noriyuki Kurita Ab initio fragment molecular orbital
calculations on specific interactions
between aryl hydrocarbon receptor and
dioxin . . . . . . . . . . . . . . . . . 289--299
Jessica J. Ramirez and
Dmitri S. Kilin and
David A. Micha Electronic structure and optical
absorbance of doped amorphous silicon
slabs . . . . . . . . . . . . . . . . . 300--313
B. Militzer Bonding and electronic properties of ice
at high pressure . . . . . . . . . . . . 314--320
S. Yamanaka and
T. Saito and
K. Kanda and
H. Isobe and
Y. Umena and
K. Kawakami and
J.-R. Shen and
N. Kamiya and
M. Okumura and
H. Nakamura and
K. Yamaguchi Structure and reactivity of the
mixed-valence CaMn$_4$ O$_5$ (H$_2$
O)$_4$ and CaMn$_4$ O$_4$ (OH)(H$_2$
O)$_4$ clusters at oxygen evolution
complex of photosystem II. Hybrid DFT
(UB3LYP and UBHandHLYP) calculations . . 321--343
Taku Mizukami and
Hiroaki Saito and
Shuhei Kawamoto and
Takeshi Miyakawa and
Masashi Iwayama and
Masako Takasu and
Hidemi Nagao Solvation effect on the structural
change of a globular protein: a
molecular dynamics study . . . . . . . . 344--350
Dongmei Du and
Mei Qin and
Zhengyu Zhou and
Aiping Fu Density functional theoretical study of
p K$_a$ of RCOOH (R H, CH$_3$, and
C$_2$H$_5$) using the combination of the
extended clusters-continuum model . . . 351--358
Xiao-Xia Chen A theoretical study of H\bondH $\sigma$
bond activation catalyzed by VO$_2^+$ in
gas phase . . . . . . . . . . . . . . . 359--366
S. Ö. Akdemir and
E. Öztekin Generating function for rotation matrix
elements . . . . . . . . . . . . . . . . 367--372
Zhiqiang Shi and
Ningning Ji and
Rengao Zhao and
Zhifeng Li Combined experimental and computational
modeling studies on
3,5-dimethyl-pyrazole-1-carbodithioic
acid benzyl ester . . . . . . . . . . . 373--381
Eugene S. Kryachko On stability and protonation of
multielectron systems: The concept of
proton affinity. II. Dissociative proton
attachment and
protonation---deprotonation mapping . . 382--393
Tuncay Karakurt and
Muharrem Dinçer and
Alaaddin Çukurovali Ab initio and semiempirical
computational studies on
1-(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl-pyrrolidine-2,5-dione 394--413
N. Yükçü and
\.I. \cSenlik and
E. Öztekin Calculation of electric multipole moment
integrals with the different screening
parameters via the Fourier transform
method . . . . . . . . . . . . . . . . . 414--425
Raman K. Singh and
Manoj K. Mishra Investigation of ethynylpyridines using
the electron propagator theory . . . . . 426--439
J. L. Jin and
S. X. Wu and
Y. Geng and
S. Y. Yang and
G. C. Yang and
J. Wu and
S. Muhammad and
Y. Liao and
Z. M. Su and
L. Z. Hao Theoretical study on photophysical
properties of novel
bis(BF$_2$)-2,2$^\prime$-bidipyrrins
dyes: Effect of variation in monomer
structure . . . . . . . . . . . . . . . 440--452
Amartya Banerjee and
Kalyan Kumar Das Theoretical spectroscopic studies of InI
and InI$^+$ . . . . . . . . . . . . . . 453--469
Safa Bouazza Investigations of hyperfine structure
and isotope shift predictions in Hf II 470--477
Thomas A. Ford The vibrational spectra of the boron
halides and their molecular complexes.
Part 13. Ab initio studies of the
complexes of boron trifluoride with
formaldehyde and some of its analogs . . 478--488
A. Nowroozi and
P. Mohammadzadeh Jahani and
N. Asli and
H. Hajiabadi and
S. Dahmardeh and
H. Raissi Evaluation of the origin of
conformational and tautomeric
preferences in $N$-formylformamide --- a
quantum chemical study . . . . . . . . . 489--497
Li Juan Cao and
An Yong Li and
Li Xu and
Ying Zhang A computational study on the ring
stretching modes of halogen-substituted
pyridine involved in H-bonding . . . . . 498--508
E. Alan Salter and
David C. Forbes and
Andrzej Wierzbicki Relative stabilities of transition
states determine diastereocontrol in
sulfur ylide additions onto chiral
$N$-sulfinyl imines . . . . . . . . . . 509--518
Mwadham M. Kabanda and
Liliana Mammino A comparative study of the dimers of
selected hydroxybenzenes . . . . . . . . 519--531
Yu-Fang Liu and
Yi Jia and
De-Heng Shi and
Jin-Feng Sun MRCI study on spectroscopic parameters
and molecular constants of the ground
state of AsP(X $^1\Sigma^+$) molecule 532--539
Xavier Lories and
Jacques Vandooren and
Daniel Peeters Definition of an isodesmicity index from
G3B3 energy components . . . . . . . . . 540--550
M. G. Velarde and
L. Brizhik and
A. P. Chetverikov and
L. Cruzeiro and
W. Ebeling and
G. Röpke Electron pairing in one-dimensional
anharmonic crystal lattices . . . . . . 551--565
Hong-Wen Lei and
Hong Zhang Boundary effect on the adsorption
properties of H$_2$ on charged
MgC$_a$H$_b$ complex . . . . . . . . . . 566--574
Neetu Goel and
Seema Gautam and
Keya Dharamvir Density functional studies of Li$_N$ and
Li$_N^+$ (${N} = 2$--$30$) clusters:
Structure, binding and charge
distribution . . . . . . . . . . . . . . 575--586
Erik B. Karlsson Interpretation of the hydrogen anomaly
in neutron and electron Compton
scattering . . . . . . . . . . . . . . . 587--602
Li Xiaohong and
Zhang Xianzhou PCM study of the solvent and substituent
effects on bond dissociation energies of
the O\bondNO bond --- a DFT study . . . 603--608
Hujun Xie and
Tingting Sun and
Qunfang Lei and
Wenjun Fang Understanding hydrogenation of the
adenine-thymine base pairs and their
anions: a density functional study . . . 609--618
Xue Li and
Qing-Chuan Zheng and
Hong-Xing Zhang Quantum chemical modeling of 1,1-proton
transfer reaction catalyzed by a
cofactor-independent
$\alpha$-methylacyl-CoA racemase . . . . 619--624
Giovanni F. Caramori and
Renato L. T. Parreira and
Ana Maria Da Costa Ferreira Isatin--Schiff base copper(II) complexes
--- a DFT study of the metal-ligand
bonding situation . . . . . . . . . . . 625--646
Zhizhong Wang and
Yongjuan Chang and
Xinxin Gong and
Liyi Dai Active role of hydrogen bond and ambient
water in Meyer--Schuster rearrangements
in high-temperature water . . . . . . . 647--652
Gian Luigi Bendazzoli and
Stefano Evangelisti and
Antonio Monari Asymptotic analysis of the localization
spread and polarizability of $1$-D
noninteracting electrons . . . . . . . . 653--664
Jun Zhao and
Hui Zeng and
Xinlu Cheng Bond dissociation energies for removal
of the hydroxyl group in some alcohols
from quantum chemical calculations . . . 665--671
Jin-Feng Sun and
Jie-Min Wang and
De-Heng Shi Multireference configuration interaction
study on spectroscopic parameters and
molecular constants of PO and PO$^+$ . . 672--682
Samir A. Senior and
Ahmed M. Nassar Determination of pKa for substituted
benzoic acids in mixed solvent using
density functional theory and QSPR . . . 683--694
Sateesh Bandaru and
Arindam Chakraborty and
Santanab Giri and
Pratim K. Chattaraj Toward analyzing some neutral and
cationic boron--lithium clusters
(B$_x$Li$_y$, $x = 2$--$6; y = 1, 2$) as
effective hydrogen storage materials: a
conceptual density functional study . . 695--702
Ken-Fa Cheng and
Min-Hsien Liu and
Ping-Hua Yang Computational study of the catalytic
synthesis of 5-nitro-1,2,4-triazol-3-one 703--712
Govindarajan Saranya and
Nachimuthu Santhanamoorthi and
Ponmalai Kolandaivel and
Kittusamy Senthilkumar Charge transport and optical properties
of discotic liquid crystalline molecules
THDDP and substituted THDP . . . . . . . 713--723
Edgar Marquez and
Tania Cordova and
Gabriel Chuchani DFT study of the gas-phase thermal
decomposition kinetics of
2-ethoxypyridine into 2-pyridone . . . . 724--730
Sumita Datta and
S. A. Alexander and
R. L. Coldwell The lowest order relativistic
corrections for the hydrogen molecule 731--739
Hong-Ze Gao Theoretical study on charge transport of
quinacridone polymorphs . . . . . . . . 740--746
Jun Cao and
Lijiao Zhao and
Shubin Jin and
Rugang Zhong Relationship between the molecular
structure and the anticancer activity of
$N$-(2-chloroethyl)-$N^\prime$-cyclohexyl-$N$-nitrosoureas: a theoretical investigation 747--758
Jin-Yun Wang and
Chen-Sheng Lin and
Min-Yi Zhang and
Guo-Liang Chai and
Wen-Dan Cheng Effect of cage size on the third-order
optical properties of endohedral
metallofullerenes Sc$_3$N@C$_{2 n}$ ($2
n = 68, 70, 78,$ and $80$): a
theoretical study . . . . . . . . . . . 759--769
Hui Yang and
Ying Li and
Di Wu and
Zhi-ru Li Structural properties and nonlinear
optical responses of superatom compounds
BF$_4$-M (M = Li, FLi$_2$, OLi$_3$,
NLi$_4$) . . . . . . . . . . . . . . . . 770--778
Yan Liu and
Guo-Chun Yang and
Chun-Guang Liu and
Shi-Ling Sun and
Yong-Qing Qiu Second-order nonlinear optical responses
switching of N$\wedge$N$\wedge$N
ruthenium carboxylate complexes with
proton-electron transfer . . . . . . . . 779--788
Nanna Holmgaard List and
Jógvan Magnus Olsen and
Tomás Rocha-Rinza and
Ove Christiansen and
Jacob Kongsted Performance of popular XC-functionals
for the description of excitation
energies in GFP-like chromophore models 789--800
Sanjib Deuri and
Prodeep Phukan A stepwise mechanism for the uncatalyzed
Michael addition of acetylacetone to
methyl vinyl ketone . . . . . . . . . . 801--808
Jing-Mei Wang and
Zhi-Minhg Li and
Quan-Rui Wang and
Feng-Gang Tao A DFT study on the mechanisms for the
cycloaddition reactions between
1-Aza-2-azoniaallene cations and
carbodiimides . . . . . . . . . . . . . 809--822
F. M. Fernández and
N. Aquino and
A. Flores-Riveros Variational approach to the confined
hydrogen atom with a moving nucleus . . 823--828
Henrique Vieira Rivera Vila and
Luciano Almeida Leal and
A. L. A. Fonseca and
Ricardo Gargano Calculation of the H$_2^+$ rovibrational
energies and spectroscopic constants in
the $2 p \pi$, $3 d \sigma$, $4 d
\sigma$, $4 f \pi$, $4 f \sigma$, $5 g
\sigma$, and $6 i \sigma$ electronic
states . . . . . . . . . . . . . . . . . 829--833
Patrícia R. P. Barreto and
Alessandra F. Albernaz and
Federico Palazzetti Potential energy surfaces for van der
Waals complexes of rare gases with
H$_2$S and H$_2$S$_2$: Extension to
xenon interactions and hyperspherical
harmonics representation . . . . . . . . 834--847
Marwan Batiha and
Ala'a H. Al-Muhtaseb and
Mohammednoor Altarawneh Theoretical study on the reaction of the
phenoxy radical with O$_2$, OH, and
NO$_2$ . . . . . . . . . . . . . . . . . 848--857
Hongmei Zhao and
Lu Pan and
Wensheng Bian A theoretical study on the reaction
mechanisms of O($^3$ P)+1-butene . . . . 858--872
A. Ebrahimi and
M. Habibi Khorassani and
M. Doosti Solvent effects on S$_N$2 reaction
between substituted benzyl chloride and
chloride ion . . . . . . . . . . . . . . 873--881
Suneela Arif and
Iftikhar Ahmad and
Bin Amin Theoretical investigation of
half-metallicity in Co/Ni substituted
AlN . . . . . . . . . . . . . . . . . . 882--888
Yuhua Zhang and
Dezhan Chen and
Honghong Zhang and
Jianbiao Liu and
Shizhen Mi and
Guiqiu Zhang Effect of electrostatic interaction on
the mechanism of dehalogenation
catalyzed by haloalkane dehalogenase . . 889--899
Radu Silaghi-Dumitrescu and
Sergei V. Makarov Siroheme-containing sulfite reductase: a
density functional investigation of the
mechanism . . . . . . . . . . . . . . . 900--908
Zhiwei Yang and
Xiaomin Wu and
Gang Yang and
Yuangang Zu and
Lijun Zhou Understanding the chiral recognitions
between neuraminidases and inhibitors:
Studies with DFT, docking, and MD
methods . . . . . . . . . . . . . . . . 909--921
Michael C. Owen and
Milán Szó\'ri and
Balázs Jojárt and
Bela Viskolcz and
Imre G. Csizmadia Conformational and thermodynamic
analysis of the COXIB scaffold using
quantum chemical calculations . . . . . 922--936
Jan Linderberg Book review . . . . . . . . . . . . . . 937--937
Guido Mueller Book Review . . . . . . . . . . . . . . 938--939
V. D. Ignatiev Erratum: How to solve the problem of
dynamical correlation of electrons in
the ground-state helium atom? . . . . . 940--940
W. F. D. Angelotti and
R. L. A. Haiduke and
M. Trsic The generator coordinate method in the
unrestricted Hartree--Fock formalism . . 941--947
Michal Kraus and
Michal Pito\vnák and
Pavel Hobza and
Miroslav Urban and
Pavel Neogrády Highly correlated calculations using
optimized virtual orbital space with
controlled accuracy. Application to
counterpoise corrected interaction
energy calculations . . . . . . . . . . 948--959
Neetik Mukherjee and
Kamal Bhattacharyya Rayleigh--Ritz method for excited
quantum states via nonlinear variations
without constraints: Role of
supersymmetry . . . . . . . . . . . . . 960--971
Milan Randi\'c and
Marjana Novi\vc and
Marjan Vra\vcko and
Damir Vuki\vcevi\'c and
Dejan Plav\vsi\'c $\pi$-electron currents in polycyclic
conjugated hydrocarbons: Coronene and
its isomers having five and seven member
rings . . . . . . . . . . . . . . . . . 972--985
Andrey S. Mysovsky Spectral representation of Hartree--Fock
exchange operator . . . . . . . . . . . 986--994
Thirumurthy Madhavan and
Changdev G. Gadhe and
Gugan Kothandan and
Kyeong Lee and
Seung Joo Cho Various atomic charge calculation
schemes of CoMFA on HIF-1 inhibitors of
moracin analogs . . . . . . . . . . . . 995--1005
Issaoui Noureddine and
Ghalla Houcine and
Oujia Brahim Theoretical study of hydrogen and
deuterium bond in glutaric acid crystal
dimer . . . . . . . . . . . . . . . . . 1006--1015
Sibel Demir and
Muharrem Dinçer and
Alaaddin Çukurovali and
Ibrahim Yilmaz Experimental and theoretical
investigation of the molecular and
electronic structure of
$N^\prime$-benzylidene-$N$-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide 1016--1028
D. Agboola Bound-states of diatomic molecules in
the Dirac equation with the $q$-deformed
Morse potential . . . . . . . . . . . . 1029--1035
Min-Cang Zhang and
Guo-Qing Huang-Fu Analytical arbitrary $\ell$-wave
solutions of the Manning--Rosen
potential in the tridiagonalization
program . . . . . . . . . . . . . . . . 1036--1040
Shaon Sahoo and
S. Ramasesha Full spin and spatial symmetry adapted
technique for correlated electronic
Hamiltonians: Application to an
icosahedral cluster . . . . . . . . . . 1041--1054
Ayrat R. Khamatgalimov and
Valeri I. Kovalenko 24 IPR isomers of fullerene C$_{84}$:
Cage deformation as geometrical
characteristic of local strains . . . . 1055--1065
Veerabhadrarao Kaliginedi and
Mohamad Akbar Ali and
B. Rajakumar Kinetic parameters for the reaction of
hydroxyl radical with
CH$_3$OCH$_2$F(HFE-161) in the
temperature range of 200--400K:
Transition state theory and ab initio
calculations . . . . . . . . . . . . . . 1066--1077
Rui-Ping Huo and
Xu-Ri Huang and
Ji-Lai Li and
Xiang Zhang and
Na Li and
Chia-Chung Sun Direct ab initio dynamics study of the
reaction of C$_2$ (A$^3$ $\Pi_u$) with
CH$_4$ . . . . . . . . . . . . . . . . . 1078--1085
Liuxia Liu and
Ying Xue and
Xin Wang and
Xiang Chu and
Mingli Yang Theoretical study of static
(Hyper)polarizabilities of twisted
intramolecular charge transfer
chromophores . . . . . . . . . . . . . . 1086--1096
C. Kamal and
Arup Banerjee and
Tapan K. Ghanty and
Aparna Chakrabarti Interesting periodic variations in
physical and chemical properties of
homonuclear diatomic molecules . . . . . 1097--1106
Marcin Buchowiecki Temperature dependence of the rate
constant of ionic analogs of H $+$ H$_2$
$\rightarrow$ H$_2$ $+$ H reaction by
quantum instanton method . . . . . . . . 1107--1113
Yan Sun and
Feng Chen and
Lin Zhuo and
Bing Cong Gou Energies, fine structures, and radiative
lifetimes for the multiexcited quartet
states of B-like oxygen . . . . . . . . 1114--1121
François Maurel and
Aurélie Perrier and
Denis Jacquemin Ab initio modeling of optical spectra in
pH-sensitive diarylethenes . . . . . . . 1122--1133
Philippe Blanchard and
José M. Gracia-Bondía and
Joseph C. Várilly Density functional theory on phase space 1134--1164
Ilker Ozkan and
Yavuz Dede Reactions of $^1$S, $^1$D, and $^3$P
carbon atoms with water. Oxygen
abstraction and intermolecular
formaldehyde generation mechanisms: An
MCSCF study . . . . . . . . . . . . . . 1165--1184
Balu Devipriya and
Azhagesan Renuga Parameswari and
Gnanasekaran Rajalakshmi and
Poomani Kumaradhas Charge density distribution and
electrostatic moments of
$N$-(4-chloro-3-
trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: a quantum chemical and theoretical charge density study 1185--1197
Jin-Yun Wang and
Chen-Sheng Lin and
Min-Yi Zhang and
Guo-Liang Chai and
Wen-Dan Cheng Theoretical study on the one-, two-, and
three-photon absorption properties of
exohedral functionalized derivative of
Sc$_3$N@C$_{80}$ . . . . . . . . . . . . 1198--1208
Wen-Zuo Li and
Fang-Fang Geng and
Yu-Wei Pei and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong CASPT2 study on low-lying states of HMgO
and HOMg . . . . . . . . . . . . . . . . 1209--1214
Hossein Tavakol DFT and MP2 study of isomery scheme in
Formazan and intermolecular and
intramolecular proton transfer between
its tautomers . . . . . . . . . . . . . 1215--1224
Itamar Borges Jr. and
Mario Barbatti and
Adélia J. A. Aquino and
Hans Lischka Electronic spectra of nitroethylene . . 1225--1232
Ling Guo and
Hai-Shun Wu and
Zhi-Hao Jin Retraction: Ab Initio investigation of
structures and stability of Ga$_n$P$_m$
($n = 1$--$3$, $m = 1$--$4$) clusters 1233--1233
Hamdan Alaa and
Korek Mahmoud Theoretical study with rovibrational and
dipole moment calculation of sextet
states of the CrCl molecule . . . . . . 1235--1242
Kenta Hongo and
Ryo Maezono A benchmark quantum Monte Carlo study of
the ground state chromium dimer . . . . 1243--1255
Rafie H. Abu-Eittah and
M. K. Khedr and
M. Goma and
W. Zordok The structure of cinnamic acid and
cinnamoyl azides, a unique localized
$\pi$ system: The electronic spectra and
DFT-treatment . . . . . . . . . . . . . 1256--1272
Heidar Raissi and
Farzaneh Farzad and
Emad Saleh Nadim and
Mehdi Yoosefian and
Hossein Farsi and
Alireza Nowroozi and
Danial Loghmaninejad Theoretical study of the effects of
substitution, solvation, and structure
on the interaction between nitriles and
methanol . . . . . . . . . . . . . . . . 1273--1284
I. Hornyák and
Á. Nagy Inequalities for phase-space Rényi
entropies . . . . . . . . . . . . . . . 1285--1290
Hongchen Du and
Guixiang Wang and
Xuedong Gong and
Heming Xiao Theoretical study on the adduct of
chlorine trifluoride oxide and boron
trifluoride---molecular and crystal
structures, vibrational spectrum, and
thermodynamic properties . . . . . . . . 1291--1298
Xiao-Yu Tang and
Zhong-Hua Cui and
Chang-Bin Shao and
Yi-Hong Ding Structural and energetic exploration of
a boron-rich sulfide cluster B$_6$S . . 1299--1306
Maryam Dehestani and
Fahimeh Shojaie Multichannel RRKM study on the mechanism
and kinetics of the CH$_3$Cl + OH
reaction . . . . . . . . . . . . . . . . 1307--1315
Adelio R. Matamala and
Alejandro A. Alarcón A simple model for the calculation of
HOMO and LUMO energy levels of
benzocatafusenes . . . . . . . . . . . . 1316--1322
De-Heng Shi and
Wei Xing and
Jin-Feng Sun and
Zun-Lue Zhu and
Yu-Fang Liu Spectroscopic constants and molecular
properties of A$^3\Sigma_u^+$,
B$^3\Pi_g$, W$^3\Delta_u$, and
B$^\prime3\Sigma_u^-$ electronic states
of the N$_2$ molecule . . . . . . . . . 1323--1342
Y. Paukku and
G. Hill Quantum topological molecular
descriptors in QSAR analysis of
organophosphorus compounds . . . . . . . 1343--1352
Chongfu Song and
Zhimei Tian and
Quanxin Li Ab initio and RRKM calculations for the
reaction channels of O($^1$D) +
CH$_3$CHF$_2$ . . . . . . . . . . . . . 1353--1362
Patrycja Stefa\'nska and
Rados\law Szmytkowski Electric and magnetic dipole shielding
constants for the ground state of the
relativistic hydrogen-like atom:
Application of the Sturmian expansion of
the generalized Dirac--Coulomb Green
function . . . . . . . . . . . . . . . . 1363--1372
Houcine Ghalla and
Noureddine Issaoui and
Brahim Oujia Theoretical study of the polarized
infrared spectra of the hydrogen bond in
2-furoic acid crystal dimer . . . . . . 1373--1383
H. Hajiabadi and
A. Nowroozi and
M. Hasani and
P. Mohammadzadeh Jahani and
H. Raissi A comparative study of open-close and
related rotamers methods to evaluate the
intramolecular hydrogen bond energies in
3-imino-propen-1-ol and its derivatives 1384--1391
Mehdi D. Esrafili and
Vahideh Alizadeh Characterization of intermolecular
interactions in crystalline aspirin: a
computational NQR study . . . . . . . . 1392--1400
Renato L. T. Parreira and
Giovanni F. Caramori and
Nelson H. Morgon and
Sérgio E. Galembeck Hydrogen bond and the resonance effect
on the formamide--water complexes . . . 1401--1420
Yunxiang Lu and
Haiying Li and
Xiang Zhu and
Honglai Liu and
Weiliang Zhu Effects of solvent on weak halogen
bonds: Density functional theory
calculations . . . . . . . . . . . . . . 1421--1430
Hugo Vázquez-Lima and
Patricia Guadarrama Analysis of structural factors related
to spectroscopic data and redox
potentials of CuT1 models through DFT
tools . . . . . . . . . . . . . . . . . 1431--1438
Gulafroz Meraj and
Mahadevappa Naganathappa and
Ajay Chaudhari Energetics during proton transfer
process in hydrated zündel ion complex 1439--1448
Zhibo Qu and
Xiaolan Chen and
Donghui Wei and
Diandian Ke and
Lingbo Qu and
Jinwei Yuan and
Yunliang Bai and
Fujun Wang and
Yufen Zhao A DFT study of the enantioselective
reduction of oxime ethers promoted by
chiral spiroborate esters . . . . . . . 1449--1459
Ka-Un Lao and
Timm Lankau and
Teng-I Fang and
Jian-Wei Zou and
Chin-Hui Yu Interstitial water and the formation of
low barrier hydrogen bonds: a
computational model study . . . . . . . 1460--1472
Zi-Long Zhang and
Lu-Yi Zou and
Ai-Min Ren and
Chun-Gang Min and
Ying Sun and
Ying-Fang Liu Theoretical investigations on electronic
structures and photophysical properties
of novel bridged triphenylamine
derivatives . . . . . . . . . . . . . . 1473--1490
Bo Jing and
Qingzhong Li and
Baoan Gong and
Ran Li and
Zhenbo Liu and
Wenzuo Li and
Jianbo Cheng and
Jiazhong Sun Hydrogen bond and $\sigma$-hole
interaction in M$_2$C=S $\cdot \cdot
\cdot$ HCN (M = H, F, Cl, Br, HO,
H$_3$C, H$_2$N) complex: Dual roles of
C=S group and substitution effect . . . 1491--1498
Aimei Gao and
Guoliang Li and
David Finlow and
Hongyu Chen and
Qian-Shu Li A theoretical study of the dependence of
the AS$_x$Si$_{6-}x$ cluster structures
and properties on composition . . . . . 1499--1506
Mario Vázquez-Villavicencio and
Andrea Aburto and
Emilio Orgaz The first steps of the Li-B-H cluster
formation . . . . . . . . . . . . . . . 1507--1513
Lei Yu and
Yuhua Wang and
Zhengguo Huang and
Hongke Wang and
Yumei Dai Structures, vibrational frequencies,
topologies, and energies of hydrogen
bonds in cysteine-formaldehyde complexes 1514--1525
Nidhi Vyas and
Animesh K. Ojha Investigation on transition states of
[Alanine + M$^{2+}$] (M = Ca, Cu, and
Zn) complexes: a quantum chemical study 1526--1536
Ming-Xing Song and
Zeng-Xia Zhao and
Wei Zhang and
Fu-Quan Bai and
Hong-Xing Zhang and
Chia-Chung Sun A CASSCF/CASPT2 study on the low-lying
electronic states of the CH$_3$SS and
its cation . . . . . . . . . . . . . . . 1537--1546
Kanchan Sarkar and
Rahul Sharma and
S. P. Bhattacharyya A constrained variational approach to
the designing of low transport band gap
materials: a multiobjective random
mutation hill climbing method . . . . . 1547--1558
I. I. Guseinov and
M. Ertürk Use of noninteger $n$-generalized
exponential type orbitals with
hyperbolic cosine in atomic calculations 1559--1565
Hanífe Saraço\uglu and
Alaaddin Cukurovali An experimental and theoretical approach
to the molecular structure of
3-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazono-1,3-dihydro- indol-2-one 1566--1578
Rafael D. Benguria and
Gonzalo A. Bley and
Michael Loss A new estimate on the indirect Coulomb
energy . . . . . . . . . . . . . . . . . 1579--1584
S. Ö. Akdemir and
S. D. Eryilmaz and
E. Öztekin New analytical expressions, symmetry
relations and numerical solutions for
the rotational overlap integrals . . . . 1585--1591
M. Hamzavi and
A. A. Rajabi Exact $S$-wave solution of the
trigonometric Pöschl--Teller potential 1592--1597
Zhibin Du Wiener indices of trees and monocyclic
graphs with given bipartition . . . . . 1598--1605
Alexander O. Mitrushchenkov and
Guido Fano and
Roberto Linguerri and
Paolo Palmieri On the importance of orbital
localization in QC-DMRG calculations . . 1606--1619
Atsushi Kubo Gauge function optimization 2: an
accurately solvable model . . . . . . . 1620--1641
Haibin Li and
Shuixing Wu and
Yi Liao and
Zhongmin Su and
Yuhe Kan and
Xueling Tang Density functional theory studies on
structures and absorption spectra of
[Au(tpy)Cl]$^{2+}$ and its derivatives:
Role of basis set, functional, solvent
effect, and spin orbit effect . . . . . 1642--1653
Jian-Chao Song and
Hui-Ling Liu and
Zhong-Jun Zhou and
Xu-Ri Huang Theoretical study on the ion--molecule
reaction of NH$^+$ with CH$_2$ O . . . . 1654--1666
P. Ravi and
Girish M. Gore and
Arun K. Sikder and
Surya P. Tewari A DFT study on the structure-property
relationship of
aminonitropyrazole-2-oxides . . . . . . 1667--1677
Fábio Dos Santos Grasel and
Tiago Charão De Oliveira and
Luiz Antonio Mazzini Fontoura and
Italo José Da Cruz Rigotti and
Paulo Augusto Netz $N$-arylamides and $N$-arylcarbamates
N\bondCO internal rotation barrier study
by molecular modeling . . . . . . . . . 1678--1687
Xin He and
Jiaheng Zhang and
Haixiang Gao Theoretical thermochemistry: Enthalpies
of formation of a set of
nitrogen-containing compounds . . . . . 1688--1700
Marcus Lundberg and
Yoshio Nishimoto and
Stephan Irle Delocalization errors in a hubbard-like
model: Consequences for
density-functional tight-binding
calculations of molecular systems . . . 1701--1711
Pierre-François Loos and
Peter M. W. Gill Leading-order behavior of the
correlation energy in the uniform
electron gas . . . . . . . . . . . . . . 1712--1716
Wei Song and
Wen-Cai Lu and
Qing-Jun Zang and
C. Z. Wang and
K. M. Ho Double icosahedron-based motif of Ni$_n$
($n = 20$--$30$) . . . . . . . . . . . . 1717--1724
Kombiah Iyakutti and
Velappa Jayaraman Surya and
Ratnavelu Rajeswarapalanichamy and
Yoshiyuki Kawazoe Wigner crystallization of quadratically
dispersing electrons in graphene . . . . 1725--1736
M. Cristea and
E. C. Niculescu Off-center shallow donors in a spherical
Si quantum dot with dielectric border 1737--1745
Yujuan Huang and
Tianming Wang New graphical representation of a DNA
sequence based on the ordered
dinucleotides and its application to
sequence analysis . . . . . . . . . . . 1746--1757
D. Teillet-Billy and
N. Rougeau and
V. V. Ivanovskaya and
V. Sidis Erratum: Interaction of Atoms With
Graphenic-Type Surfaces for the
Chemistry of the Interstellar Medium:
New Properties of H Dimers on the
Surface . . . . . . . . . . . . . . . . 1758--1758
Petter Persson and
Tore Brinck and
Roland Lindh Introduction . . . . . . . . . . . . . . 1759--1759
Anonymous List of Participants . . . . . . . . . . 1760--1767
Samuel Genheden and
Pär Söderhjelm and
Ulf Ryde Transferability of conformational
dependent charges from protein
simulations . . . . . . . . . . . . . . 1768--1785
Robert Kretschmer and
Daniel Kinzel and
Leticia González The role of hydrogen bonds in
protein--ligand interactions. DFT
calculations in
1,3-dihydrobenzimidazole-2 thione
derivatives with glycinamide as model
HIV RT inhibitors . . . . . . . . . . . 1786--1795
Mathias Kula and
Lars Ojamäe A theoretical study of the electronic
structure of GaN nanorods . . . . . . . 1796--1802
Leny Álvarez-Falcón and
Luis Vicente Dynamic Monte Carlo simulations of NO
decomposition on Pt(100):
Temperature-programmed desorption
spectra . . . . . . . . . . . . . . . . 1803--1809
Alessandro Costantini and
Margarita Albertí and
Fernando Pirani and
Antonio Lagan\`a A molecular dynamics study of sodium
dodecyl sulfate-methane system in water
using the improved Lennard Jones
formulation . . . . . . . . . . . . . . 1810--1817
S. Rampino and
A. Lagan\`a Bond order uniform grids for quantum
reactive scattering . . . . . . . . . . 1818--1828
Sven Larsson Microscopic theory for insulator to
metal transition in cuprates . . . . . . 1829--1837
C. Butchosa and
S. Simon and
A. A. Voityuk Conformational dependence of the
electronic coupling in
guanine--tryptophan complexes: A DFT
study . . . . . . . . . . . . . . . . . 1838--1843
A. Magliano and
M. Anselmi and
A. Di Nola Molecular dynamics study of aggregation
of amyloidogenic peptides in explicit
water . . . . . . . . . . . . . . . . . 1844--1851
Annika Lenz and
Anna Pohl and
Lars Ojamäe and
Petter Persson Computational study of the catalytic
effect of platinum on the decomposition
of DNT . . . . . . . . . . . . . . . . . 1852--1858
Steve Scheiner Introduction . . . . . . . . . . . . . . 1859--1859
Anonymous List of contributors . . . . . . . . . . 1860--1861
Robert J. O'Reilly and
Amir Karton and
Leo Radom NH and NCl homolytic bond dissociation
energies and radical stabilization
energies: an assessment of theoretical
procedures through comparison with
benchmark-quality W2w data . . . . . . . 1862--1878
Steve Scheiner Evaluation of DFT methods to study
reactions of benzene with OH radical . . 1879--1886
M. Monge-Palacios and
C. Rangel and
J. C. Corchado and
J. Espinosa-García Analytical potential energy surface for
the reaction with intermediate complexes
NH$_3$ $+$ Cl $\rightarrow$ NH$_2$ $+$
HCl: Application to the kinetics study 1887--1903
Antonija Lesar Product channels in the reaction of the
CH$_3$ SO radical with NO$_2$: DFT and
ab initio studies . . . . . . . . . . . 1904--1912
Joonghan Kim and
Hyotcherl Ihee Theoretical study on the reaction of
butadiynyl radical (C$_4$H) with
ethylene (C$_2$H$_4$) to form C$_6$H$_4$
and H . . . . . . . . . . . . . . . . . 1913--1925
Bo Long and
Zheng-Wen Long and
Yi-Bo Wang and
Wei-Jun Zhang and
Chao-Yun Long and
Shui-Jie Qin Theoretical study on HO$_2$-initiated
atmospheric oxidation of halogenated
carbonyls . . . . . . . . . . . . . . . 1926--1935
Emily Burrell and
Jared C. Clark and
Mathew Snow and
Heidi Dumais and
Seong-cheol Lee and
Brad J. Nielson and
Derek Osborne and
Lucia Salamanca-cardona and
Logan Zemp and
Ryan S. Dabell and
Jaron C. Hansen Computational study of hexanal peroxy
radical--water complexes . . . . . . . . 1936--1944
Fei Jin and
Rubik Asatryan and
Joseph W. Bozzelli Thermodynamic and kinetic analysis on
the reaction of dimethyl sulfide radical
with oxygen . . . . . . . . . . . . . . 1945--1958
Xavier Lories and
Jacques Vandooren and
Daniel Peeters Isomerization of dehydrofulvene radicals
to the phenyl radical, and application
to the growth of polycyclic aromatic
hydrocarbons . . . . . . . . . . . . . . 1959--1967
Yoshinori Murakami and
Tatsuo Oguchi and
Kohtaro Hashimoto and
Akihiro Nakamura and
Yasuyuki Sakai and
Hiromitsu Ando Density functional study of the
phenylethyl $+$ O$_2$ reaction: Kinetic
analysis for the low-temperature
autoignition of ethylbenzenes . . . . . 1968--1983
Guzel G. Garifzianova and
Grigorii M. Khrapkovskii Theoretical study of the fragmentation
and isomerization of ethyltoluene
radical cations . . . . . . . . . . . . 1984--1989
Maciej Szaleniec and
Aleksander Salwi\'nski and
Tomasz Borowski and
Johann Heider and
Ma\lgorzata Witko Quantum chemical modeling studies of
ethylbenzene dehydrogenase activity . . 1990--1999
Amarjeet Yadav and
P. C. Mishra Quantum theoretical study of mechanism
of the reaction between guanine radical
cation and carbonate radical anion:
Formation of 8-oxoguanine . . . . . . . 2000--2008
Zoran S. Markovi\'c and
Svetlana Markovi\'c and
Jasmina M. Dimitri\'c Markovi\'c and
Dejan Milenkovi\'c Structure and reactivity of baicalein
radical cation . . . . . . . . . . . . . 2009--2017
Élise Dumont One-electron addition on short-loop
selenylsulfide and diselenide-linked
biomolecules: From diethyldichalcogens
to Grx3-like selenopeptides . . . . . . 2018--2029
Carlo Adamo and
Vincenzo Barone and
Gilberte Chambaud Preface . . . . . . . . . . . . . . . . 2031--2031
A. Dhouib and
M. Abderrabba and
K. Essalah and
V. Brites and
M. Hochlaf DFT and Ab Initio calculations of
spectroscopic properties of
tetramethyltin and of its cation . . . . 2032--2042
Denis Jacquemin Spectroscopic properties of mono- and
bis-azopyrroles . . . . . . . . . . . . 2043--2050
Vincent Brites and
Céline Léonard CCSD(T)-F12 investigations on HBNH and
its isotopologues . . . . . . . . . . . 2051--2061
Tangui Le Bahers and
Thierry Pauporté and
Fabrice Odobel and
Frédéric Labat and
Ilaria Ciofini Promising anchoring groups for ZnO-based
hybrid materials: a periodic density
functional theory investigation . . . . 2062--2071
Julien Preat and
Catherine Michaux and
Jean-Marie André and
Eric A. Perp\`ete Pyrrolidine-based dye-sensitized solar
cells: a time-dependent density
functional theory investigation of the
excited state electronic properties . . 2072--2084
Houari Brahim and
Chantal Daniel and
Ali Rahmouni Spin--orbit absorption spectroscopy of
transition metal hydrides: A TD--DFT and
MS-CASPT2 study of HM(CO)$_5$ (M $=$ Mn,
Re) . . . . . . . . . . . . . . . . . . 2085--2097
Y. Noël and
M. De La Pierre and
L. Maschio and
M. Rérat and
C. M. Zicovich-Wilson and
R. Dovesi Electronic structure, dielectric
properties and infrared vibrational
spectrum of fayalite: an ab initio
simulation with an all-electron Gaussian
basis set and the B3LYP functional . . . 2098--2108
Tiziana Marino and
Matej Pavelka and
Marirosa Toscano and
Nino Russo Structural and binding properties of
metal ion chelators relevant to
Alzheimer's disease. A theoretical
investigation . . . . . . . . . . . . . 2109--2114
Panaghiotis Karamanis The Importance of the DFT method on the
computation of the second
hyperpolarizability of semiconductor
clusters of increasing size: a critical
analysis on prolate aluminum phosphide
clusters . . . . . . . . . . . . . . . . 2115--2125
Inés Corral and
Al Mokhtar Lamsabhi and
Otilia Mó and
Manuel Yáñez Infrared spectra of charge-solvated
versus salt-bridge conformations of
glycine-, serine-, and
cysteine-Ca$^{2+}$ complexes . . . . . . 2126--2134
Denis Jacquemin and
Carlo Adamo Basis set and functional effects on
excited-state properties: Three bicyclic
chromogens as working examples . . . . . 2135--2141
José V. Correa and
Pablo Jaque and
Paul Geerlings and
Alejandro Toro-Labbé Electronic activity in chelotropic and
cycloaddition reactions . . . . . . . . 2142--2153
Sameh Ayadi and
Pierre Mignon and
Manef Abderrabba and
Henry Chermette Theoretical study of the polymerization
of $p$-tert-butyl-anisol . . . . . . . . 2154--2159
Matteo Ferrabone and
Bernard Kirtman and
Valentina Lacivita and
Michel Rérat and
Roberto Orlando and
Roberto Dovesi Vibrational contribution to static and
dynamic (hyper)polarizabilities of
zigzag BN nanotubes calculated by the
finite field nuclear relaxation method 2160--2170
E. Amzallag and
D. Ehinon and
H. Martinez and
M. Rérat and
I. Baraille Ab initio electron energy-loss spectra
and depolarization effects: Application
to carbon nanotubes . . . . . . . . . . 2171--2184
Vincenzo Barone and
Ma\lgorzata Biczysko and
Julien Bloino and
Monika Borkowska-Panek and
Ivan Carnimeo and
Pawel Panek Toward anharmonic computations of
vibrational spectra for large molecular
systems . . . . . . . . . . . . . . . . 2185--2200
P. Cassam-Chena\"\i and
Y. Bouret and
M. Rey and
S. A. Tashkun and
A. V. Nikitin and
Vl. G. Tyuterev Ab initio effective rotational
Hamiltonians: a comparative study . . . 2201--2220
Philippe Carbonniere and
Sandrine Thicoipe and
Thibault Very and
Xavier Assfeld Vibrational analysis beyond the
harmonicity from Ab initio molecular
dynamics: Case of cytosine in its
anhydrous and aqueous forms . . . . . . 2221--2230
George Maroulis Quantifying the performance of
conventional DFT methods on a class of
difficult problems: The interaction
(hyper)polarizability of two water
molecules as a test case . . . . . . . . 2231--2241
C. Liang and
J. W. Luo and
R. F. Li and
N. H. Tu A visual representation for RNA
secondary structure and its application 2243--2255
Christian Brouder and
Gérard H. E. Duchamp and
Frédéric Patras and
Gábor Z. Tóth The Rayleigh--Schrödinger perturbation
series of quasi-degenerate systems . . . 2256--2266
Lionello Pogliani Modeling of properties of amino acids
with random, semirandom, and molecular
connectivity descriptors . . . . . . . . 2267--2274
Bahram Ghalami-Choobar and
Hamid Dezhampanah and
Paria Nikparsa and
Ali Ghiami-Shomami Theoretical calculation of the pK$_a$
values of some drugs in aqueous solution 2275--2280
Agnieszka Brzyska and
Micha\l Jaszu\'nski Coupled cluster and DFT calculations of
$^{14}N$ nuclear quadrupole coupling
constants . . . . . . . . . . . . . . . 2281--2286
Fariba Nazari and
Narjes Ansari Adsorption of polyfunctional
5-fluorouracil and
2,4-dithio-5-fluorouracil on Au(111)
surface: Structure, energy, and
electronic transmission . . . . . . . . 2287--2293
Hafida Chemouri and
Sidi Mohamed Mekelleche Density functional theory study of the
regio- and stereoselectivity of
Diels--Alder reactions of
5-Aryl-2-pyrones . . . . . . . . . . . . 2294--2300
W. Grant Cooper Coherent states as consequences of
keto-amino $\rightarrow$ enol-imine
hydrogen bond arrangements driven by
quantum uncertainty limits on amino DNA
protons . . . . . . . . . . . . . . . . 2301--2323
Daniel Augusto Barra de Oliveira and
Marçal de Oliveira Neto and
João B. L. Martins Theoretical study of disubstituted
pyrrolopyrimidines as focal adhesion
kinase inhibitors . . . . . . . . . . . 2324--2329
Yushuang Li and
Yufang Qin and
Xiaoqi Zheng and
Yu Zhang Three-unit semicircles curve: a compact
$3$D graphical representation of DNA
sequences based on classifications of
nucleotides . . . . . . . . . . . . . . 2330--2335
Chang-Liang Sun and
Chang-Sheng Wang Cooperative influence of water binding
to peptides by NH \dottedbond OH$_2$ and
C O \dottedbond HOH hydrogen bonds:
Study by Ab Initio calculations . . . . 2336--2341
Alexandru T. Balaban and
Milan Randi\'c Erratum: Ring signatures for benzenoids
with up to seven rings, Part 2:
Pericondensed systems . . . . . . . . . 2342--2342
Jun Song and
Hong-Yi Fan and
Hong-Chun Yuan Wavelet transform of quantum chemical
states . . . . . . . . . . . . . . . . . 2343--2347
Fahrettin Gogtas and
Ezman Karabulut and
Tomokazu Tanaka and
Toshiyuki Takayanagi and
Rukiye Tutuk Real wave packet and flux analysis
studies of the H $+$ F$_2$ $\rightarrow$
HF $+$ F reaction . . . . . . . . . . . 2348--2354
Roman F. Nalewajski Direct (through-space) and indirect
(through-bridge) components of the
chemical bond multiplicities . . . . . . 2355--2370
Ahmad Khalid Raza Khan and
Suhail Ahmad Khan and
Sunil Mishra and
Tajuddin Khan and
Mohiuddin Ansari and
Badshah Hasan Khan Receptor binding affinity based
comparative QSAR study of testosterone
derivatives . . . . . . . . . . . . . . 2371--2377
Heidar Raissi and
Mehdi Yoosefian Substituent effect on the reaction
mechanism of proton transfer in
formamide . . . . . . . . . . . . . . . 2378--2381
Edgardo J. Saavedra and
Sebastian A. Andujar and
Fernando D. Suvire and
Miguel A. Zamora and
Monica L. Freile and
Ricardo D. Enriz Multistep conformational interconversion
mechanism of cyclododecane. A simple and
fast analysis using potential energy
curves . . . . . . . . . . . . . . . . . 2382--2391
Hasan Tanak Density functional computational studies
on
2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol 2392--2402
C. Ghanmi and
M. Farjallah and
H. Berriche Theoretical study of low-lying
electronic states of the LiRb$^+$
molecular ion: Structure, spectroscopy
and transition dipole moments . . . . . 2403--2410
A. V. Turbiner and
H. Medel Cobaxin Critical charges of simple Coulomb
molecular systems: One-two electron case 2411--2421
Yan Su and
Li-Hua Kang Theoretical studies of ground and
excited electronic states in a series of
heteroleptic iridium complexes using
density functional theory . . . . . . . 2422--2428
Qingzhong Li and
Hui Li and
Jianhui Gong and
Wenzuo Li and
Jianbo Cheng Competitive interaction between halogen
and hydrogen bonds in NH$_2$Br\bond HOX
(X $=$ F, Cl, and Br) complex . . . . . 2429--2434
Maria Rudbeck Basis set dependence of phosphate
frequencies in density functional theory
calculations . . . . . . . . . . . . . . 2435--2439
Charles A. Taylor Book Review . . . . . . . . . . . . . . 2440--2440
A. Palma and
M. Villa and
L. Sandoval On the time-dependent solutions of the
Schrödinger's equation. II. The one-mode
field perturbed harmonic oscillator . . 2441--2443
E. Voronkov and
V. Rossikhin and
S. Okovytyy and
A. Shatckih and
V. Bolshakov and
J. Leszczynski Novel physically adapted STO##-3G basis
sets. Efficiency for prediction of
second-order electric and magnetic
properties of aromatic hydrocarbons . . 2444--2449
Fahimeh Shojaie and
Maryam Dehestani Vibrational mode analysis for the
multichannel reaction of CH$_3$Cl $+$ OH 2450--2455
Milan Randi\'c and
Damir Vuki\vcevi\'c and
Marjana Novi\vc and
Dejan Plav\vsi\'c $\pi$-Electron currents in larger fully
aromatic benzenoids . . . . . . . . . . 2456--2462
Susmita Kar and
S. P. Bhattacharyya Exploring sequential quantum adiabatic
switching across supersymmetric partners
for finding the eigenstates of a system 2463--2474
Yan Xiong and
Shuting Zhang and
Xuege Ling and
Xu Zhang and
Jinyue Wang Theoretical investigation on identical
anionic halide-exchange SN$_2$ reaction
processes on N-haloammonium cation
NH$_3$X $+$ (X = F, Cl, Br, and I) . . . 2475--2481
Guo-Qing Huang-Fu and
Min-Cang Zhang Exact solution of the modified
Pöschl--Teller potential in the
tridiagonal representation . . . . . . . 2482--2485
Giovanni Micera and
Eugenio Garribba The effect of the functional, basis set,
and solvent in the simulation of the
geometry and spectroscopic properties of
VIVO$^{2+}$ complexes. chemical and
biological applications . . . . . . . . 2486--2498
Wen-Zuo Li and
Yu-Wei Pei and
F.-F. Geng and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong Theoretical prediction on HAlS$^+$ and
HSAl$^+$ cations using
multiconfiguration second-order
perturbation theory . . . . . . . . . . 2499--2503
Oriana Brea and
Marcos Loroño and
Edgar Marquez and
Jose R. Mora and
Tania Cordova and
Gabriel Chuchani Theoretical study of methoxy group
influence in the gas-phase elimination
kinetics of methoxyalkyl chlorides . . . 2504--2514
Yan-Li Ding and
En-Bo Li and
Li-Dong Gong Dynamic changing features of the
molecular face for interaction of a rare
gas atom with a hydrogen molecule . . . 2515--2524
Weixiao Ji and
Chenglin Luo Structures, magnetic properties, and
electronic counting rule of
metals-encapsulated cage-like
M$_2$Si$_{18}$ (M $=$ Ti--Zn) clusters 2525--2531
Huanwen Wu and
Ning Zhang and
Zhiji Cao and
Hongming Wang and
Sanguo Hong The adsorption of CO$_2$, H$_2$CO$_3$,
HCO$^{3-}$ and CO$_3^{2-}$ on Cu$_2$O
(111) surface: First-principles study 2532--2540
Yan-Ke Jiang and
Jian-Hui Liu DFT studies of cobalt hydride
intermediate on cobaloxime-catalyzed
H$_2$ evolution pathways . . . . . . . . 2541--2546
R. Cammi Coupled-cluster theory for the
polarizable continuum model. III. A
response theory for molecules in
solution . . . . . . . . . . . . . . . . 2547--2560
Anita Das and
Debasis Mukhopadhyay and
Satrajit Adhikari and
Michael Baer The adiabatic-to-diabatic transformation
angle and the Berry phase for coupled
Jahn--Teller/Renner--Teller systems: The
F $+$ H$_2$ as a case study . . . . . . 2561--2570
K. J. de Almeida and
T. C. Ramalho and
M. C. Alves and
O. Vahtras Theoretical insights into the visible
near-infrared absorption spectra of
Bis(hexafluoroacetylacetonate)
copper(II) in pyridine . . . . . . . . . 2571--2577
P. Bordat and
D. Bégué and
R. Brown and
A. Marbeuf and
H. Cardy and
I. Baraille The IR spectrum of supercritical water:
Combined molecular dynamics/quantum
mechanics strategy and force field for
cluster sampling . . . . . . . . . . . . 2578--2584
Qin Xie and
Qiang-Qiang Meng and
Gui-Lin Zhuang and
Jian-Guo Wang and
Xiao-Nian Li Water oxidation on N-Doped TiO$_2$
nanotube arrays . . . . . . . . . . . . 2585--2590
M. G. Velarde and
L. Brizhik and
A. P. Chetverikov and
L. Cruzeiro and
W. Ebeling and
G. Röpke Quartic lattice interactions,
soliton-like excitations, and electron
pairing in one-dimensional anharmonic
crystals . . . . . . . . . . . . . . . . 2591--2598
Natarajan Sathiyamoorthy Venkataramanan Microsolvation of DMSO: Density
functional study on the structure and
polaraizabilities . . . . . . . . . . . 2599--2606
M.-Y. Zhang and
J.-Y. Wang and
C.-S. Lin and
W.-D. Cheng First-principles simulations of two
photon absorption spectra of dynamic
structural chromophores in green
fluorescent protein . . . . . . . . . . 2607--2614
De-Heng Shi and
Wen-Tao Li and
Jin-Feng Sun and
Zun-Lue Zhu and
Yu-Fang Liu Spectroscopic constants and molecular
properties of the X$^2$ $\Pi$ and a$^4$
$\Sigma^-$ electronic states of the SiF
radical . . . . . . . . . . . . . . . . 2615--2622
S. M. Azami and
M. Kheirmand and
G. Rezaei Local angular momentum as ring strain
descriptor . . . . . . . . . . . . . . . 2623--2626
Xiaoxu Jiang and
Xinlu Cheng and
Guanyu Chen and
Hong Zhang Diffusion Monte Carlo study of the
hydrogen molecules adsorbed on
C$_4$H$_3$Li . . . . . . . . . . . . . . 2627--2631
Burke Ritchie Calculation of a divergence-free Lamb
shift . . . . . . . . . . . . . . . . . 2632--2636
Alejandro Morales-Bayuelo and
Juan Torres and
Ricardo Vivas-Reyes Quantum molecular similarity analysis
and quantitative definition of
catecholamines with respect to biogenic
monoamines associated: Scale alpha and
beta of quantitative convergence . . . . 2637--2642
Mikhayl F. Budyka Does one-photon photocyclization of
trans-diarylethylenes involve adiabatic
trans-to-cis photoisomerization?
Potential energy surface calculations
for 1-styrylnaphthalene . . . . . . . . 2643--2649
Liliana Mammino and
Mwadham M. Kabanda Computational study of the patterns of
weaker intramolecular hydrogen bonds
stabilizing acylphloroglucinols . . . . 2650--2658
Andrii O. Gerasov and
Iffat H. Nayyar and
Artëm E. Masunov and
Olga V. Przhonska and
Olexiy D. Kachkovsky and
Dmytro O. Melnyk and
Olexiy B. Ryabitsky and
Olexander O. Viniychuk Solitonic waves in polyene dications and
principles of charge carrier
localization in $\pi$-conjugated organic
materials . . . . . . . . . . . . . . . 2659--2667
S. Arif and
Iftikhar Ahmad and
B. Amin and
M. Maqbool Robust half-metallicity of AlCoN and
AlNiN . . . . . . . . . . . . . . . . . 2668--2674
Reza Izadi Najafabadi and
Mohammad Reza Housaindokht and
Mohammad Sadegh Sadeghi Googheri and
Mohsen Sargolzaei and
Mohammad Izadyar The influence of hydrophobic amino acid
side groups on the acidity of the
aromatic imidazole ring of histidine: a
theoretical study . . . . . . . . . . . 2675--2680
Alejandro Morales-Bayuelo and
Rosa Baldiris and
Juan Torres and
Juan E. Torres and
Ricardo Vivas-Reyes Theoretical study of the chemical
reactivity and molecular quantum
similarity in a series of derivatives of
2-adamantyl-thiazolidine-4-one using
density functional theory and the
topo-geometrical superposition approach 2681--2687
S. Fritzsche Relativistic many-body theory: a new
field-theoretical approach . . . . . . . 2688--2689
Jens Peder Dahl and
Thomas Jòrgensen Erratum: On the Dirac--Kepler problem.
The Johnson--Lippmann operator,
supersymmetry, and normal-mode
representations . . . . . . . . . . . . 2690--2690
Mykhaylo Krykunov Impurity Hamiltonian for transition
metal complexes based on the exact
exchange for correlated electrons hybrid
functional . . . . . . . . . . . . . . . 2691--2700
M. Hamzavi and
A. A. Rajabi and
K.-E. Thylwe The rotation-vibration spectrum of
diatomic molecules with the Tietz--Hua
rotating oscillator . . . . . . . . . . 2701--2705
Sabyasachi Kar and
Y. K. Ho Dispersion coefficients for Li$^+$--H
and Li$^+$--He systems with Coulomb and
screened Coulomb potentials . . . . . . 2706--2709
Ai-Jie Zhang and
Guo-Zhong He The investigation of nonadiabatic
effects for the N $+$ ND $\rightarrow$
N$_2$ + D reaction . . . . . . . . . . . 2710--2714
Patrick Chaquin and
Claudine Gutlé One-, two-, and three-electron bonding:
an ``in vitro'' theoretical study using
noninteger nuclear charges evidences the
crucial role of electronegativity in the
strength of symmetrical bonds . . . . . 2715--2723
Riadh Dardouri and
Khaled Issa and
Brahim Oujia and
Florent Xavier Gadéa Theoretical study of the electronic
structure of LiX and NaX (X $=$ Rb, Cs)
molecules . . . . . . . . . . . . . . . 2724--2734
S. N. Derrar and
M. Sekkal-Rahal and
K. Guemra and
P. Derreumaux Theoretical study on a series of
push--pull molecules grafted on
methacrylate copolymers serving for
nonlinear optics . . . . . . . . . . . . 2735--2742
Ahmad S. Shalabi and
Safaa Abdel Aal and
Wael S. Abdel Halim and
Noha Abdullah Spin quenching of Mn in complexes and CO
binding with Mn deposited on MgO and CaO
supports: DFT calculations . . . . . . . 2743--2751
Melissa S. Caetano and
Teodorico C. Ramalho and
Douglas F. Botrel and
Elaine F. F. da Cunha and
Walclee Carvalho de Mello Understanding the inactivation process
of organophosphorus herbicides: a DFT
study of glyphosate metallic complexes
with Zn$^{2+}$, Ca$^{2+}$, Mg$^{2+}$,
Cu$^{2+}$, Co$^{3+}$, Fe$^{3+}$,
Cr$^{3+}$, and Al$^{3+}$ . . . . . . . . 2752--2762
Andre D. Bandrauk Book Review: \booktitleAdvances in
quantum chemistry: Unstable states in
the continuous spectra. Part 1, edited
by C. A. Nicolaides and E. Brändas . . . 2763--2763
Erkki J. Brändas Book Review: \booktitleNon-Hermitean
quantum mechanics, by Nimrod Moiseyev 2764--2765
Y. X. Yao and
C. Z. Wang and
K. M. Ho The benchmark of Gutzwiller density
functional theory in hydrogen systems 2766--2766
Anita Das and
Debasis Mukhopadhyay The adiabatic-to-diabatic transformation
angle and topological phases for
strongly interacting states: Solution
with four states . . . . . . . . . . . . 2767--2774
Hanife Saraço\uglu and
Alaaddin Cukurovali Experimental and quantum chemical
calculational studies on
N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N$^\prime$-pyridin-3ylmethylene-hydrazine 2775--2781
Heidar Raissi and
Mehdi Yoosefian and
Fariba Mollania Comprehensive study of the interaction
between hydrogen halides and methanol
derivatives . . . . . . . . . . . . . . 2782--2786
Lakshmipathi Senthilkumar and
Tapan K. Ghanty and
Ponmalai Kolandaivel and
Swapan K. Ghosh Hydrogen-bonded complexes of nicotine
with simple alcohols . . . . . . . . . . 2787--2793
Guozheng Zhao and
Ming Lu Theoretical investigation on the
structures, densities, and detonation
properties of
polynitrotetraazaoctahydroanthracenes 2794--2800
Edward A. Boudreaux QR--SCMEH--MO calculations on the
complex [Pt(SnCl$_3$)$_5$]$^{3-}$:
Electronic structure, UV-visible
spectrum, magnetic properties, and bond
energy . . . . . . . . . . . . . . . . . 2801--2807
Rafael Mejia-Urueta and
Francisco Nuñez-Zarur and
Ricardo Vivas-Reyes Density functional study on electronic
structures and reactivity in
carbazol-oxadiazole dyads used in
organic light emitting diodes . . . . . 2808--2815
Hai-Feng Yin and
Hong Zhang Quantum mechanical study on plasmon
resonances in small ring clusters . . . 2816--2821
Arnaldo Machado da Silva and
Sumana Chakraborty and
Puspitapallab Chaudhuri Rayleigh light scattering from
hydrogen-bonded dimers of small
astrophysical molecules . . . . . . . . 2822--2827
Elton A. S. Castro and
Ricardo Gargano and
João B. L. Martins Benzene--kaolinite interaction
properties . . . . . . . . . . . . . . . 2828--2831
Shang-Zhi Pu and
Ya-Nan Wang and
Qiang He and
Xue-Pin Liao and
Wen-Hua Zhang and
Bi Shi Molecular level understanding of the
role of aldehyde in
vegetable-aldehyde--collagen
cross-linking reaction . . . . . . . . . 2832--2839
Sandy Pacheco-Ortín and
Ricardo Gaitán Lozano and
Esther Agacino Valdés Possible DNA damage by oxidation
products of guanine: a density
functional and electron propagator
theoretical study . . . . . . . . . . . 2840--2847
Douglas J. Klein and
Eugene S. Kryachko and
Jerzy Leszczynski and
Octavio Novaro and
Jacques Soullard Introduction . . . . . . . . . . . . . . 2849--2856
Douglas J. Klein and
Eugene S. Kryachko I. G. Kaplan: Curriculum vitae . . . . . 2857--2857
Ilya G. Kaplan Early stage of the development of
quantum chemistry without spin and its
recent applications . . . . . . . . . . 2858--2867
Manuel Garcia and
David Alejandro Hernández and
Patricia Guadarrama and
Serguei Fomine Complexes of C60 with cyclic
oligoisothianaphthenes. a theoretical
study . . . . . . . . . . . . . . . . . 2868--2874
John N. Murrell The origins and later developments of
molecular orbital theory . . . . . . . . 2875--2879
Jacob Katriel and
Spyros I. Themelis Hund's rule in the doubly excited states
of the helium isoelectronic . . . . . . 2880--2893
Brian Sutcliffe Some difficulties in considering
rotation motion within the
Born--Oppenheimer approximation for
polyatomic molecules . . . . . . . . . . 2894--2903
Mortko Kozhushner and
Leonid Trakhtenberg Charge transfer in composites
``dielectric $+$ metal nanoparticles'':
Effect of electric and magnetic fields 2904--2914
A. V. Luzanov Some spin and spin-free aspects of
Coulomb correlation in molecules . . . . 2915--2923
Julia Bogdanova and
Olga B. Rodimova Role of diffusion in the violation of
the long-wave approximation in line
wings . . . . . . . . . . . . . . . . . 2924--2931
Yong Q. Li and
António J. C. Varandas Accurate ab initio-based double
many-body expansion adiabatic potential
energy surface for the 2$^2$ A$^\prime$
state of NH$_2$ by extrapolation to the
complete basis set limit . . . . . . . . 2932--2939
Enrico Clementi and
Giorgina Corongiu Nonorthogonal orbitals; the
Hartree--Fock--Heitler--London method
and preliminary applications . . . . . . 2940--2946
Igor Topol and
Jack Collins and
Vladimir Mironov and
Alexander Savitsky and
Alexander Nemukhin Modeling absorption of the kindling
fluorescent protein with the neutral
form of the chromophore . . . . . . . . 2947--2951
Alejandro Ramírez-Solís and
Octavio Novaro Nonadditive effects on the stability of
Be$_3$: a benchmark CASSCF $+$ averaged
quadratic coupled cluster study of the
equilateral and linear symmetrical
configurations . . . . . . . . . . . . . 2952--2956
Boris Tsukerblat and
Andrew Palii and
Juan M. Clemente-Juan and
Alejandro Gaita-Ariño and
Eugenio Coronado A symmetry adapted approach to the
dynamic Jahn--Teller problem:
Application to mixed-valence
polyoxometalate clusters with Keggin
structure . . . . . . . . . . . . . . . 2957--2964
Carmela Valdemoro and
Diego R. Alcoba and
Luis M. Tel Ionization and double-excitations within
the framework of the $G$-particle-hole
hypervirial equation method . . . . . . 2965--2970
Laura Delgado-Tellez and
Alvaro Valdés and
Rita Prosmiti and
Pablo Villarreal and
Gerardo Delgado-Barrio HeI$_2$ interaction potential based on
an interpolation scheme . . . . . . . . 2971--2975
S. P. Dolin and
A. A. Levin and
T. Yu. Mikhailova A novel approach to coupled
proton--phonon macroscopic system in
H-bonded solids with strong low-barrier
hydrogen bonds on the examples of
KH$_2$PO$_4$ and KD$_2$PO$_4$ . . . . . 2976--2979
Anonymous Cover Image, Volume 112, Issue 17 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 17 . . . iii--iv
Olga Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Electronic structure of a beryllium
half-sandwich complex,
Be($\eta^5$\dottedbondC$_5$H$_5$) . . . 2981--2985
Eugene S. Kryachko Modeling molecular interactions by
analytic potentials: Analytic
perturbation treatment . . . . . . . . . 2986--2997
L. P. Pitaevskii On analytical properties of the
diamagnetic permeability in the presence
of the spatial dispersion . . . . . . . 2998--3001
Yu. V. Barsukov and
V. V. Porsev and
A. V. Tulub Comparison of zinc and magnesium
clusters in their reaction with
organochlorides: Toward a molecular
picture of Grignard reagent formation 3002--3007
Oleg A. Zhikol and
Oleg V. Shishkin Estimating stacking interaction energy
using atom in molecules properties:
Homodimers of benzene and pyridine . . . 3008--3017
M. Grether and
M. de Llano and
V. V. Tolmachev A generalized BEC picture of
superconductors . . . . . . . . . . . . 3018--3024
Pablo Garcia-Fernandez and
Isaac B. Bersuker Pseudo Jahn--Teller origin of bending
distortions in Renner--Teller molecules
and its spectroscopic implications . . . 3025--3032
Rubén E. Estrada-Salas and
Hector Barrón and
Ariel A. Valladares and
Miguel José-Yacamán Exploring the surface reactivity of Ag
nanoparticles with antimicrobial
activity: a DFT study . . . . . . . . . 3033--3038
Platon Valerievich Komarov and
Viktor Georgievich Plotnikov Influence of intermolecular interactions
on spectral-luminescent properties of a
polyatomic molecule . . . . . . . . . . 3039--3045
Rafa\l Roszak and
Robert W. Góra and
Szczepan Roszak The theoretical studies of interactions
of the OH$^-$(H$_2$ O)$_n$ clusters
evolution toward the hydroxide anion
hydration . . . . . . . . . . . . . . . 3046--3051
Sergey Ph. Ruzankin and
Igor Lyskov and
Igor L. Zilberberg Net spin and polarization components of
the spin density for the single
determinant in the basis of paired
orbitals . . . . . . . . . . . . . . . . 3052--3058
Alexandra Ya. Freidzon and
Andrei A. Safonov and
Alexander A. Bagaturyants and
Michael V. Alfimov Solvatofluorochromism and twisted
intramolecular charge-transfer state of
the Nile red dye . . . . . . . . . . . . 3059--3067
Fedor Y. Naumkin and
David J. Wales Beryllium cluster cages endohedrally
doped by hydrogen: H$_2$@Be$_n$ ($8 \leq
n \leq 14$) . . . . . . . . . . . . . . 3068--3075
Elena F. Sheka Computational strategy for graphene:
Insight from odd electrons correlation 3076--3090
Lucjan Piela Intermolecular interactions --- From
some general features to conformational
autocatalysis . . . . . . . . . . . . . 3091--3097
S. Wilson and
I. Huba\vc On the representation matrices for the
symmetric group adapted to electron-pair
and electron-group wave functions using
graphical methods of spin algebras . . . 3098--3109
Vladimir Chashchikhin and
Elena Rykova and
Andrei Scherbinin and
Alexander Bagaturyants DFT modeling of band shifts and widths
in the absorption spectrum of a
9-(diphenylamino)acridine/silica
receptor center upon its interaction
with gas-phase NH$_3$, C$_2$H$_5$OH, and
(CH$_3$)$_2$CO molecules . . . . . . . . 3110--3118
M. Ya. Amusia and
L. V. Chernysheva and
E. Z. Liverts Generalized oscillator strength of
endohedral molecules . . . . . . . . . . 3119--3130
Anonymous Cover Image, Volume 112, Issue 18 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 18 . . . iii--iv
Hélio Duarte and
Sylvio Canuto Proceedings of the 16th Brazilian
symposium of theoretical chemistry . . . 3131--3131
Rodrigo C. de M. Oliveira and
Glauco F. Bauerfeldt Implementation of a variational code for
the calculation of rate constants and
application to barrierless dissociation
and radical recombination reactions:
CH$_3$OH $=$ CH$_3$ + OH . . . . . . . . 3132--3140
Márcio Oliveira Alves and
Jessé Moreira Oliveira and
Nelson Henrique Teixeira Lemes and
João Pedro Braga From deflection function to potential
energy: a Firsov approach critical
analysis . . . . . . . . . . . . . . . . 3141--3146
Renata X. D. Nascimento and
Márcia K. D. L. Belarmino and
Nathália B. D. Lima Hydrogen bonds between pyrazine and
RCOOH (R = H, CH$_3$, and C$_6$H$_5$): a
theoretical study . . . . . . . . . . . 3147--3151
Alejandro López-Castillo Prediction of boron--phosphorous
nanographene-like material . . . . . . . 3152--3157
Rubén H. Contreras and
Lucas C. Ducati and
Cláudio F. Tormena Critical analysis of the through-space
transmission of NMR J$_{FH}$ spin--spin
coupling constants . . . . . . . . . . . 3158--3163
Deyse Valverde Gomes de Andrade and
Aristóteles Góes-Neto and
Moacyr Comar Junior and
Alex Gutterres Taranto Comparative modeling and QM/MM studies
of cysteine protease mutant of Theobroma
cacao . . . . . . . . . . . . . . . . . 3164--3168
Mario Barbatti and
Marco Antonio Chaer Nascimento Does the H$^+_5$ hydrogen cluster exist
in dense interstellar clouds? . . . . . 3169--3173
Marek Freindorf and
Elfi Kraka and
Dieter Cremer A comprehensive analysis of hydrogen
bond interactions based on local
vibrational modes . . . . . . . . . . . 3174--3187
Hélio F. Dos Santos and
Mauro L. Franco and
Mateus F. Venâncio and
Dalva E. C. Ferreira and
Cleber P. A. Anconi and
Willian R. Rocha and
Wagner B. De Almeida Prediction of conformational population
of large cycloalkanes using ab initio
correlated methods: Cycloundecane,
cyclododecane, and cyclotridecane . . . 3188--3197
Luiz Alberto Terrabuio and
Roberto L. A. Haiduke Electrostatic potentials and
polarization effects in proton-molecule
interactions by means of multipoles from
the quantum theory of atoms in molecules 3198--3204
Luciano N. Vidal and
Pedro A. M. Vazquez CCSD study of anharmonic Raman cross
sections of fundamental, overtone, and
combination transitions . . . . . . . . 3205--3215
Guilherme Ferreira de Lima and
Cláudio de Oliveira and
Heitor Avelino de Abreu and
Hélio Anderson Duarte Sulfuric and hydrochloric acid
adsorption on the reconstructed sulfur
terminated $(001)$ chalcopyrite surface 3216--3222
João B. L. Martins and
Carlton A. Taft and
Elson Longo and
Elton A. S. de Castro and
Wiliam F. da Cunha and
José R. S. Politi and
Ricardo Gargano ONIOM study of dissociated hydrogen and
water on ZnO surface . . . . . . . . . . 3223--3227
Luiz Fernando Araujo Ferrão and
Orlando Roberto-Neto and
Francisco Bolivar Correto Machado CH$_3$OH $+$ 2H($^2$S$_g$) hydrogen
abstraction reactions occurring in the
presence of a copper tetramer: a DFT
study . . . . . . . . . . . . . . . . . 3228--3233
Mateus J. F. Martins and
Ary R. Ferreira and
Elena Konstantinova and
Heitor A. de Abreu and
Wladmir F. Souza and
Sandra S. X. Chiaro and
Luís G. Dias and
Alexandre A. Leitão Interactions between
1-butyl-3-methylimidazolium
tetrafluoroborate ionic liquid and
$\gamma$-Al$_2$O$_3$ $(100)$ surface
calculated by density functional theory 3234--3239
E. Borges and
D. C. Menezes and
J. P. Braga An ill-posed inverse problem in
enzymatic kinetics: Jack-Bean urease
denaturation by an anionic surfactant 3240--3245
M. K. D. L. Belarmino and
N. B. D. Lima and
M. N. Ramos Hydrogen bonds between acetylene and
formic acid: an ab initio study . . . . 3246--3251
Patrizia Calaminici and
Javier Carmona-Espindola and
Gerald Geudtner and
Andreas M. Köster Static and dynamic polarizability of
C$_{540}$ fullerene . . . . . . . . . . 3252--3255
Nelson H. Morgon Enthalpies of formation of phosphorus
and oxygen compounds determined by the
correlation consistent composite
approach . . . . . . . . . . . . . . . . 3256--3260
Verónica Ferraresi Curotto and
Reinaldo Pis Diez Density functional study on the
geometric features and growing pattern
of B$_n$P$_m$ clusters with $n =
1$--$4$, $m = 1$--$4$, $n + m \leq 5$ 3261--3268
Daniely Verônica Viana Cardoso and
Luiz Fernando de Araújo Ferrão and
Rene Felipe Keidel Spada and
Orlando Roberto-Neto and
Francisco Bolivar Correto Machado O($^3$P) $+$ CH$_3$SH reactions:
Structures, energetics, and kinetics . . 3269--3275
Anonymous Cover Image, Volume 112, Issue 19 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 19 . . . iii--iv
Wenli Zou and
Michael Filatov and
Dieter Cremer Bond pseudorotation, Jahn--Teller, and
pseudo-Jahn--Teller effects in the
cyclopentadienyl cation and its
pentahalogeno derivatives . . . . . . . 3277--3288
María Florencia Martini and
Edgardo Aníbal Disalvo and
Mónica Pickholz Nicotinamide and picolinamide in
phospholipid monolayers . . . . . . . . 3289--3295
Paulo Augusto Netz Benzothiadiazoles as DNA intercalators:
Docking and simulation . . . . . . . . . 3296--3302
F. Fantuzzi and
L. Baptista and
A. B. Rocha and
H. M. Boechat-Roberty Positive molecular ions and ion-neutral
complexes in the gas phase: Structure
and stability of
C$_2$H$_4$O$_2^{+\cdot}$ and
C$_2$H$_4$O$_2^{2+}$ isomers . . . . . . 3303--3311
Caroline Jaskulski Rupp and
Jussane Rossato and
Rogério José Baierle First-principles study of oxidized
BC$_2$ N nanotubes . . . . . . . . . . . 3312--3319
Gabriel Costa A. da Hora and
Ricardo L. Longo and
João Bosco P. da Silva Calculations of structures and reaction
energy profiles of As$_2$O$_3$ and
As$_4$O$_6$ species by quantum chemical
methods . . . . . . . . . . . . . . . . 3320--3324
Paulo Cesar Peres de Andrade Probability current in protein electron
transfer: Löwdin population analysis . . 3325--3332
Ana Paula Carregal and
Moacyr Comar Jr. and
Stênio Nunes Alves and
João Máximo de Siqueira and
Luciana A. Lima and
Alex Gutterres Taranto Inverse virtual screening studies of
selected natural compounds from cerrado 3333--3340
M. Florencia Martini and
Mónica Pickholz Molecular dynamics study of uncharged
bupivacaine enantiomers in phospholipid
bilayers . . . . . . . . . . . . . . . . 3341--3345
Marcelo O. Rodrigues and
Marcos V. de Paula and
Kaline A. Wanderley and
Iane B. Vasconcelos and
Severino Alves Jr. and
Thereza A. Soares Metal organic frameworks for drug
delivery and environmental remediation:
a molecular docking approach . . . . . . 3346--3355
Antonio Anderson Freitas Pinheiro and
Alex Gutterres Taranto and
Angelo Amâncio Duarte and
Aristóteles Góes Neto and
Braz Tavares da Hora Júnior and
Gonçalo Amarante Guimarães Pereira and
Manoelito Coelho dos Santos Júnior and
Sandra Aparecida de Assis Homology modeling studies of
beta(1,3)-D-glucan synthase of
\bionameMoniliophthora perniciosa . . . 3356--3363
N. B. H. Lozano and
K. C. Weber and
K. M. Honorio and
R. V. C. Guido and
A. D. Andricopulo and
A. B. F. Da Silva Theoretical models for the
antitrypanosomal activity of
thiosemicarbazone derivatives . . . . . 3364--3370
W. F. D. Angelotti and
W. R. Batista and
A. C. Granato Vertical triple ionization with
diffusion quantum Monte Carlo . . . . . 3371--3373
Kely Medeiros Turra and
Kerly Fernanda Mesquita Pasqualoto and
Silvia Berlanga de Moraes Barros A novel set of $\beta$-N-biaryl ether
sulfonamide hydroxamates as potential
MMPs inhibitors: Molecular dynamics
simulations and molecular properties
evaluation . . . . . . . . . . . . . . . 3374--3389
Franco Henrique Andrade Leite and
José Walkimar de Mesquita Carneiro and
Martha Teixeira de Araujo and
Moacyr Comar Jr. and
Alex Gutterres Taranto Docking between natural peroxides and
heme group by parametric method $6$ . . 3390--3397
José Rogério Araújo Silva and
Jerônimo Lameira and
Cláudio Nahum Alves Insights for design of
\bionameTrypanosoma cruzi GAPDH
inhibitors: a QM/MM MD study of
1,3-bisphospo-D-glyceric acid analogs 3398--3402
Nathália Magalhães Paixão and
Lucas Fagundes Esteves and
Cleber Paulo Andrada Anconi and
Clebio Soares Nascimento Jr. and
Wagner Batista De Almeida and
Hélio Ferreira Dos Santos and
Luiz Antônio Sodré Costa Theoretical study of inclusion of a
dinuclear platinum(II) complex in
$\alpha$, $\beta$, and
$\gamma$-cyclodextrins . . . . . . . . . 3403--3408
Luiz A. C. Malbouisson and
Micael D. de Andrade and
Antonio M. de C. Sobrinho Quadrupole moment of the hydrogen
fluoride using the multireference
Hartree--Fock CI method . . . . . . . . 3409--3413
Luísa Silva Nangi dos Santos and
Milton Taidi Sonoda and
Roseli Aparecida da Silva Gomes and
Odonírio Abrahão, Jr. Molecular modeling of bioactive
neuropeptides: Substrates of angiotensin
I-converting enzyme . . . . . . . . . . 3414--3420
Thays C. M. Leite and
Ana L. F. de Barros and
Glaucio B. Ferreira and
Antonio C. O. Guerra and
Cássia C. Turci Photoabsorption spectroscopy of dimethyl
sulfoxide at the O1s, C1s, S2s, and S2p
regions: a comparison with acetone . . . 3421--3433
Cristina Aparecida Barboza and
Pedro Antonio Muniz Vazquez and
Desmond Mac-Leod Carey and
Ramiro Arratia-Perez A TD--DFT basis set and density
functional assessment for the
calculation of electronic excitation
energies of fluorene . . . . . . . . . . 3434--3438
Anonymous Cover Image, Volume 112, Issue 20 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 20 . . . iii--iv
J. Raúl Álvarez-Idaboy and
Marcelo Galván and
Alberto Vela and
Claudio M. Zicovich-Wilson Special Issue: Mexican Theoretical
Physical Chemistry Meetings . . . . . . 3439--3440
Adriana Pérez-González and
Annia Galano On the $^\cdot$OH and $^\cdot$OOH
scavenging activity of
3-methyl-1-pyridin-2-yl-5-pyrazolone:
Comparisons with its parent compound,
edaravone . . . . . . . . . . . . . . . 3441--3448
Aida Mariana Rebollar-Zepeda and
Annia Galano First principles calculations of pK$_a$
values of amines in aqueous solution:
Application to neurotransmitters . . . . 3449--3460
Javier Carmona-Espíndola and
Roberto Flores-Moreno and
Andreas M. Köster Static and dynamic first
hyperpolarizabilities from
time-dependent auxiliary density
perturbation theory . . . . . . . . . . 3461--3471
Jorge Rafael León-Carmona and
Annia Galano Free radical scavenging activity of
caffeine's metabolites . . . . . . . . . 3472--3478
Romina Castañeda-Arriaga and
J. Raul Alvarez-Idaboy Influence of the methylation degree on
the rate constants of the $^\cdot$OH
addition to alkenes and its temperature
dependence . . . . . . . . . . . . . . . 3479--3483
Alejandro Ramírez-Solís and
Laurent Maron Nonharmonic vibrational effects in
HgClOH: an MP2 Born--Oppenheimer
molecular dynamics study . . . . . . . . 3484--3489
Emilio Orgaz and
Andrea Aburto Hydrogen--hydrogen interaction in the
LaNiInH$_{4\slash 3}$ hydride . . . . . 3490--3497
M. Sánchez-Castellanos and
R. Lemus and
M. Carvajal and
F. Pérez-Bernal The potential energy surface of CO$_2$
from an algebraic approach . . . . . . . 3498--3507
Moises Cordova-Gomez and
Cristina Iuga and
Juan Raúl Alvarez-Idaboy Mechanisms and rate constants in the
atmospheric oxidation of saturated
esters by hydroxyl radicals: a
theoretical study . . . . . . . . . . . 3508--3515
Francisco J. Tenorio and
Roberto Sato-Berrú and
José M. Saniger and
Ana Martínez Is the donor--acceptor electronegativity
a good indicator for the surface
enhanced Raman scattering (SERS)? . . . 3516--3524
Alexander Pérez de la Luz and
Cristina Iuga and
Juan Raúl Alvarez-Idaboy and
Elba Ortíz and
Annik Vivier-Bunge Tropospheric degradation of ethylene
glycol monovinyl and divinyl ethers: a
mechanistic and kinetic study . . . . . 3525--3534
A. Ramírez-Solís The electronic spectrum of AgBr$_2$: Ab
initio benchmark calculations on the
$^2\Pi_u$ and $^2\Sigma_u^+$ charge
transfer states including spin-orbit
effects . . . . . . . . . . . . . . . . 3535--3542
Claudio M. Zicovich-Wilson and
Alessandro Erba Beyond Wigner's theorems: the role of
symmetry equivalences in quantum systems 3543--3551
Guillermo Nieto-Malagón and
Julio M. Hernández-Pérez and
Rubicelia Vargas and
Jorge Garza Electrostatic potential effects of
$\beta$-cyclodextrin on optical
properties of the
4-dimethyl-aminobenzonitrile . . . . . . 3552--3557
Anonymous Cover Image, Volume 112, Issue 21 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 21 . . . iii--iv
A. Ramírez-Solís The molecular structure of AgBr$_2$ and
AgBr$_2^+$. A benchmark CASSCF, CASPT2,
and averaged coupled pair functional
study . . . . . . . . . . . . . . . . . 3559--3563
Mariano Méndez and
Andrés Cedillo Stability and bonding in the
borane--H$_2$ complexes . . . . . . . . 3564--3569
José S. Durand-Niconoff and
Luis Cruz-Kuri and
Jesús S. Cruz-Sánchez and
Myrna H. Matus and
Fernando R. Ramos-Morales Relationship between local reactivity
indices and the Hammett constant for
isatoic anhydride and its derivatives 3570--3577
Rodolfo O. Esquivel and
Moyocoyani Molina-Espíritu and
Jesús S. Dehesa and
Juan Carlos Angulo and
Juan Antolín Concurrent phenomena at the transition
region of selected elementary chemical
reactions: an information-theoretical
complexity analysis . . . . . . . . . . 3578--3586
Hilda Santillán-Vargas and
José-Zeferino Ramírez and
Jorge Garza and
Rubicelia Vargas Density-functional-theory study of
$\alpha$-cyclodextrin inclusion
complexes . . . . . . . . . . . . . . . 3587--3593
Jorge M. del Campo and
José L. Gázquez and
Rodrigo J. Alvarez-Mendez and
Alberto Vela The reduced density gradient in atoms 3594--3598
Diego Valencia and
Laura Peña and
Isidoro García-Cruz Reaction mechanism of hydrogenation and
direct desulfurization routes of
dibenzothiophene-like compounds: a
density functional theory study . . . . 3599--3605
Andrea Aburto and
Emilio Orgaz Hydrogen site occupation and electronic
structure in the La$_2$Ni$_2$In
intermetallic and hydrides . . . . . . . 3606--3611
Joel Ireta Microsolvation effects on the stability
of polyalanine in extended and
polyproline II conformation . . . . . . 3612--3617
Felipe Aparicio and
Nelly González-Rivas and
Joel Ireta and
Arturo Rojo and
Laura I. Escobar and
Andrés Cedillo and
Marcelo Galván Soft--soft interactions in the
protein--protein recognition process:
the K$^+$ channel-charybdotoxin case . . 3618--3623
Patrizia Calaminici and
Victor Daniel Domínguez-Soria and
Andreas M. Köster Comparison of molecular graphs of
Li$_n$, Na$_n$ and Cu$_n$ ($n = 2$--$5$)
clusters obtained from the density and
the molecular electrostatic potential 3624--3629
Minhhuy Hô and
Ramón Hernández-Lamoneda Theoretical study of the agostic bond in
Me$_2$ Al(tBu$_2$ pz)$_2$Li(THF) . . . . 3630--3636
Marco Franco-Pérez and
Luis I. Reyes-García and
Rosario Moya-Hernández and
Rodolfo Gómez-Balderas UV--Visible properties of oxicams in
solution: a TD--DFT and experimental
study . . . . . . . . . . . . . . . . . 3637--3645
Claudia Briones-Jurado and
Pablo de la Mora and
Esther Agacino-Valdés Density functional theory study of
Au$_n$ ($n = 1$--$5$) clusters supported
on montmorillonite . . . . . . . . . . . 3646--3654
Graciela Bravo-Pérez and
Humberto Saint-Martin A theoretical study of the confinement
of methane in water clusters . . . . . . 3655--3660
Anonymous Cover Image, Volume 112, Issue 22 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 22 . . . iii--iv
Christoph R. Jacob and
Markus Reiher Spin in density-functional theory . . . 3661--3684
Dafang Ji and
Yongcheng Wang and
Yanzi Jin and
Lngling Lv and
Cuilan Wang and
Jingyan Nian A two-state reactivity rationale for the
reaction of Ta atom with acetonitrile in
the gas phase . . . . . . . . . . . . . 3685--3690
Mwadham M. Kabanda and
Liliana Mammino The conformational preferences of
acylphloroglucinols --- a promising
class of biologically active compounds 3691--3702
Steven A. Alexander and
Robert L. Coldwell Vibrational energies of H$_2^+$ using
fully nonadiabatic wavefunctions . . . . 3703--3705
H. Hassanabadi and
B. H. Yazarloo and
S. Zarrinkamar and
M. Solaimani Approximate analytical versus numerical
solutions of Schrödinger equation under
molecular Hua potential . . . . . . . . 3706--3710
Henk M. Buck Mechanistic models for the
intramolecular
hydroxycarbene--formaldehyde conversion
and their intermolecular interactions:
Theory and chemistry of radicals, mono-,
and dications of hydroxycarbene and
related configurations . . . . . . . . . 3711--3719
Anonymous Cover Image, Volume 112, Issue 23 . . . i--ii
N. Y. Öhrn and
J. R. Sabin Special Issue: 2012 Sanibel Symposium 3721--3721
Burke Ritchie and
Charles A. Weatherford Algebra of physical space and the
geometric spacetime solution of Dirac's
equation . . . . . . . . . . . . . . . . 3722--3728
Jose R. Mora and
Jesus Lezama and
Neydher Berroteran and
Tania Cordova and
Gabriel Chuchani Density functional theory and ab initio
study on the reaction mechanisms of the
homogeneous, unimolecular elimination
kinetics of selected 1-chloroalkenes in
the gas phase . . . . . . . . . . . . . 3729--3738
Vishesha Patel and
Svetlana A. Malinovskaya Realization of population inversion
under nonadiabatic conditions induced by
the coupling between vibrational modes
via Raman fields . . . . . . . . . . . . 3739--3743
Vladimir S. Malinovsky and
Sergey Rudin Geometric single-qubit gates for an
electron spin in a quantum dot . . . . . 3744--3749
Yu Komatsu and
Masaki Fukuda and
Hironao Yamada and
Shuhei Kawamoto and
Takeshi Miyakawa and
Ryota Morikawa and
Masako Takasu and
Satoshi Yokojima and
Satoshi Akanuma and
Akihiko Yamagishi Constructing protein nano-fiber and
estimation of the electronic state
around metal ions . . . . . . . . . . . 3750--3755
Yu Takano and
Orio Okuyama and
Yasuteru Shigeta and
Haruki Nakamura Density functional studies of the
structural variety of the Cu$_2$S$_2$
core of the Cu$_A$ site . . . . . . . . 3756--3762
Frédéric B. Anne and
Nicolas Galland and
Denis Jacquemin Computing redox potentials for dyes used
in $p$-type dye-sensitized solar cells 3763--3768
Paul G. Seybold and
W. C. Kreye Theoretical estimation of the acidities
of alcohols and azoles in gas phase,
DMSO, and water . . . . . . . . . . . . 3769--3776
Taku Onishi A material design on new sodium ion
conductor for sodium-sulfur battery. I.
NaAlO(CN)$_2$ and Na$_x$Al$_{1-x/3}$
(CN)$_3$ perovskite . . . . . . . . . . 3777--3781
Paul W. Chun Beyond the thermal set point:
Significance of the compensatory
temperatures of water vapor condensation
in biological interactions . . . . . . . 3782--3790
Kazutomo Kawaguchi and
Hiroyuki Takagi and
Masashi Iwayama and
Megumi Nishimura and
Takeshi Miyakawa and
Hiroaki Saito and
Masako Takasu and
Hidemi Nagao Molecular dynamics analyses of the
dissociation process of ADP from Hsp90 3791--3795
A. C. Cancio and
Chris E. Wagner and
Shaun A. Wood Laplacian-based models for the exchange
energy . . . . . . . . . . . . . . . . . 3796--3806
Tania Córdova-Sintjago and
Rajeev Sakhuja and
Krishnakanth Kondabolu and
Clinton E. Canal and
Raymond G. Booth Molecular determinants for ligand
binding at serotonin 5-HT$_{2A}$ and
5-HT$_{2C}$ GPCRs: Experimental affinity
results analyzed by molecular modeling
and ligand docking studies . . . . . . . 3807--3814
J. J. Peña and
J. Morales and
J. García-Martínez and
J. García-Ravelo Unified treatment of exactly solvable
quantum potentials with confluent
hypergeometric eigenfunctions:
Generalized potentials . . . . . . . . . 3815--3821
Jonathan C. Boettger Theoretical calculation of the
zero-temperature isotherm and phase
stability of silver up to 2 Gbar using
the linear combinations of Gaussian type
orbitals method . . . . . . . . . . . . 3822--3828
Kimichika Fukushima and
Yukio Ugawa and
Hiroshi Endo and
Yoshihisa Shindo and
Isao Tatewaki and
Kazuo Haga and
Masaaki Inoue Molecular dynamics approach to
sodium-water reaction compensating
macroscopic heat and mass flow dynamics
for LMFBR safety . . . . . . . . . . . . 3829--3833
Hiroaki Saito and
Masashi Iwayama and
Hiroyuki Takagi and
Megumi Nishimura and
Takeshi Miyakawa and
Kazutomo Kawaguchi and
Masako Takasu and
Taku Mizukami and
Hidemi Nagao Molecular dynamics study of gramicidin A
in lipid bilayer: Structure and lateral
pressure profile . . . . . . . . . . . . 3834--3839
Olga Dolgounitcheva and
Viatcheslav G. Zakrzewski and
Joseph Vincent Ortiz Electron detachment energies of aqueous
and cluster halide anions from electron
propagator calculations with the
polarizable continuum model . . . . . . 3840--3848
K. Yamaguchi and
S. Yamanaka and
H. Isobe and
K. Tanaka and
N. Ueyama Spin Hamiltonian models for artificial
and native water splitting systems
revealed by hybrid DFT calculations.
Oxygen activation by high-valent Mn and
Ru ions . . . . . . . . . . . . . . . . 3849--3866
Yuchi Zhang and
Dmitri S. Kilin Computational modeling of wet TiO$_2$
(001) anatase surfaces functionalized by
transition metal doping . . . . . . . . 3867--3873
Stephanie Jensen and
Dmitri Kilin Anatase (100) thin film surface
computational model for
photoelectrochemical cell . . . . . . . 3874--3878
Jiangchao Chen and
Andrew Schmitz and
Dmitri S. Kilin Computational simulation of the $p$-$n$
doped silicon quantum dot . . . . . . . 3879--3888
Ge Yao and
Mary T. Berry and
P. Stanley May and
Dmitri S. Kilin Optical properties of host material for
phosphor computational modeling . . . . 3889--3895
Qingguo Meng and
P. Stanley May and
Mary T. Berry and
Dmitri Kilin Sequential hydrogen dissociation from a
charged Pt$_{13}$H$_{24}$ cluster
modeled by ab initio molecular dynamics 3896--3903
Anonymous Cover Image, Volume 112, Issue 24 . . . i--ii
Anonymous Inside Cover, Volume 112, Issue 24 . . . iii--iv
Matteo Cavalleri Quantum chemistry reloaded . . . . . . . 1--1
Marcel Swart Spin states of (bio)inorganic systems:
Successes and pitfalls . . . . . . . . . 2--7
Moritz P. Haag and
Markus Reiher Real-time quantum chemistry . . . . . . 8--20
J. Grant Hill Gaussian basis sets for molecular
applications . . . . . . . . . . . . . . 21--34
Cheng Cheng and
Li Sheng Ab-Initio study of helium--small carbon
cage systems . . . . . . . . . . . . . . 35--38
Chia-Chun Chou and
Robert E. Wyatt Time-dependent Schrödinger equation with
Markovian outgoing wave boundary
conditions: Applications to quantum
tunneling dynamics and photoionization 39--44
Luís Pinto da Silva and
Joaquim C. G. Esteves da Silva Analysis of the performance of DFT
functionals in the study of light
emission by oxyluciferin analogs . . . . 45--51
Guillermo Ramírez and
Rafael López and
Ignacio Ema and
Jaime Fernández Rico A note on atomic density . . . . . . . . 52--55
Amarjeet Yadav and
P. C. Mishra Reactivities of hydroxyl and perhydroxyl
radicals toward cytosine and thymine: a
comparative study . . . . . . . . . . . 56--62
Jessica L. Kroger and
Joel R. Fried and
Adam A. Skelton Computational simulations of hydrolysis
of phosphazene oligomer utilizing
atom-centered density matrix propagation 63--70
Daniel Gebremedhin and
Charles Weatherford Canonical two-range addition theorem for
Slater-type orbitals . . . . . . . . . . 71--75
Adam J. Proud and
Michael P. Walker and
Jason K. Pearson The analysis of polarization effects on
the interelectronic separations in the
atoms and molecules of the G1 test set 76--82
Anonymous Cover Image, Volume 113, Issue 1 . . . . i--ii
Anonymous Inside Cover, Volume 113, Issue 1 . . . iii--iv
Benjamin G. Janesko Perspectives: Rung 3.5 density
functionals: Another step on Jacob's
ladder . . . . . . . . . . . . . . . . . 83--88
Wenhua Zhang and
Zhenyu Li and
Bing Wang and
Jinlong Yang Perspectives: Scanning tunneling
microscopy and density functional theory
combined studies of rutile TiO$_2$ (1 1
0) surface chemistry: Watch surface
processes at the atomic scale . . . . . 89--95
Kieron Burke and
Lucas O. Wagner Tutorial Reviews: DFT in a nutshell . . 96--101
David L. Cooper and
Robert Ponec Bond formation in diatomic transition
metal hydrides: Insights from the
analysis of domain-averaged Fermi holes 102--111
Willian Hermoso and
Naziah B. Jaufeerally and
Ponnadurai Ramasami and
Fernando R. Ornellas Exploring new species on the [H, S, Se,
Cl] potential energy surface . . . . . . 112--118
Ki Chul Kim Crystal structures and thermodynamic
investigations of NaSc(BH$_4$ )$_4$ from
first-principles calculations . . . . . 119--124
Makoto Hatakeyama and
Takako Mashiko and
Hisanao Hazama and
Kunio Awazu and
Masanori Tachikawa Theoretical analysis of correlation
between ionization threshold fluence in
IR-MALDI and IR absorption spectrum of
matrix molecules . . . . . . . . . . . . 125--129
Bhavesh K. Shandilya and
Manabendra Sarma and
Satrajit Adhikari and
Manoj K. Mishra Time dependent wave packet treatment of
$^2 \Pi_g$ N$_2^-$ and $^3 \Sigma^-$
NO$^-$ shape resonances using
two-dimensional surfaces for
electron-N$_2$ and NO interactions . . . 130--138
Vikas Current-density functional study of the
HeH$^+$ molecular ion under a strong
ultrashort magnetic field . . . . . . . 139--147
Yongseon Kim and
Jaehyuk Lim and
Shinhoo Kang Investigation on the dissolution of Mn
ions from LiMn$_2$O$_4$ cathode in the
application of lithium ion batteries:
First principle molecular orbital method 148--154
Luigi Delle Site and
Luca M. Ghiringhelli and
David M. Ceperley Electronic energy functionals:
Levy--Lieb principle within the ground
state path integral quantum Monte Carlo 155--160
Katsuhisa Ohta Nonsingular constraints in
time-dependent variational principle for
parametrized wave functions . . . . . . 161--170
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 2 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 2 . . . . i--ii
Hiromi Nakai and
Kazunari Yoshizawa and
Koji Ando and
Takahito Nakajima and
Erkki J. Brändas Preface: Special Issue: Seventh Congress
of the International Society for
Theoretical Chemical Physics . . . . . . 171--172
Erkki J. Brändas Concepts and Fundamental Methods in
Quantum Chemistry: Arrows of time and
fundamental symmetries in chemical
physics . . . . . . . . . . . . . . . . 173--184
Tamás Zoboki and
Péter Jeszenszki and
Péeter R. Surján Concepts and Fundamental Methods in
Quantum Chemistry: Composite particles
in quantum chemistry: From two-electron
bonds to cold atoms . . . . . . . . . . 185--189
Kazuhide Ichikawa and
Masahiro Fukuda and
Akitomo Tachibana Concepts and Fundamental Methods in
Quantum Chemistry: Study of simulation
method of time evolution in rigged QED 190--202
Werner Kutzelnigg Frontiers in Wave Function Theory:
Expansion of a wave function in a
Gaussian basis. I. Local versus global
approximation . . . . . . . . . . . . . 203--217
Takeshi Yoshikawa and
Masato Kobayashi and
Hiromi Nakai Frontiers in Wave Function Theory:
Divide-and-conquer-based symmetry
adapted cluster method: Synergistic
effect of subsystem fragmentation and
configuration selection . . . . . . . . 218--223
David P. Tew and
Christof Hättig Frontiers in Wave Function Theory: Pair
natural orbitals in explicitly
correlated second-order Mòller--Plesset
theory . . . . . . . . . . . . . . . . . 224--229
Péter R. Nagy and
Ágnes Szabados Frontiers in Wave Function Theory:
Unitary perturbation theory applied to
multiconfigurational reference functions 230--238
Moto Tarumi and
Masato Kobayashi and
Hiromi Nakai Frontiers in Wave Function Theory:
Accelerating convergence in the
antisymmetric product of strongly
orthogonal geminals method . . . . . . . 239--244
Yutaka Imamura and
Rie Kobayashi and
Hiromi Nakai Frontiers in Density Functional Theory:
Linearity condition for orbital energies
in density functional theory (IV):
Determination of range-determining
parameter . . . . . . . . . . . . . . . 245--251
Takuya Minami and
Soichi Ito and
Masayoshi Nakano Frontiers in Density Functional Theory:
Functional dependence of excitation
energy for pentacene/C$_{60}$ model
complex in the nonempirically tuned
long-range corrected density functional
theory . . . . . . . . . . . . . . . . . 252--256
Yasuhiro Ikabata and
Takeshi Sato and
Hiromi Nakai Frontiers in Density Functional Theory:
Self-consistent field treatment and
analytical energy gradient of local
response dispersion method . . . . . . . 257--262
Chunping Hu and
Ryo Komakura and
Zhengcao Li and
Kazuyuki Watanabe Frontiers in Density Functional Theory:
TDDFT study on quantization behaviors of
nonadiabatic couplings in polyatomic
systems . . . . . . . . . . . . . . . . 263--271
Michinori Sumimoto and
Yukio Kawashima and
Daisuke Yokogawa and
Kenji Hori and
Hitoshi Fujimoto Frontiers in Density Functional Theory:
Influences of dispersion and long-range
corrections on molecular structures of
three types of lithium phthalocyanine
dimer . . . . . . . . . . . . . . . . . 272--276
Philip E. Hoggan Computational Quantum Chemistry: Quantum
Monte Carlo simulation of carbon
monoxide reactivity when adsorbed at
metal and oxide catalyst surfaces: Trial
wave-functions with exponential type
basis and quasi-exact three-body
correlation . . . . . . . . . . . . . . 277--285
Tetsuya Kato and
Yukina Yokoi and
Hideo Sekino Computational Quantum Chemistry: Basis
set limit computation of dynamic
polarizability at near-resonance region 286--289
Y. Kitagawa and
N. Yasuda and
H. Hatake and
T. Saito and
Y. Kataoka and
T. Matsui and
T. Kawakami and
S. Yamanaka and
M. Okumura and
K. Yamaguch Computational Quantum Chemistry:
Combination of approximate
spin-projection and spin-restricted
calculations based on ONIOM method for
geometry optimization of large biradical
systems . . . . . . . . . . . . . . . . 290--295
João Pedro Malhado and
Riccardo Spezia and
James T. Hynes Concepts and Fundamental Methods in
Molecular Simulations: Conical
intersection structure and dynamics for
a model protonated Schiff base
photoisomerization in solution . . . . . 296--305
Yonggang Yang and
Oliver Kühn Concepts and Fundamental Methods in
Molecular Simulations: Path integral
approach to the calculation of reaction
rates for a reaction coordinate coupled
to a dual harmonic bath . . . . . . . . 306--315
Craig C. Martens Concepts and Fundamental Methods in
Molecular Simulations: Coherent quantum
processes in thermal and nonequilibrium
environments . . . . . . . . . . . . . . 316--325
Atsushi Horikoshi Concepts and Fundamental Methods in
Molecular Simulations: External source
method for Kubo-transformed quantum
correlation functions . . . . . . . . . 326--329
Seiji Ueno and
Yoshitaka Tanimura and
Seiichiro Ten-no Frontiers in Molecular Simulations:
Molecular dynamics simulation for
infrared spectroscopy with
intramolecular forces from electronic
properties of on-the-fly quantum
chemical calculations . . . . . . . . . 330--335
Koki Ueda and
Shusuke Yamanaka and
Kazuto Nakata and
Masahiro Ehara and
Mitsutaka Okumura and
Kizashi Yamaguchi and
Haruki Nakamura Frontiers in Molecular Simulations:
Linear response function approach for
the boundary problem of QM/MM methods 336--341
Mitsuo Shoji and
Kyohei Hanaoka and
Akimasa Sato and
Daiki Kondo and
Moon Young Yang and
Katsumasa Kamiya and
Kenji Shiraishi Frontiers in Molecular Simulations:
Calculation of the electron transfer
coupling matrix element in diabatic
reactions . . . . . . . . . . . . . . . 342--347
Yasuteru Shigeta and
Tomoya Inui and
Takeshi Baba and
Katsuki Okuno and
Hiroyuki Kuwabara and
Ryohei Kishi and
Masayoshi Nakano Frontiers in Molecular Simulations:
Quantal cumulant mechanics and dynamics
for multidimensional quantum many-body
clusters . . . . . . . . . . . . . . . . 348--355
Junichi Ono and
Kim Hyeon-Deuk and
Koji Ando Frontiers in Molecular Simulations:
Semiquantal molecular dynamics
simulations of hydrogen-bond dynamics in
liquid water using spherical Gaussian
wave packets . . . . . . . . . . . . . . 356--365
Anne B. McCoy Computations of Molecular Structure,
Properties and Spectroscopies: Potential
energy surfaces and properties of
ICN$^-$ and ICN . . . . . . . . . . . . 366--374
Takahide Matsuoka and
Sayo Oonishi and
Satoshi Yabushita Computations of Molecular Structure,
Properties and Spectroscopies:
Theoretical study on angular momentum
polarization parameters, branching
ratios, and anisotropy parameters of
chlorine atoms from Photodissociation of
Iodine Monochloride . . . . . . . . . . 375--381
Katsuhiko Koyanagi and
Yukiumi Kita and
Masanori Tachikawa Computations of Molecular Structure,
Properties and Spectroscopies:
Vibrational enhancement of positron
affinities for nonpolar carbon dioxide
and carbon disulfide molecules:
Multi-component molecular orbital study
for vibrational excited states . . . . . 382--385
Hiroki Otaki and
Koji Ando Computations of Molecular Structure,
Properties and Spectroscopies:
Atoms-in-molecules analysis of the
effect of intermolecular interactions on
dielectric properties in hydrogen-bonded
material 5-bromo-9-hydroxyphenalenone 386--392
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 3 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 3 . . . . i--ii
Hiroyuki Teramae and
Yasuko Y. Maruo Computations of Chemical Reactions and
Dynamics: Theoretical study on the
reaction mechanism of formation of
3,5-diacetyl-1,4-dihydrolutidine . . . . 393--396
Jun Koseki and
Yukiumi Kita and
Shuichi Hiraoka and
Umpei Nagashima and
Masanori Tachikawa Computations of Chemical Reactions and
Dynamics: Temperature dependence of
self-assembled molecular capsules
consisting of gear-shaped amphiphile
molecules with molecular dynamics
simulations . . . . . . . . . . . . . . 397--400
Mia Ledyastuti and
Yunfeng Liang and
Toshifumi Matsuoka Computations of Chemical Reactions and
Dynamics: The first-principles molecular
dynamics study of quartz--water
interface . . . . . . . . . . . . . . . 401--412
Himanshu Mishra and
Robert J. Nielsen and
Shinichi Enami and
Michael R. Hoffmann and
Agustín J. Colussi and
William A. Goddard III Computations of Chemical Reactions and
Dynamics: Quantum chemical insights into
the dissociation of nitric acid on the
surface of aqueous electrolytes . . . . 413--417
Nobuaki Tanaka and
Shigeo Itoh and
Hiromasa Nishikiori Computations of Chemical Reactions and
Dynamics: Density functional theory
studies on the addition and abstraction
reactions of OH radicals with
terephthalate dianions . . . . . . . . . 418--422
Akira Imamura and
Yuriko Aoki Computations of Structures, Properties
and Functions of Complex Systems:
Electronic structures and molecular
structures of polyynes . . . . . . . . . 423--427
Sangita Karanjit and
Karan Bobuatong and
Ryoichi Fukuda and
Masahiro Ehara and
Hidehiro Sakurai Computations of Structures, Properties
and Functions of Complex Systems:
Mechanism of the aerobic oxidation of
methanol to formic acid on Au$_8^-$: a
DFT study . . . . . . . . . . . . . . . 428--436
Mitsutaka Okumura and
Yasuyuki Nakanishi and
Keiji Kinoshita and
Satoru Yamada and
Yasutaka Kitagawa and
Takashi Kawakami and
Shunsuke Yamanaka and
Toru Amaya and
Toshikazu Hirao Computations of Structures, Properties
and Functions of Complex Systems:
Theoretical investigation for the
stability of the concave-bound
cyclopentadienyl iron complex of
sumanene . . . . . . . . . . . . . . . . 437--442
Min Gao and
Andrey Lyalin and
Tetsuya Taketsugu Computations of Structures, Properties
and Functions of Complex Systems: Oxygen
activation and dissociation on h-BN
supported Au atoms . . . . . . . . . . . 443--452
K. Yamaguchi and
S. Yamanaka and
H. Isobe and
T. Saito and
K. Kanda and
Y. Umena and
K. Kawakami and
J.-R. Shen and
N. Kamiya and
M. Okumura and
H. Nakamura and
M. Shoji and
Y. Yoshioka Computational Biochemistry and
Biophysics: The nature of chemical bonds
of the CaMn$_4$O$_5$ cluster in oxygen
evolving complex of photosystem II:
Jahn--Teller distortion and its
suppression by Ca doping in cubane
structures . . . . . . . . . . . . . . . 453--473
Xichen Li and
Eduardo M. Sproviero and
Ulf Ryde and
Victor S. Batista and
Guangju Chen Computational Biochemistry and
Biophysics: Theoretical EXAFS studies of
a model of the oxygen-evolving complex
of photosystem II obtained with the
quantum cluster approach . . . . . . . . 474--478
Manoj Kumar and
Wlodzimierz Galezowski and
Pawel M. Kozlowski Computational Biochemistry and
Biophysics: Computational modeling of
standard reduction potentials of
B$_{12}$ cofactors . . . . . . . . . . . 479--488
Peng Xie and
Hiroyuki Teramae and
Kai Liu and
Yuriko Aoki Computational Biochemistry and
Biophysics: Electronic states of mixed
base pairs systems of DNA and the effect
of base composition and sequences on the
band structures using screw axis
translational symmetry . . . . . . . . . 489--496
Yu Takano and
Kizashi Yamaguchi and
Haruki Nakamura Computational Biochemistry and
Biophysics: Theoretical studies of
electrostatic effect of protein
environment on electronic structures and
chemical indices of the active site of
oxygenated and deoxygenated hemerythrin 497--503
Takao Otsuka and
Tsuyoshi Miyazaki Computational Biochemistry and
Biophysics: a quantum chemistry study of
Ds--Pa unnatural DNA base pair . . . . . 504--509
Patchreenart Saparpakorn and
Masato Kobayashi and
Supa Hannongbua and
Hiromi Nakai Computational Biochemistry and
Biophysics: Divide-and-conquer-based
quantum chemical study for interaction
between HIV-1 reverse transcriptase and
MK-4965 inhibitor . . . . . . . . . . . 510--517
Logan S. Ahlstrom and
Osamu Miyashita Computational Biochemistry and
Biophysics: Comparison of a simulated $
\lambda $ Cro dimer conformational
ensemble to its NMR models . . . . . . . 518--524
K. Yamaguchi and
H. Isobe and
S. Yamanaka and
T. Saito and
K. Kanda and
M. Shoji and
Y. Umena and
K. Kawakami and
J.-R. Shen and
N. Kamiya and
M. Okumura Computational Biochemistry and
Biophysics: Full geometry optimizations
of the mixed-valence
CaMn$_4$O$_4$X(H$_2$O)$_4$ (X $=$ OH or
O) cluster in OEC of PS II: Degree of
symmetry breaking of the labile
Mn\bondX\bondMn bond revealed by several
hybrid DFT calculations . . . . . . . . 525--541
Malinee Promkatkaew and
Songwut Suramitr and
Thitinun Karpkird and
Masahiro Ehara and
Supa Hannongbua Computational Biochemistry and
Biophysics: Absorption and emission
properties of various substituted
cinnamic acids and cinnamates, based on
TDDFT investigation . . . . . . . . . . 542--554
Auradee Punkvang and
Pornpan Pungpo and
Pharit Kamsri and
Dararat Kasamsri and
Apinya Srisupan and
Patchreenart Saparpakorn and
Supa Hannongbua and
Peter Wolschann and
Supakit Prueksaaroon and
Nipawan Pongprom Computational Biochemistry and
Biophysics: Molecular Dynamics
simulations of azanaphthoquinone
annelated pyrrole derivatives as
anticancer agent in DNA duplex . . . . . 555--562
Tsutomu Kawatsu and
Jun-ya Hasegawa Computational Biochemistry and
Biophysics: Excitation energy transfer
in GFP-X-CFP model peptides (X $=$ amino
acids): Direct versus through-bridge
energy transfers . . . . . . . . . . . . 563--568
Nopporn Kaiyawet and
Thanyada Rungrotmongkol and
Supot Hannongbua Computational Biochemistry and
Biophysics: Probable polybasic residues
inserted into the cleavage site of the
highly pathogenic avian influenza A/H5N1
hemagglutinin: Speculation of the next
outbreak in humans . . . . . . . . . . . 569--573
Yasuhiro Shigemitsu Computational Biochemistry and
Biophysics: Quantum chemical study on
molecular-level affinity of DJ-1 binding
compounds . . . . . . . . . . . . . . . 574--579
Julien Idé and
Sébastien Mothy and
Adrien Savoyant and
Alain Fritsch and
Philippe Aurel and
Raphaël Méreau and
Laurent Ducasse and
Jérôme Cornil and
David Beljonne and
Frédéric Castet Computational Meso- and Nano-Science:
Interfacial dipole and band bending in
model pentacene/C$_{60}$ heterojunctions 580--584
Masayoshi Nakano and
Ryohei Kishi and
Hitoshi Fukui and
Takuya Minami and
Kyohei Yoneda and
Shu Minamide and
Yudai Inoue and
Taishi Yamada and
Soichi Ito and
Shabbir Muhammad and
Yasuteru Shigeta and
Takashi Kubo and
Beno\^\it Champagne Computational Meso- and Nano-Science:
Diradicalology in third-order nonlinear
optical systems: Second
hyperpolarizabilities of
acetylene-linked phenalenyl-based
superpolyenes . . . . . . . . . . . . . 585--591
Shabbir Muhammad and
Takuya Minami and
Hitoshi Fukui and
Kyohei Yoneda and
Shu Minamide and
Ryohei Kishi and
Yasuteru Shigeta and
Masayoshi Nakano Computational Meso- and Nano-Science:
Comparative study of diradical
characters and third-order nonlinear
optical properties of linear/cyclic
acenes versus phenylenes . . . . . . . . 592--598
Taku Onishi and
Trygve Helgaker Computational Meso- and Nano-Science: a
theoretical study on the hydrogen
transport mechanism in SrTiO$_3$
perovskite. II. Scandium doping at
titanium site . . . . . . . . . . . . . 599--604
Kyohei Yoneda and
Shu Minamide and
Taishi Yamada and
Soichi Ito and
Takuya Minami and
Ryohei Kishi and
Yasuteru Shigeta and
Masayoshi Nakano Computational Meso- and Nano-Science:
Antidot effects on the open-shell
characters and second
hyperpolarizabilities of rectangular
graphene nanoflakes . . . . . . . . . . 605--611
E. F. Sheka Computational Meso- and Nano-Science:
Why sp$^2$-like nanosilicons should not
form: Insight from quantum chemistry . . 612--618
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 4 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 4 . . . . i--ii
Anonymous Preface: Welcome to the 14th
International Density Functional Theory
Conference . . . . . . . . . . . . . . . 619--619
M. Piris A natural orbital functional based on an
explicit approach of the two-electron
cumulant . . . . . . . . . . . . . . . . 620--630
Tzonka Mineva and
Sailaja Krishnamurty and
Dennis R. Salahub and
Annick Goursot Temperature dependence of the molecular
conformations of dilauroyl
phosphatidylcholine: a density
functional study . . . . . . . . . . . . 631--636
V. N. Glushkov Excited and core-ionized state
calculations with a local potential
expressed in terms of the external
potential . . . . . . . . . . . . . . . 637--642
Aleksandr Pishtshev and
Mihhail Klopov Assessing structural bonding aspects of
multiband superconductors through
impurity-induced local lattice
distortions: a case study on MgB$_2$ . . 643--650
Patricia Barragán and
Rita Prosmiti A DFT-based potential energy surface for
the H cluster . . . . . . . . . . . . . 651--655
J. M. García De La Vega and
J. San Fabián and
R. Crespo-Otero and
R. Suardíaz and
C. Pérez Theoretical DFT Karplus equations: Amino
acid side-chain torsion angle $ \chi_1 $ 656--660
Shaoqing Wang First-principles studies on the impact
of proton disorder on physical
properties of ice . . . . . . . . . . . 661--666
Jacek Karwowski Density functional theory and
multicomponent wave functions . . . . . 667--672
E. Fabiano and
Lucian A. Constantin and
F. Della Sala Testing the broad applicability of the
PBEint GGA functional and its
one-parameter hybrid form . . . . . . . 673--682
Berna Çatìkka\cs and
Ebru Aktan and
Zeynel Sefero\uglu DFT, FT-Raman, FTIR, NMR, and UV--Vis
studies of a hetarylazo indole dye . . . 683--689
M. Tassi and
Iris Theophilou and
S. Thanos Hartree--Fock calculation for excited
states . . . . . . . . . . . . . . . . . 690--693
Athanassios Tsipis and
Dimitrios Gkarmpounis Probing the electronic structure,
magnetotropicity, and absorption spectra
of benzene trapped by lanthanide
monoxides, C$_6$ H$_6$ $ \cdot \cdot
\cdot $ LnO, using DFT methods . . . . . 694--708
Katsuhiko Higuchi and
Kazuki Koide and
Tatsuya Imanishi and
Masahiko Higuchi Current-density functional theory for a
superconductor . . . . . . . . . . . . . 709--714
Tugba Tugsuz A DFT study on the standard electrode
potentials of 2-substituted imidazoles 715--722
Ellie L. Uzunova and
Hans Mikosch and
Georgi St. Nikolov Density functional study of
copper-exchanged zeolites and related
microporous materials: Adsorption of
nitrosyls . . . . . . . . . . . . . . . 723--728
Filip Uhlík and
Zden\vek Slanina and
Shyi-Long Lee and
Ludwik Adamowicz and
Shigeru Nagase Stability calculations for Eu@C$_{74}$
isomers . . . . . . . . . . . . . . . . 729--733
Demeter Tzeli and
Ioannis D. Petsalakis and
Giannoula Theodorakopoulos and
Dariush Ajami and
Julius Rebek Jr Theoretical study of free and
encapsulated carboxylic acid and amide
dimers . . . . . . . . . . . . . . . . . 734--739
Nina S. Emel'yanova and
Alexander F. Shestakov and
Nataliya A. Sanina DFT calculations of the redox potentials
for the nitrosyl complexes [Fe$_2$ ($
\mu $-RS)$_2$ (NO)$_4$ ] with R $=$
alkyl . . . . . . . . . . . . . . . . . 740--744
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 5 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 5 . . . . i--ii
Hidenori Suzuki and
Chikatoshi Satoko Density functional theory study on
magnetic interactions in the V$^{3+}$
dimer complexes . . . . . . . . . . . . 745--752
Sylvester Ndambuki and
Tom Ziegler An analysis of unsupported triple and
quadruple metal--metal bonds between two
homonuclear group 6 transition elements
based on the combined natural orbitals
for chemical valence and extended
transition state method . . . . . . . . 753--761
N. N. Lathiotakis Correlation measures as benchmarks in
reduced density matrix functional theory 762--765
Roman F. Nalewajski Separation of energies of the direct
(through-space) and indirect
(through-bridge) interactions in SCF
LCAO MO theory . . . . . . . . . . . . . 766--770
Jacek Dziedzic and
Stephen J. Fox and
Thomas Fox and
Christofer S. Tautermann and
Chris-Kriton Skylaris Large-scale DFT calculations in implicit
solvent --- a case study on the T4
lysozyme L99A/M102Q protein . . . . . . 771--785
Dobrina Borisova and
Vladislav Antonov and
Ana Proykova Hydrogen sulfide adsorption on a
defective graphene . . . . . . . . . . . 786--791
Vladislav Antonov and
Dobrina Borisova and
Ana Proykova Vacancy spatial distribution causes
different magnetism in graphene . . . . 792--796
Jagger Rivera-Julio and
William López-Pérez and
Rafael González-Hernández and
Gene E. Escorcia-Salas and
José Sierra-Ortega First-principles study of vanadium
adsorption and diffusion on the
AlN(0001) surface . . . . . . . . . . . 797--801
Harry Ramanantoanina and
Maja Gruden-Pavlovic and
Matija Zlatar and
Claude Daul Density functional theory study of the
multimode Jahn--Teller problem in the
fullerene anion . . . . . . . . . . . . 802--807
Manuel Doemer and
Matteo Guglielmi and
Prashanth Athri and
Natalia S. Nagornova and
Thomas R. Rizzo and
Oleg V. Boyarkin and
Ivano Tavernelli and
Ursula Rothlisberger Assessing the performance of
computational methods for the prediction
of the ground state structure of a
cyclic decapeptide . . . . . . . . . . . 808--814
E. San-Fabiín and
F. Moscardó Polarized-unpolarized ground state of
small polycyclic aromatic hydrocarbons 815--819
Erkin Kulatov and
Maria Magnitskaya and
Yurii Uspenskii and
Svetlana Popova and
Vadim Brazhkin and
Evgenii Maksimov Magnetic, kinetic, and optical
properties of new high-pressure phases
in the system Cr--GaSb: Ab initio
density functional theory study . . . . 820--829
Altaf Hussain Pandith and
Nasarul Islam Comparative assessment of QSTR models
based on density functional,
Hartree--Fock, AM1, and PM3 methods for
acute toxicity of aliphatic compounds
toward \bionameVibrio fischeri . . . . . 830--839
S. Alarcón Villaseca and
J.-M. Dubois and
É. Gaudry Lead adsorption on the pseudo-10-fold
surface of the Al$_{13}$Co$_4$ complex
metallic alloy: a first principle study 840--846
Jing Bai and
Nan Xu and
Jean-Marc Raulot and
Claude Esling and
Xiang Zhao and
Liang Zuo First-principles investigation of
magnetic property and defect formation
energy in Ni--Mn--Ga ferromagnetic shape
memory alloy . . . . . . . . . . . . . . 847--851
Lourdes del Olmo and
Rafael López and
José M. García de la Vega Effect of the molecular structure in the
prediction of thermodynamic properties
for 1-butyl-3-methylimidazolium chloride
ionic liquid . . . . . . . . . . . . . . 852--858
Ljubica Andjelkovi\'c and
Maja Gruden-Pavlovi\'c and
Claude Daul and
Matija Zlatar The choice of the exchange-correlation
functional for the determination of the
Jahn--Teller parameters by the density
functional theory . . . . . . . . . . . 859--864
Hossein Asghar Rahnamaye Aliabad and
Marjan Fathabadi and
Iftikhar Ahmad Optoelectronic properties of KDP by
first principle calculations . . . . . . 865--872
M. W. C. Dharma-wardana Exchange, correlation, and the effective
mass $ m^* $ of electrons in
two-dimensional layers calculated via a
DFT-based classical map . . . . . . . . 873--879
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 6 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 6 . . . . i--ii
Tena Tarade and
Valerije Vr\vcek Reactivity of amines with hypochlorous
acid: Computational study of steric,
electronic, and medium effects . . . . . 881--890
Jie Chen and
Jian Wang and
Fu-Quan Bai and
Qing-Jiang Pan and
Hong-Xing Zhang Theoretical studies on structural and
spectroscopic properties of
photoelectrochemical cell ruthenium
sensitizers, derivatives of AR20 . . . . 891--901
Jie-Min Wang and
Heng-Qiang Feng and
Jin-Feng Sun Spectroscopic parameter and molecular
constant investigations for low-lying
electronic states of P ion . . . . . . . 902--907
Zaki S. Safi and
Gernot Frenking Protonation of 5-methylhydantoin and its
thio derivatives in the gas phase: a
theoretical study . . . . . . . . . . . 908--915
Sharmistha Dhatt and
Kamal Bhattacharyya Embedding scaling relations in Padé
approximants: Detours to tame divergent
perturbation series . . . . . . . . . . 916--924
Vivian B. Gomez and
Kyle A. Beran Energetic stability and electronic
properties of exohedral derivatives of
C$_{20}$: C$_{20}$X$_n$ (X $=$ H, F, Cl;
$ n = 1 $--$4$ ) . . . . . . . . . . . . 925--933
De-Heng Shi and
Wen-Tao Li and
Jin-Feng Sun and
Zun-Lue Zhu Theoretical study of spectroscopic and
molecular properties of several
low-lying electronic states of CO
molecule . . . . . . . . . . . . . . . . 934--942
Yuhui Qu Quantum-chemical study of the spin
transition complex [Fe(bt)$_2$ (NCS)$_2$
] (bt $=$ 2,2$^\prime $-bithiazoline) 943--948
You-Zhao Lan and
Hong-Lan Kang and
Tao Niu Comprehensive understanding of size-,
shape-, and composition-dependent
polarizabilities of Si$_m$ C$_n$ ($ m, n
= 1 $--$4$ ) clusters . . . . . . . . . 949--958
Shamoon Ahmad Siddiqui and
Tabish Rasheed Quantum chemical study of IrF$_n$ ($ n =
1 $--$7$ ) clusters: an investigation of
superhalogen properties . . . . . . . . 959--965
Minjie Li and
Weixia Liu and
Chunrong Peng and
Qinghua Ren and
Wencong Lu and
Wei Deng A DFT study on reaction of eupatilin
with hydroxyl radical in solution . . . 966--974
Jia-Yuan Tao and
Wei-Hua Mu and
Gregory Adam Chass and
Ting-Hua Tang and
De-Cai Fang Balancing the atomic waistline:
Isodensity-based SCRF radii for
main-group elements and transition
metals . . . . . . . . . . . . . . . . . 975--984
Akila Benmachiche and
Saber-Mustapha Zendaoui and
Salah-Eddine Bouaoud and
Bachir Zouchoune Electronic structure and coordination
chemistry of phenanthridine ligand in
first-row transition metal complexes: a
DFT study . . . . . . . . . . . . . . . 985--996
Li Wang and
Jianxiang Zhao and
Hongqing He and
Jinglai Zhang Rate constants calculation of hydrogen
abstraction reactions CH$_3$ CHBr $+$
HBr and CH$_3$CBr$_2$ + HBr . . . . . . 997--1002
H. Berriche One-electron pseudopotential study of
the alkali hydride cation NaH$^+$:
Structure, spectroscopy, transition
dipole moments, and radiative lifetimes 1003--1009
Ting-Ting Zhang and
Xiao-Xia Qi and
Jianfeng Jia and
Hai-Shun Wu Computational studies on the injection,
transport, absorption, and phosphoresce
properties of a series of cationic
iridium (III) complexes [Ir(C$ \wedge
$N)$_2$ (L)$_2$ ]$^+$ (C$ \wedge $N $=$
ppy, tpy, dfppy, bzq) . . . . . . . . . 1010--1017
Nan-Nan Liu and
Jing Xu and
Yi-Hong Ding Inverse sandwich complexes based on
low-valent group $ 13 $ elements and
cyclobutadiene: a theoretical
investigation on E-C$_4$H$_4$ - E (E =
Al, Ga, In, Tl) . . . . . . . . . . . . 1018--1025
Peyman Mohammadzadeh Jahani and
Alireza Nowroozi Conformational analysis, tautomeric
preference, intramolecular hydrogen
bonding, and solvent effect on
dinitrosamine: a quantum chemical study 1026--1033
Jesús Muñiz and
Enrique Sansores and
Alfredo Olea and
Edgar Valenzuela The role of aromaticity on the building
of nanohybrid materials functionalized
with metalated (Au(III), Ag(III),
Cu(III)) extended porphyrins and
single-walled carbon nanohorns: a
theoretical study . . . . . . . . . . . 1034--1046
John D. Morgan III Book review: \booktitleAdvances in
quantum chemistry: Unstable states in
the continuous spectra, part 2:
Interpretation, theory, and applications 1047--1048
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 7 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 7 . . . . i--ii
Qi-Long Yan and
Svatopluk Zeman Reviews: Theoretical evaluation of
sensitivity and thermal stability for
high explosives based on quantum
chemistry methods: a brief review . . . 1049--1061
Zahra Jamshidi and
Hossien Farhangian and
Zahra Aliakbar Tehrani Glucose interaction with Au, Ag, and Cu
clusters: Theoretical investigation . . 1062--1070
Jinhu Wang and
Qianqian Hou and
Xiang Sheng and
Jun Gao and
Yongjun Liu and
Chengbu Liu Theoretical study on the deglycosylation
mechanism of rice BGlu1 $ \beta
$-glucosidase . . . . . . . . . . . . . 1071--1075
Daniel P. Joubert Some formal properties of ensemble
density functionals . . . . . . . . . . 1076--1085
Alexey V. Salin and
Roza M. Aminova and
Vladimir I. Galkin Quantum chemical investigation on the
reaction mechanism of tertiary
phosphines with unsaturated carboxylic
acids: an insight into kinetic data . . 1086--1094
Sotirios I. Pantos and
Ekaterini Tiligada Protein backbone structure determination
using RDC: an inverse kinematics
approach with fast and exact solutions 1095--1106
Inés Nicolás-Vázquez and
Guadalupe Pérez-Caballero and
Annia Galano Jiménez and
Georgina Guzmán Rangel and
René Miranda Ruvalcaba A novel azocompound,
2-(4-phenylazoaniline)-4-phenylphenol:
Spectroscopic and quantum-chemical
approach . . . . . . . . . . . . . . . . 1107--1115
Dong-Xia Zhao and
Zhen-Zhen Xu and
Zhong-Zhi Yang Local HSAB rationalization of
Diels--Alder reactions by means of ab
initio and ABEEM $ \sigma \pi $ methods:
Stereoselectivity and reaction rate . . 1116--1127
Shu-Xian Hu and
Jian-Guo Yu and
Eddy Y. Zeng Atmospheric degradation mechanisms of a
simulant organophosphorus pesticide
isopropyl methyl methylphosphonate: a
theoretical consideration . . . . . . . 1128--1136
Zhenfeng Cao and
Qibin Chen and
Yunxiang Lu and
Honglai Liu and
Ying Hu Density functional theory study on the
interaction between metalloporphyrins
and NH$_3$ . . . . . . . . . . . . . . . 1137--1146
Erdi A. Bleda and
Ilhan Yavuz and
Zikri Altun and
Carl Trindle Computational thermochemistry of
glycolaldehyde . . . . . . . . . . . . . 1147--1154
Carl Trindle and
Erdi A. Bleda and
Zikri Altun Structure and energetics of cyclopropane
carboxaldehyde . . . . . . . . . . . . . 1155--1161
Chui-Peng Kong and
Zeng-Xia Zhao and
Hong-Xing Zhang Theoretical study of gas phase reactions
of important SOA intermediates: (cis-
and trans-) BEPOX and $ \beta $-IEPOX
with OH radical . . . . . . . . . . . . 1162--1170
Manikanthan Bhavaraju and
Steven R. Gwaltney A theoretical analysis of substituted
aromatic compounds . . . . . . . . . . . 1171--1179
M. Dehestani and
Z. Kalantari The calculation of vibrational energy
levels of polyatomic molecules including
anharmonic effect using contact
transformation perturbation method . . . 1180--1191
Si-Meng Gao and
Wen-Ping Guo and
Lin Jin and
Yi-Hong Ding Maximum carbonyl-coordination number of
scandium: Computational study of
Sc(CO)$_n$ ($ n = 1 $--$7$ ),
Sc(CO)$_7^-$ and Sc(CO)$_6^{3-}$ . . . . 1192--1199
Azhagesan Renuga Parameswari and
Poomani Kumaradhas Exploring the conformation, charge
density distribution and the
electrostatic properties of galanthamine
molecule in the active site of AChE
using DFT and AIM theory . . . . . . . . 1200--1208
Khodakhast Bibak The number of spanning trees in an $ (r,
s) $-semiregular graph and its line
graph . . . . . . . . . . . . . . . . . 1209--1212
Tao Jin and
Xiaoyu Li and
Haiqing Sun Interaction mechanisms between
poly(amido-amine) and nano-silicon
dioxide . . . . . . . . . . . . . . . . 1213--1224
Laibin Zhang and
Tingqi Ren Distinguishing yy-G tautomers by their
spectroscopic signatures: a theoretical
investigation . . . . . . . . . . . . . 1225--1233
Radu P. Lungu Statistical physics of a mesoscopic
fermion system inside a rectangular box 1234--1242
Mohamad Toutounji Letters to the Editor: Comment on
``Statistical physics of a mesoscopic
fermion system inside a rectangular
box'' by Radu Lungu . . . . . . . . . . 1243--1243
Radu P. Lungu Letters to the Editor: Reply on
``Comment on `Statistical physics of a
mesoscopic fermion system inside a
rectangular box'\,'' . . . . . . . . . . 1244--1244
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 8 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 8 . . . . i--ii
S. W. Paine and
A. Salam Computational study of tautomerism and
aromaticity in mono- and
dithio-substituted tropolone . . . . . . 1245--1252
Ciann-Dong Yang and
Kuan-Chang Su Reconstructing interference fringes in
slit experiments by complex quantum
trajectories . . . . . . . . . . . . . . 1253--1263
Yuan Yuan and
Longjiu Cheng Theoretical prediction for the
structures of gas phase lithium oxide
clusters: (Li$_2$O)$_n$ ($ n = 1 $--$8$
) . . . . . . . . . . . . . . . . . . . 1264--1271
Nabanita Saikia and
Ramesh C. Deka A comparison of the effect of nanotube
chirality and electronic properties on
the $\pi$--$\pi$ interaction of
single-wall carbon nanotubes with
pyrazinamide antitubercular drug . . . . 1272--1284
Imad Khan and
Iftikhar Ahmad Theoretical studies of the band
structure and optoelectronic properties
of ZnO$_x$S$_{1 - x}$ . . . . . . . . . 1285--1292
Xiangbin Bai and
Qingzhong Li and
Ran Li and
Jianbo Cheng and
Wenzuo Li Is a MH (M = Be and Mg) radical a better
electron donor in halogen-hydride
interaction?: a theoretical comparison
with HMH . . . . . . . . . . . . . . . . 1293--1298
Li-Jiao Zhao and
Xin-Yan Ma and
Ru-Gang Zhong A density functional theory
investigation on the formation
mechanisms of DNA interstrand crosslinks
induced by chloroethylnitrosoureas . . . 1299--1306
Chun Li and
Liming Wang and
Zong-Chao Yan Recursion relations for the
three-electron subsidiary integral $
W(l, m, n; \alpha, \beta, \gamma) $ . . 1307--1315
Pinggui Yi and
Zhengjun Liu and
Zhaoxu Wang and
Xianyong Yu and
Jiming Zhou and
Bo Hou and
Qingzhong Li Effect of metal cations [Li$^+$, Na$^+$,
K$^+$, Be$^{2+}$, Mg$^{2+}$, and
Ca$^{2+}$ ] on the structure of
2-(3$^\prime$-hydroxy-2$^\prime$-pyridyl)benzoxazole: a theoretical investigation 1316--1324
Anant D. Kulkarni and
Dhurba Rai and
Shridhar P. Gejji and
Libero J. Bartolotti and
Rajeev K. Pathak Structuring and destructuring effects
along a pathway toward formation of
zwitterionic
glycine\dottedbond(H$_2$O)$_2$ complex:
many body analysis of clusters and
molecular electrostatic potential
investigations . . . . . . . . . . . . . 1325--1332
Dimitrios Skouteris and
Antonio Lagan\`a Electronuclear multiconfiguration
time-dependent Hartree calculations on
the confined H atom with mobile electron
and nucleus . . . . . . . . . . . . . . 1333--1338
Hongwei Shi and
Xiangui Huang and
Guixia Liu and
Kunqian Yu and
Congying Xu and
Weihua Li and
Bubing Zeng and
Yun Tang The role of benzoic acid in
proline-catalyzed asymmetric Michael
addition: a density functional theory
study . . . . . . . . . . . . . . . . . 1339--1348
Hamid Berriche Electronic, spectra, and spin orbit
interaction for FrAr van der Waals
system . . . . . . . . . . . . . . . . . 1349--1357
Kun Wang and
Jian-Guo Zhang and
Tian-Tian Man and
Man Wu and
Shao-Wen Zhang and
Tong-Lai Zhang and
Li Yang Novel theoretical studies of the
dehydrogenation of LiBH$_2$NH$_3$ . . . 1358--1364
M'hamed Touil and
Najat Hajjaji and
Dage Sundholm and
Hassan Rabaâ Computational studies of the
corrosion-inhibition efficiency of iron
by triazole surfactants . . . . . . . . 1365--1371
B. A. Mamedov Unified analytical treatment for
calculation of the two-dimensional
Franck--Condon factors using the
Duschinsky transformation . . . . . . . 1372--1375
Carolina Caicedo and
Ana Martínez and
Ernesto Rivera Theoretical study of novel porphyrins
bearing electron donor--acceptor groups 1376--1383
Stancho Stanchev and
Javor Mitkov and
Maya Georgieva and
Alexander Zlatkov DFT study of the physicochemical
characteristics and spectral behavior of
new 8-substituted
1,3,7-trimethylxanthines . . . . . . . . 1384--1393
Ashour A. Ahmed and
Oliver Kühn and
Rifaat H. Hilal and
Mohamed F. Shibl Structure and cooperativity of the
hydrogen bonds in sodium dihydrogen
triacetate . . . . . . . . . . . . . . . 1394--1400
Ofelia B. Oña and
Diego R. Alcoba and
William Tiznado and
Alicia Torre and
Luis Lain An orbital localization criterion based
on the topological analysis of the
electron localization function . . . . . 1401--1408
Chunling Wang and
Xiaoke Yang and
Endong Wang and
Baiqing Li Quantum chemistry studies of adenosine
2503 methylation by
S-adenosylmethionine-dependent enzymes 1409--1415
Chui-Peng Kong and
Zeng-Xia Zhao and
Hong-Xing Zhang Theoretical computation of low-lying
electronic states of HCNS: a CASPT2
study . . . . . . . . . . . . . . . . . 1416--1421
Giovanni Vignale and
Carsten A. Ullrich and
Klaus Capelle Letters to the Editor: Comment on
``Density and physical current density
functional theory'' by Xiao-Yin Pan and
Viraht Sahni . . . . . . . . . . . . . . 1422--1423
Xiao-Yin Pan and
Viraht Sahni Letters to the Editor: Reply to the
comment by Vignale et al . . . . . . . . 1424--1425
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 9 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 9 . . . . i--ii
Mehak Rohilla and
Neetu Goel and
Tej Vir Singh and
P. Venugopalan and
N. V. Suresh Kumar and
K. Tewari Theoretical and experimental studies on
solubility and reactivity behavior of
lysergol, elymoclavine, and
dihydrolysergol . . . . . . . . . . . . 1427--1435
Vladimir A. Yurovsky On spin wavefunctions and Young
orthogonal matrices . . . . . . . . . . 1436--1439
Yang Cao and
Dawei Wang and
Bin Liu and
Guijun Yao and
Yutuo Fu and
Xiaojun Li and
Zhenggang Bi The structure and electronic property of
the smallest C$_{20}$-glycine and
Gd-encapsulated C$_{20}$-glycine
derivatives with potentially biological
activity . . . . . . . . . . . . . . . . 1440--1446
Salima Lakehal and
Nadia Ouddai and
Douniazed Hannachi and
Mohmed Bououdina Theoretical investigation of ytterbium
trichelates compounds . . . . . . . . . 1447--1452
Chang-Liang Sun and
Xiao-Nan Jiang and
Chang-Sheng Wang Cooperative enhancement of water binding
to antiparallel $\beta$-sheet models:
Analysis by ab initio calculations . . . 1453--1460
Alessandra S. Kiametis and
João B. L. Martins and
Luiz A. S. Romeiro and
Ricardo Gargano Acetylcholinesterase inhibitors:
Modeling potential candidates . . . . . 1461--1466
G. H. Zeng and
D. Q. Fang and
W. J. Wu and
R. Zhang and
W. G. Xie and
J. H. Wu and
Y. Shen Binding conformations, QSAR, and
molecular design of
Alkene-3-quinolinecarbonitriles as Src
inhibitors . . . . . . . . . . . . . . . 1467--1478
Sandor Kristyan Theory of variational calculation with a
scaling correct moment functional to
solve the electronic Schrödinger equation
directly for ground state one-electron
density and electronic energy . . . . . 1479--1492
Hua-Wei Li and
Sabyasachi Kar and
Pinghui Jiang Calculations of dynamic dipole
polarizabilities of Li and Na atoms in
Debye plasma using the model potential
technique . . . . . . . . . . . . . . . 1493--1497
Kenneth W. Sulston and
Sydney G. Davison Tensorial green-function theory of
atomic-wire T-junction transmission . . 1498--1502
Amlan K. Roy Studies on some exponential-screened
Coulomb potentials . . . . . . . . . . . 1503--1510
Guangzhan Han and
Yanli Ding and
Ping Qian and
Chao Zhang and
Wei Song Theoretical investigation of gas phase
ethanol--(water)$_n$ ($ n = 1 $--$5$ )
clusters and comparison with gas phase
pure water clusters (water)$_n$ ($ n = 2
$--$6$ ) . . . . . . . . . . . . . . . . 1511--1521
Dragan Toprek and
Zoran Ivi\'c and
Darko Kapor and
Sreten Leki\'c Stationary polarons in discrete
molecular chains . . . . . . . . . . . . 1522--1533
Alejandro Morales-Bayuelo Understanding the electronic
reorganization in the thermal
isomerization reaction of
trans-3,4-dimethylcyclobutene. Origins
of outward Pseudodiradical $ 2 n + 2 \pi
$ torquoselectivity . . . . . . . . . . 1534--1543
Jaime Fernández Rico and
Rafael López and
Ignacio Ema and
Guillermo Ramírez Translation of real solid spherical
harmonics . . . . . . . . . . . . . . . 1544--1548
Mohammad Hadi Ghatee and
Leila Pakdel Pyridine adsorption on small
Ni$_n$-cluster ($ n = 2, 3, 4 $ ): a
study of geometry and electronic
structure . . . . . . . . . . . . . . . 1549--1555
Félix Moncada and
Lalita S. Uribe and
Jonathan Romero and
Andrés Reyes Hydrogen isotope effects on covalent and
noncovalent interactions: the case of
protonated rare gas clusters . . . . . . 1556--1561
Xiuhui Lu and
Zhenxia Lian and
Dongting Liu and
Weijie Bao Ab initio study of the mechanism of
forming a spiro-heterocyclic ring
compound involving Si and Ge from
dichlorosilylene
germylidene(Cl$_2$SiGe:) and
formaldehyde . . . . . . . . . . . . . . 1562--1567
Wolfhard H. G. Koch On the ``Wolfsberg--Helmholz
Conjecture'' of ``Extended--Hückel
Theory'' . . . . . . . . . . . . . . . . 1568--1572
Wolfhard H. G. Koch Explicit and implicit multi-center
integrations . . . . . . . . . . . . . . 1573--1583
Marcos Becerra and
Víctor Posligua and
Eduardo V. Ludeña Non-Born--Oppenheimer nuclear and
electronic densities for a
Hooke--Coulomb model for a four-particle
system . . . . . . . . . . . . . . . . . 1584--1590
He Lin and
Shun-Guan Zhu and
Lin Zhang and
Xin-Hua Peng and
Peng-Yuan Chen and
Hong-Zhen Li Intermolecular interactions,
thermodynamic properties, crystal
structure, and detonation performance of
HMX/NTO cocrystal explosive . . . . . . 1591--1599
E. Fabiano and
Lucian A. Constantin and
F. Della Sala Erratum: Testing the broad applicability
of the PBEint GGA functional and its
one-parameter hybrid form . . . . . . . 1600--1600
Kieron Burke and
Lucas O. Wagner Erratum: DFT in a nutshell . . . . . . . 1601--1601
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 10 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 10 . . . i--ii
Samantha Jenkins Perspective: Quantum topology phase
diagrams for molecules, clusters, and
solids . . . . . . . . . . . . . . . . . 1603--1608
Steve Scheiner Reviews: Detailed comparison of the
pnicogen bond with chalcogen, halogen,
and hydrogen bonds . . . . . . . . . . . 1609--1620
Mohamed F. Shibl and
Li Dang and
Rajesh K. Raju and
Michael B. Hall and
Edward N. Brothers A mechanism for the addition of ethylene
to nickel bis-dithiolene . . . . . . . . 1621--1625
Ilya G. Ryabinkin and
Viktor N. Staroverov Exact relations between the electron
density and external potential for
systems of interacting and
noninteracting electrons . . . . . . . . 1626--1632
Sabri Messaoudi and
Bechir Bejaoui and
Fourat Akrout and
Malika Bel Hassen and
Cherif Sammari Exploration of the reactivity of
N$_2$O$_5$ with two Si(OH)$_4$ monomers
using electronic structure methods . . . 1633--1640
Ming-Xing Song and
Zhao-Min Hao and
Zhi-Jian Wu and
Shu-Yan Song and
Liang Zhou and
Rui-Ping Deng and
Hong-Jie Zhang Efficient blue-emitting Ir(III)
complexes with
phenyl-methyl-benzimidazolyl and
picolinate ligands: a DFT and
time-dependent DFT study . . . . . . . . 1641--1649
Shahram Motaghiani and
Kavoos Mirabbaszadeh Density functional study of platinum
polyyne monomer, oligomer, and polymer:
Ground state geometrical and electronic
structures . . . . . . . . . . . . . . . 1650--1659
Yufang Qin and
Li Zheng and
Jifeng Huang Locating apoptosis proteins by
incorporating the signal peptide
cleavage sites into the general form of
Chou's Pseudo amino acid composition . . 1660--1667
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 11 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 11 . . . i--ii
Andrey V. Ilatovskiy and
Ruben Abagyan and
Irina Kufareva Perspectives: Quantum mechanics
approaches to drug research in the era
of structural chemogenomics . . . . . . 1669--1675
O. Anatole von Lilienfeld Tutorial Reviews: First principles view
on chemical compound space: Gaining
rigorous atomistic control of molecular
properties . . . . . . . . . . . . . . . 1676--1689
Sumantra Bhattacharya and
Nayana Vaval and
Sourav Pal Fock space multireference coupled
cluster theory: Study of shape resonance 1690--1695
Wen-Fei Huang and
Hsin-Tsung Chen and
M. C. Lin Computational investigation of the
adsorption and reactions of SiH$_x$ ( $
x = 0 $--$4$ ) on TiO$_2$ anatase (101)
and rutile (110) surfaces . . . . . . . 1696--1708
Luís Pinto da Silva and
Joaquim C. G. Esteves da Silva Chemiluminescence of 1,2-dioxetanone
studied by a closed-shell DFT approach 1709--1716
Younes Valadbeigi and
Hossein Farrokhpour DFT, CBS-Q, W1BD and G4MP2 calculation
of the proton and electron affinities,
gas phase basicities and ionization
energies of saturated and unsaturated
carboxylic acids (C$_1$--C$_4$ ) . . . . 1717--1721
Salvatore Mandr\`a and
Stéphanie Valleau and
Michele Ceotto Deep nuclear resonant tunneling thermal
rate constant calculations . . . . . . . 1722--1734
Putikam Raghunath and
Yun-Min Lee and
Shang-Ying Wu and
Jong-Shinn Wu and
Ming-Chang Lin Ab initio chemical kinetics for
reactions of H atoms with SiH $_x$ ( $ x
= 1 $--$3$ ) radicals and related
unimolecular decomposition processes . . 1735--1746
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 12 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 12 . . . i--ii
Munmun Khatua and
Debdutta Chakraborty and
Pratim Kumar Chattaraj Reviews: Density dynamics in some
quantum systems . . . . . . . . . . . . 1747--1771
Andréi Zaitsevskii and
Anatoly V. Titov Interaction of copernicium with gold:
Assessment of applicability of simple
density functional theories . . . . . . 1772--1774
Padeleimon Karafiloglou and
Katerina Kyriakidou Unpaired electrons at the second-order
reduced density matrix level: Covalent
bonding, and Coulomb and Fermi
correlations in closed shell systems . . 1775--1786
Andrea Frank and
Andreas Berkefeld and
Matthias Drexler and
Heiko M. Möller and
Thomas E. Exner Small changes --- Huge influences: NMR
chemical shifts of Ni(II) complexes with
polar substrates . . . . . . . . . . . . 1787--1793
Enrique Poulain and
Alberto Rubio-Ponce and
Victor Hugo Uc and
Virineya Bertin and
Oscar Olvera-Neria Importance of Pd and Pt excited states
in N$_2$ O capture and activation: a
comparative study with Rh and Au atoms 1794--1802
Mojtaba Alipour and
Afshan Mohajeri Assessing the performance of density
functional theory for the dynamic
polarizabilities of amino acids:
Treatment of correlation and role of
exact exchange . . . . . . . . . . . . . 1803--1811
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 13 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 13 . . . i--ii
Andrei L. Tchougréeff Editorial: The 13th V. A. Fock meeting
on quantum and computational chemistry 1813--1813
Pere Alemany Perspective: Analyzing the electronic
structure of molecules using continuous
symmetry measures . . . . . . . . . . . 1814--1820
Péter G. Szalay Perspectives: Can coupled-cluster
methods be used to describe excited
states of the building blocks of DNA? 1821--1827
Alexander Nemukhin and
Igor Topol and
Jack Collins and
Maria Khrenova Perspectives: Quantum chemistry in
studies of fluorescent and photosensing
proteins . . . . . . . . . . . . . . . . 1828--1832
Andrei L. Tchougréeff and
Andrei M. Tokmachev and
Richard Dronskowski Reviews: Resonance theory of catalytic
action of transition-metal complexes:
Isomerization of quadricyclane to
norbornadiene catalyzed by metal
porphyrins . . . . . . . . . . . . . . . 1833--1846
Boris F. Minaev and
N. Arul Murugan and
Hans Ågren Reviews: Dioxygen spectra and
bioactivation . . . . . . . . . . . . . 1847--1867
Igor V. Abarenkov and
Maksim A. Boyko and
Peter V. Sushko Localized directed orbitals representing
chemical bonds in ion-covalent crystals 1868--1876
Maksim A. Boyko and
Igor V. Abarenkov Crystal band structure from the embedded
cluster . . . . . . . . . . . . . . . . 1877--1883
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 14 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 14 . . . i--ii
Christopher Arntsen and
Randa Reslan and
Samuel Hernandez and
Yi Gao and
Daniel Neuhauser Direct delocalization for calculating
electron transfer in fullerenes . . . . 1885--1889
Bojana D. Ostoji\'c and
Slobodan Mi\vsi\'c and
Dragana S. \Dbaror\dbarevi\'c A theoretical study of conformational
flexibility, magnetic properties, and
polarizabilities of
trimethylnaphthalenes . . . . . . . . . 1890--1898
Maxim Zakharov Performance of numerical atom-centered
basis sets in the ground-state
correlated calculations of noncovalent
interactions: Water and methane dimer
cases . . . . . . . . . . . . . . . . . 1899--1918
Abbas Yousefpour and
Sepideh Amjad Iranagh and
Yousef Nademi and
Hamid Modarress Molecular dynamics simulation of
nonsteroidal antiinflammatory drugs,
naproxen and relafen, in a lipid bilayer
membrane . . . . . . . . . . . . . . . . 1919--1930
Diego Cortés Arriagada and
Luís Sanhueza and
Kerry Wrighton Removal of 4-chlorophenol using
graphene, graphene oxide, and $A$-doped
graphene $ (A = N, B) $: a computational
study . . . . . . . . . . . . . . . . . 1931--1939
Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and
Hiroshi Mizuseki and
Yoshiyuki Kawazoe A theoretical study of the effects of
transition metal dopants on the
adsorption and dissociation of hydrogen
on nickel clusters . . . . . . . . . . . 1940--1948
Michael B. Tsinberg and
Rohith Chindam and
Jonathan D. Gough Structural and charge-transfer
properties of indolylfulgides . . . . . 1949--1955
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 15 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 15 . . . i--ii
Mickhail V. Ryzhkov and
Alexei Mirmelstein and
Sung-Woo Yu and
Brandon W. Chung and
James G. Tobin Probing actinide electronic structure
through Pu cluster calculations . . . . 1957--1965
Shabaan A. K. Elroby and
Ashour A. Ahmed and
Rifaat H. Hilal Conformational preference and mechanism
of decarboxylation of levodopa. A
quantum dynamics/quantum mechanics study 1966--1974
Haichen Li and
Yuanyuan Qiao Bimolecular nature of boron trifluoride
catalyzed glycosylation of a galactosyl
donor: the role of the acceptor . . . . 1975--1980
Zahra Jamshidi and
Kiomars Eskandari and
S. Mohammad Azami Nature of closed- and open-shell
interactions between noble metals and
rare gas atoms . . . . . . . . . . . . . 1981--1991
Qian-Lin Tang H$_2$S splitting on Cu(110): Insight
from combined periodic density
functional theory calculations and
microkinetic simulation . . . . . . . . 1992--2001
M. Merced Montero-Campillo and
M. Natália D. S. Cordeiro Mechanism of aziridination of styrene
catalyzed by copper(I) bis(oxazoline) 2002--2011
Ond\vrej \vCertík and
Peter Winkler Computation of screened two-electron
matrix elements . . . . . . . . . . . . 2012--2018
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 16 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 16 . . . i--ii
Ad\`ele D. Laurent and
Denis Jacquemin Review: TD--DFT benchmarks: a review . . 2019--2039
Mario Valle Tutorial Review: Visualization: a
cognition amplifier . . . . . . . . . . 2040--2052
Lawrence J. Dunne and
Erkki J. Brändas Superconductivity from repulsive
electronic correlations on alternant
cuprate and iron-based lattices . . . . 2053--2059
Rita Kakkar and
Mamta Bhandari Theoretical investigation of the
alloxan--dialuric acid redox cycle . . . 2060--2069
Alexander P. Koufos and
Dimitrios A. Papaconstantopoulos Electronic structure of francium . . . . 2070--2077
Ray Hefferlin and
Jonathan Sackett and
Jeremy Tatum Why do molecules echo atomic
periodicity? . . . . . . . . . . . . . . 2078--2089
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 17 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 17 . . . i--ii
Sven Heiles and
Roy L. Johnston Review: Global optimization of clusters
using electronic structure methods . . . 2091--2109
Art D. Bochevarov and
Edward Harder and
Thomas F. Hughes and
Jeremy R. Greenwood and
Dale A. Braden and
Dean M. Philipp and
David Rinaldo and
Mathew D. Halls and
Jing Zhang and
Richard A. Friesner Software News & Updates: Jaguar: a
high-performance quantum chemistry
software program with strengths in life
and materials sciences . . . . . . . . . 2110--2142
Jan Dillen Congested molecules. Where is the steric
repulsion? An analysis of the electron
density by the method of interacting
quantum atoms . . . . . . . . . . . . . 2143--2153
Alberto Baggioli and
Stefano V. Meille and
Guido Raos and
Riccardo Po and
Martin Brinkmann and
Antonino Famulari Intramolecular CH/$\pi$ interactions in
alkylaromatics: Monomer conformations
for poly(3-alkylthiophene) atomistic
models . . . . . . . . . . . . . . . . . 2154--2162
Mihai V. Putz and
Pratim K. Chattaraj Electrophilicity kernel and its
hierarchy through softness in conceptual
density functional theory . . . . . . . 2163--2171
Victor García and
David Zorrilla and
Manuel Fernández Electronic confinement effects on the
reaction field type calculations of
solvent effects . . . . . . . . . . . . 2172--2179
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 18 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 18 . . . i--ii
Richard H. Squire and
Norman H. March and
Rebecca A. Minnick and
Richard Turschmann Tutorial Review: Comparison of various
types of coherence and emergent coherent
systems . . . . . . . . . . . . . . . . 2181--2199
Hong Zhang and
Haifeng Yin Plasmon resonances and plasmon-induced
charge transport in linear atomic chains 2200--2205
Pablo A. Denis Theoretical characterization of hydrogen
pentoxide, H$_2$O$_5$ . . . . . . . . . 2206--2212
Chen Guo and
Zhong-Hua Cui and
Yi-Hong Ding Structures, energetics, and isomerism of
[Be, C, O, S]: Stability of triply
bonded sulfur . . . . . . . . . . . . . 2213--2219
Run-Ning Zhao and
Yanhong Yuan and
Fuyi Liu and
Ju-Guang Han and
LiuSi Sheng A computational investigation on the
geometries, stabilities, antioxidant
activity, and the substituent effects of
the L-ascorbic acid and their
derivatives . . . . . . . . . . . . . . 2220--2227
Jie Xu and
Lin Xu and
Ming-biao Xu and
Lin Zhao and
Xiao-ming Wu and
Shou-chen Wen and
Wei-hong Liu Theoretical analyses of the host--guest
interaction within chlorine hydrate . . 2228--2233
Laibin Zhang and
Tingqi Ren and
Xiuqin Yang and
Liuzhu Zhou and
Xiaoming Li Intermolecular interactions of a
size-expanded guanine analogue with gold
nanoclusters . . . . . . . . . . . . . . 2234--2242
Juan Ren and
Hong Zhang and
Xinlu Cheng Electronic and magnetic properties of
all $ 3 d $ transition-metal-doped ZnO
monolayers . . . . . . . . . . . . . . . 2243--2250
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 19 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 19 . . . i--ii
Wenwen Cui and
Cheng Wang and
Jingling Shao and
Xiaolei Zhu Geometry, stability, and isomerization
of B$_n$N$_2$ ($ n = 1 $--$6$ ) isomers 2251--2260
Long Chen and
Fenglei Cao and
Huai Sun Ab initio study of the $ \pi $--$ \pi $
interactions between CO$_2$ and benzene,
pyridine, and pyrrole . . . . . . . . . 2261--2266
Nan Lu and
Huatian Wang Theoretical study of enantiomeric and
geometric control in chiral
guanidine-catalyzed asymmetric
1,4-addition of 5H-oxazol-4-ones . . . . 2267--2276
Nikolai S. Mosyagin and
Aleksander N. Petrov and
Anatoly V. Titov and
Andrei V. Zaitsevskii Generalized relativistic effective core
potential calculations of the adiabatic
potential curve and spectroscopic
constants for the ground electronic
state of the Ca$_2$ molecule . . . . . . 2277--2281
Fernando Adan Serrano and
Shi-Hai Dong Proper quantization rule approach to
three-dimensional quantum dots . . . . . 2282--2286
Ximena Zarate and
Eduardo Schott and
Leonor Alvarado-Soto and
Todd C. Sutherland A molecular study of
tetrakis($p$-methoxyphenyl)porphyrin and
its Zn(II) complex as discotic liquid
crystals . . . . . . . . . . . . . . . . 2287--2294
Xiang Chen DNA sequencing with titanium nitride
electrodes . . . . . . . . . . . . . . . 2295--2305
Sven A. de Marothy Autocatalytic decomposition of carbonic
acid . . . . . . . . . . . . . . . . . . 2306--2311
Zejin Yang and
Patrick Duffy and
Feng Wang Inheritance and correlation of nucleic
acid pyrimidine bases . . . . . . . . . 2312--2318
Mehdi Zamani and
Hossein A. Dabbagh and
Hossein Farrokhpour Gas storage of simple molecules in boron
oxide nanocapsules . . . . . . . . . . . 2319--2332
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 20 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 20 . . . i--ii
Takeshi Miyakawa and
Ryota Morikawa and
Masako Takasu and
Kimikazu Sugimori and
Taku Mizukami and
Kazutomo Kawaguchi and
Hiroaki Saito and
Hidemi Nagao Molecular dynamics simulations of the
Hras-GTP complex and the Hras-GDP
complex . . . . . . . . . . . . . . . . 2333--2337
Li Wang and
Jinmiao Wen and
Hongqing He and
Jinglai Zhang A dual-level direct dynamics study on
the hydrogen abstraction reaction of
oxygen atom with methylhydrazine . . . . 2338--2344
Kouji Chiba and
Toshiyuki Hirano and
Fumitoshi Sato and
Masahiro Okamoto Clarification of the role of protein in
carbonmonoxy myoglobin by investigating
electronic states . . . . . . . . . . . 2345--2354
Feng Yu Intermolecular interactions of formic
acid with benzene: Energy decomposition
analyses with ab initio MP2 and
double-hybrid density functional
computations . . . . . . . . . . . . . . 2355--2360
Batoul Makiabadi and
Mohammad Zakarianejad and
Sotoodeh Bagheri and
Hamid Reza Masoodi and
Raziyeh Sadaat Aghaie Intermolecular interactions in
uracil--nitrous acid complexes:
structures, binding energy, topological
properties, and nuclear magnetic
resonance study . . . . . . . . . . . . 2361--2371
Younes Valadbeigi and
Hossein Farrokhpour Theoretical study on keto--enol
tautomerism and isomerization in pyruvic
acid . . . . . . . . . . . . . . . . . . 2372--2378
Dan Li and
Yuliang Wang and
Jun Wang and
Yingtao Zhao Influence of collision energy and
reagent vibrational excitation on the
dynamics of the reaction H $+$ LiH . . . 2379--2384
Jinghui Wang and
Feng Li and
Yan Li and
Yinfeng Yang and
Bin Wang and
Shuwei Zhang and
Ling Yang Insight into the structural requirements
of benzimidazole derivatives as
interleukin-2 inducible T-cell kinase
inhibitors by computational explorations 2385--2396
Wiem Felah Gtari and
Bahoueddine Tangour A theoretical study of the dihydrogen
molecule confined inside carbon
nanotubes . . . . . . . . . . . . . . . 2397--2404
Hamid Berriche Potential energy and dipole moment of
the Na$_2^+$ ionic molecule . . . . . . 2405--2412
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 21 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 21 . . . i--ii
Milan Randi\'c and
Marjana Novi\vc and
Dejan Plav\vsi\'c Review: Milestones in graphical
bioinformatics . . . . . . . . . . . . . 2413--2446
Masashi Hatanaka Evaluation of optical activities by
modern semi-empirical methods . . . . . 2447--2456
Jinfeng Zhao and
Chuanzhi Sun and
Nan Sun and
Lin Meng and
Dezhan Chen Theoretical study on the mechanism of
the reaction for alkene hydroaminations
catalyzed by chiral aldehyde . . . . . . 2457--2463
Ranran Du and
Bingbing Suo and
Huixian Han and
Yibo Lei and
Gaohong Zhai Theoretical study of electronic
structure of rhodium mononitride and
interpretation of experimental spectra 2464--2470
Ankur Kanti Guha and
Ujjal Gogoi and
Ashwini K. Phukan Revisiting the reactivity of different
carbon bases: a theoretical study . . . 2471--2477
Ramón Alain Miranda-Quintana and
Marco Martínez González Deflation techniques in quantum
chemistry: Excited states from ground
states . . . . . . . . . . . . . . . . . 2478--2488
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 22 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 22 . . . i--ii
Anatoliy V. Luzanov Nonstationarity and related measures for
time-dependent Hartree--Fock and
multiconfigurational models . . . . . . 2489--2505
Wei-Wei Zhu and
Lin Jin and
Zhong-Hua Cui and
Shao-Wen Zhang and
Yi-Hong Ding Understanding the oxidation of the
tricarbon radical C$_3$H: a reaction
pathway survey . . . . . . . . . . . . . 2506--2513
Cheng Wang and
Wenwen Cui and
Jingling Shao and
Xiaolei Zhu and
Xiaohua Lu Exploration on the structure, stability,
and isomerization of planar C$_n$B$_5$
($ n = 1 $--$7$ ) clusters . . . . . . . 2514--2522
Mallikarjunachari V. N. Uppuladinne and
Vinod Jani and
Uddhavesh B. Sonavane and
Rajendra R. Joshi Quantum chemical studies of novel
2$^\prime $--4$^\prime $
conformationally restricted antisense
monomers . . . . . . . . . . . . . . . . 2523--2533
Frederick W. King High-precision calculations of the
hyperfine constants and some selected
transition energies for the low-lying
$^4$S levels of the lithium atom . . . . 2534--2539
Marcos Andre Pereira dos Santos and
Wiliam Ferreira da Cunha and
Pedro Henrique de Oliveira Neto and
Geraldo Magela e Silva Influence of bipolaron density on the
transport properties of thermalized
organic conductors . . . . . . . . . . . 2540--2545
Xiaohui Yu and
Tingjun Hou and
Youyong Li and
Xuhui Sun and
Shuit-Tong Lee Effective band gap reduction of titanium
oxide semiconductors by codoping from
first-principles calculations . . . . . 2546--2553
Emma Ahlstrand and
Daniel Spångberg and
Kersti Hermansson and
Ran Friedman Interaction energies between metal ions
(Zn$^{2+}$ and Cd$^{2+}$ ) and
biologically relevant ligands . . . . . 2554--2562
Rashid R. Valiev and
Victor N. Cherepanov The influence of benzene rings on
aromatic pathways in the porphyrins . . 2563--2567
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 23 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 23 . . . i--ii
Li Guang Jiao and
Yew Kam Ho Complex-scaling calculations for
resonance states of He with screened
Coulomb potentials . . . . . . . . . . . 2569--2579
Sergey V. Bondarchuk and
Boris F. Minaev and
Alexander Yu. Fesak Theoretical study of the triplet state
aryl cations recombination: a possible
route to unusually stable doubly charged
biphenyl cations . . . . . . . . . . . . 2580--2588
Moyocoyani Molina-Espíritu and
Rodolfo O. Esquivel and
Juan Carlos Angulo and
Juan Antolín and
Cristina Iuga and
Jesús S. Dehesa Information-theoretical analysis for the
S$_N$2 exchange reaction CH$_3$Cl $+$
F$^-$ . . . . . . . . . . . . . . . . . 2589--2599
Pradeep Kumar Shukla and
P. C. Mishra Base pairing patterns of DNA base lesion
spiroiminodihydantoin: A DFT study . . . 2600--2604
Dongdong Qi and
Jianzhuang Jiang The electronic structures and charge
transfer properties of
tetra(naphthalene-dione)porphyrins and
tetra(naphthalene-dithione)porphyrins as
dye-sensitized solar cell skeleton . . . 2605--2610
Marta Ga\ly\'nska and
Petter Persson Emerging polymorphism in nanostructured
TiO$_2$: Quantum chemical comparison of
anatase, rutile, and brookite clusters 2611--2620
Leonardo M. da Costa and
Stanislav R. Stoyanov and
Raimundo N. Damasceno and
José Walkimar de M. Carneiro Density functional theory investigation
of the binding interactions between
phosphoryl, carbonyl, imino, and
thiocarbonyl ligands and the pentaaqua
nickel(II) complex: Coordination
affinity and associated parameters . . . 2621--2628
Wenliang Li and
Hongsheng Zhai and
Yan Feng and
JuanJuan Zhao A comparison of attack angle dependence
of exchange channel of reaction H + HS
($ v = 0, 1 $; $ j = 0 $ ) on
3A$^{\prime \prime }$ and 3A$^\prime $
surfaces . . . . . . . . . . . . . . . . 2629--2633
Michael Chrysos and
David Kremer Letters to the Editor: Comment on ``CCSD
study of anharmonic Raman cross sections
of fundamental, overtone, and
combination transitions'' . . . . . . . 2634--2636
Luciano N. Vidal and
Pedro A. M. Vazquez Letters to the Editor: Reply to the
comment on ``CCSD study of anharmonic
Raman cross sections of fundamental,
overtone, and combination transitions'' 2637--2639
Anonymous Cover Image: Inside Cover, Volume 113,
Issue 24 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 113, Issue 24 . . . i--ii
Gloria Tabacchi and
Ettore Fois and
Davide Barreca and
Alberto Gasparotto Perspectives: Opening the Pandora's jar
of molecule-to-material conversion in
chemical vapor deposition: Insights from
theory . . . . . . . . . . . . . . . . . 1--7
Matthew D. Krcha and
Michael J. Janik Perspectives: Challenges in the use of
density functional theory to examine
catalysis by M-doped ceria surfaces . . 8--13
Burak Himmetoglu and
Andrea Floris and
Stefano de Gironcoli and
Matteo Cococcioni Review: Hubbard-corrected DFT energy
functionals: The $ L D A + U $
description of correlated systems . . . 14--49
Roberto Flores-Moreno and
Edwin Posada and
Félix Moncada and
Jonathan Romero and
Jorge Charry and
Manuel Díaz-Tinoco and
Sergio A. González and
Néstor F. Aguirre and
Andrés Reyes Software News & Updates: LOWDIN: the any
particle molecular orbital code . . . . 50--56
Elizabeth C. Beret and
Merel M. van Wijk and
Luca M. Ghiringhelli Reaction cycles and poisoning in
catalysis by gold clusters: a
thermodynamics approach . . . . . . . . 57--65
Erping Sun and
Junfeng Zhang and
Rui Li and
Qixiang Sun and
Changli Wei and
Haifeng Xu and
Bing Yan Geometries, vibrational frequencies, and
excitation energies of a series of
fluorine-substituted carbenes, FCX (X
$=$ H, F, Cl, Br, and I): a high-level
multireference configuration interaction
study . . . . . . . . . . . . . . . . . 66--73
Ruiyang Xiao and
Matthew Noerpel and
Hoi Ling Luk and
Zongsu Wei and
Richard Spinney Thermodynamic and kinetic study of
ibuprofen with hydroxyl radical: a
density functional theory approach . . . 74--83
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 1 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 114, Issue 1 . . . . i--ii
Ivan Rivalta and
Artur Nenov and
Giulio Cerullo and
Shaul Mukamel and
Marco Garavelli Perspectives: Ab initio simulations of
two-dimensional electronic spectra: The
SOS/QM/MM approach . . . . . . . . . . . 85--93
Lucas K. Wagner Perspectives: Quantum Monte Carlo for Ab
Initio calculations of energy-relevant
materials . . . . . . . . . . . . . . . 94--101
Zhi-Qiang You and
Chao-Ping Hsu Reviews: Theory and calculation for the
electronic coupling in excitation energy
transfer . . . . . . . . . . . . . . . . 102--115
Ana Simões and
Kostas Gavroglu Reviews: P.-O. Löwdin and the
International Journal of Quantum
Chemistry: a kaleidoscopic agenda for
quantum chemistry . . . . . . . . . . . 116--127
Hongying Zhuo and
Hong Yu and
Qingzhong Li and
Wenzuo Li and
Jianbo Cheng Some measures for mediating the
strengths of halogen bonds with the B--B
bond in diborane(4) as an unconventional
halogen acceptor . . . . . . . . . . . . 128--137
Wenfang Liu and
Bingqiang Wang and
Caiyun Zhang and
Xiaofen Yin and
Jian Zhang Theoretical study on a chemosensor for
fluoride anion-based on a urea
derivative . . . . . . . . . . . . . . . 138--144
A. Subha Mahadevi and
G. Narahari Sastry Modulation of hydrogen bonding upon ion
binding: Insights into cooperativity . . 145--153
Ali Ebrahimi and
Najmeh Mostafavi and
Pouya Karimi Presentation of a new index for
estimation of aromaticity in halo- and
cyanobenzenes: the role of potential
energy in aromaticity . . . . . . . . . 154--161
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 2 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 114, Issue 2 . . . . i--ii
Amitesh Maiti Review: Atomistic modeling toward
high-efficiency carbon capture: a brief
survey with a few illustrative examples 163--175
Li-ling Ai and
Jing-yao Liu Theoretical study on the reaction of
(Z)-CF$_3$CH\doublebondCHCF$_3$ with OH
radicals . . . . . . . . . . . . . . . . 176--182
Xiao-Hong Shang and
Yu-Qi Liu and
Juan-Juan Su and
Godefroid Gahungu and
Xiao-Chun Qu and
Zhi-Jian Wu Theoretical study on the electronic
structures and optical properties of
blue-green and blue phosphorescent
iridium(III) complexes with
tetraphenylimidodiphosphinate ligand . . 183--191
Milan Z. Milovanovi\'c and
Stanka V. Jerosimi\'c Theoretical investigation of geometry
and stability of small lithium-iodide
Li$_n$I ($ n = 2 $--$6$ ) clusters . . . 192--208
Maria Belén Márquez and
Silvia Antonia Brandán A structural and vibrational
investigation on the antiviral
deoxyribonucleoside thymidine agent in
gas and aqueous solution phases . . . . 209--221
Yuan-chao Li and
Ya-qing Feng and
Ya-ting Wang and
Chen-cheng Fan and
Xiu-jun Liu and
Xiang-gao Li and
Bao Zhang Design of high-performance chlorine type
dyes for dye-sensitized solar cells . . 222--232
Xiao-Yin Pan and
Viraht Sahni Letter to the Editor: Comment on
``Density and physical current density
functional theory'' . . . . . . . . . . 233--236
Katsuhiko Koyanagi and
Yukiumi Kita and
Masanori Tachikawa Corrigendum: Vibrational enhancement of
positron affinities for nonpolar carbon
dioxide and carbon disulfide molecules:
Multi-component molecular orbital study
for vibrational excited states . . . . . 237--238
Minhhuy Hô and
Ramón Hernández-Lamoneda Corrigendum: Theoretical study of the
agostic bond in Me$_2$ Al(tBu$_2$
pz)$_2$ Li(THF) . . . . . . . . . . . . 239--239
Anonymous Cover Image: Cover, Volume 114, Issue 3 i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 3 . . . . . . . . . . . . . . . . iii--iv
Alexander B. Rozhenko and
Sergiy S. Mykhaylychenko and
Nadiya V. Pikun and
Yuriy G. Shermolovich and
Jerzy Leszczynski Intermediate carbene formation in the
reaction of thioamides with phosphorus
(III) derivatives: Quantum chemical
investigation . . . . . . . . . . . . . 241--248
Guangcai Ma and
Yulin Li and
Lixin Wei and
Yongjun Liu and
Chengbu Liu A density functional theory study on the
catalytic mechanism of
hydroxycinnamoyl-CoA hydratase-lyase . . 249--254
Mojtaba Alipour Theoretical determination of the
differential polarizability and
anisotropy of alkaline earth oxide
nanoclusters (BeO)$_n$ [$ n = 2 $--$9$
]: the basis set and electron
correlation effects . . . . . . . . . . 255--260
Andrzej Eilmes Effect of molecular vibrations on the
MD/QC-simulated absorption spectra . . . 261--270
Rahla Naghma and
Bobby Antony Total scattering cross sections for
ethylene by electron impact for incident
electron energies from 1 to 2000 eV . . 271--277
Shang-Ying Wu and
Yun-Min Lee and
Jong-Shinn Wu and
Ming-Chang Lin Ab initio chemical kinetics for the
unimolecular decomposition of
Si$_2$H$_5$ radical and related reverse
bimolecular reactions . . . . . . . . . 278--288
Maoping Pu and
Timofei Privalov Multiple-pathways of carbon dioxide
binding by a Lewis acid
[B(C$_6$F$_5$)$_3$] and a Lewis base
[P(tBu)$_3$]: the energy landscape
perspective . . . . . . . . . . . . . . 289--294
Mehdi D. Esrafili and
Parvin Esmailpour and
Fariba Mohammadian-Sabet and
Mohammad Solimannejad Substituent effects on cooperativity
between lithium bonds . . . . . . . . . 295--301
János J. Ladik Letters to the Editor: Comment on
``Electronic states of mixed base pairs
systems of DNA and the effect of base
composition and sequences on the band
structures using screw axis
translational symmetry'' . . . . . . . . 302--302
Peng Xie and
Hiroyuki Teramae and
Kai Liu and
Yuriko Aoki Letters to the Editor: Reply to the
comment of J. Ladik on ``Electronic
states of mixed base pairs systems of
DNA and the effect of base composition
and sequences on the band structures
using screw axis translational
symmetry'' . . . . . . . . . . . . . . . 303--303
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 4 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 114, Issue 4 . . . . i--ii
José S. Duca and
Jason B. Cross Review: Quantum mechanical approaches to
structurally informed design . . . . . . 305--313
Zejin Yang and
Wenning Pang and
Patrick Duffy and
Feng Wang Valence orbital response to methylation
of uracil . . . . . . . . . . . . . . . 314--320
Jonas Boström and
Valera Veryazov and
Francesco Aquilante and
Thomas Bondo Pedersen and
Roland Lindh Analytical gradients of the second-order
Mòller--Plesset energy using Cholesky
decompositions . . . . . . . . . . . . . 321--327
Ambrish Kumar Srivastava and
Neeraj Misra Theoretical investigations on the
superhalogen properties and interaction
of PdO$_n$ ($ n = 1 $--$5$ ) species . . 328--332
Joshua Watts and
Elizabeth Howell and
John K. Merle Theoretical studies of complexes between
Hg(II) ions and l-cysteinate amino acids 333--339
Yongseon Kim and
Sujin Choi and
Subin Kim Investigation of the change in the
electronic properties of FeF$_3$ by the
introduction of oxygen using a molecular
orbital method . . . . . . . . . . . . . 340--344
Shi Liu and
Sriraj Srinivasan and
Michael C. Grady and
Masoud Soroush and
Andrew M. Rappe Backbiting and $ \beta $-scission
reactions in free-radical polymerization
of methyl acrylate . . . . . . . . . . . 345--360
Bahtiyar A. Mamedov Israfil I. Guseinov: a pioneer of the
quantum theory of atomic, molecular, and
nuclear systems* . . . . . . . . . . . . 361--366
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 5 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 114, Issue 5 . . . . i--ii
Rongri Tan and
Dongqi Wang and
Lin Hu and
Feng-Shou Zhang Probing the Reactivity of Hydroxyl
Radicals toward Isolated Thymine Using
Theoretical Calculations . . . . . . . . 367--374
Jing Zhang and
Xiang Sheng and
QianQian Hou and
Yongjun Liu Theoretical investigation on the
dissociation of (R)-benzoin catalyzed by
benzaldehyde lyase . . . . . . . . . . . 375--382
Amlan K. Roy Ro-vibrational studies of diatomic
molecules in a shifted Deng--Fan
oscillator potential . . . . . . . . . . 383--391
Gökçen A. Çiftcio\uglu and
Carl Trindle Computational estimates of
thermochemistry and pK$_a$ values of
cyclopropenyl imine superbases . . . . . 392--399
Xueying Zhang and
Xiaoyan Li and
Yanli Zeng and
Lingpeng Meng and
Shijun Zheng A comparative study of some lithium and
hydrogen-bonded complexes: Ab initio and
QTAIM studies . . . . . . . . . . . . . 400--408
Yushuang Li and
Qian Liu and
Xiaoqi Zheng and
Ping-an He UC-Curve: a highly compact $2$D
graphical representation of protein
sequences . . . . . . . . . . . . . . . 409--415
Oleg S. Nychyporenko and
Olga P. Melnyk and
Olexandr O. Viniychuk and
Tetiana M. Pinchuk-Rugal and
Volodymyr A. Brusentsov and
Elena L. Pavlenko and
Oksana P. Dmytrenko and
Nikolay P. Kulish and
Olexiy D. Kachkovsky Shape and location of multiple charge
carriers in linear $ \pi $-electron
systems . . . . . . . . . . . . . . . . 416--428
Zerong Daniel Wang and
Meagan Hysmith and
Motoko Yoshida and
Ben George and
Perla Cristina Quintana Theoretical study of the vibrational
frequencies of carbon disulfide . . . . 429--435
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 6 . . . . . . . . . . . . . . . . iii--iv
Anonymous Cover Image, Volume 114, Issue 6 . . . . i--ii
Anonymous Cover Image, Volume 114, Issue 7 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 7 . . . . . . . . . . . . . . . . iii--iv
Richard H. Squire and
Norman H. March and
Angel Rubio Are there really Cooper pairs and
persistent currents in aromatic
molecules? . . . . . . . . . . . . . . . 437--440
Shi-Lin Hu and
Zeng-Xiu Zhao and
Ting-Yun Shi B-spline one-center method for molecular
Hartree--Fock calculations . . . . . . . 441--448
Saba Niaz and
Taniya Manzoor and
Nasarul Islam and
Altaf Hussain Pandith Theoretical investigations on
C$_2$H$_4$Nb complex as a potential
hydrogen storage system, using
Mòller--Plesset (MP2) and density
functional theory . . . . . . . . . . . 449--457
Bo Zhu and
Zhong Ling Lang and
Li Kai Yan and
Muhammad Ramzan Saeed Ashraf Janjua and
Zhong Min Su A comparative DFT study on the mechanism
of olefin epoxidation catalyzed by
substituted binuclear peroxotungstates
([SeO$_4$WO(O$_2$)$_2$MO(O$_2$)$_2$]$^{n-}$ (M = Ti$^{IV}$, V$^V$, Ta$^V$, Mo$^{VI}$, W$^{VI}$, Tc$^{VII}$, and Re$^{VII}$)) 458--462
Sufyan Naji and
Adil Belhaj and
Hicham Labrim and
Mohamed Bhihi and
Abdelilah Benyoussef and
Abdallah El Kenz Electronic and magnetic properties of
iron adsorption on graphene with double
hexagonal geometry . . . . . . . . . . . 463--467
Xiao-Yan Deng and
Guang-Hua Liu and
Xi-Ping Jing and
Guang-Shan Tian On-site correlation of $p$-electron in $
d^{10}$ semiconductor zinc oxide . . . . 468--472
Dawid G\kaszowski and
Marek Ilczyszyn Nature of Brònsted acid--noble atom
contacts: a reevaluation of hydrogen
bonding criteria . . . . . . . . . . . . 473--480
Anonymous Cover Image, Volume 114, Issue 8 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 8 . . . . . . . . . . . . . . . . iii--iv
Coen de Graaf and
Mar Reguero Review: Methods for describing
open-shell systems: Following the trail
of Rosa Caballol's research . . . . . . 481--492
Giorgio Speranza and
Luca Minati Charge distribution in homonuclear
bonds: a semiempirical modeling . . . . 493--500
Carlos M. Silva and
Poliana L. Silva and
Josefredo R. Pliego Prediction of the pH-rate profile for
dimethyl sulfide oxidation by hydrogen
peroxide: the role of elusive H$_3$
O$_2^+$ Ion . . . . . . . . . . . . . . 501--507
Ezequiel F. V. Leitão and
Elizete Ventura and
Otávio L. de Santana and
Silmar A. do Monte Electronic properties of the low-lying
spin states of dimethylnitrosamine
coordinated to Fe(III) heme models: an
ab initio study . . . . . . . . . . . . 508--520
Ambrish Kumar Srivastava and
Neeraj Misra Ab initio investigations on the
stabilities of AuO$_n^{q-}$ ($ q = 0$ to
$3$; $ n = 1$ to $4$) species:
Superhalogen behavior of AuO$_n$ ($ n
\geq 2$) and their interactions with an
alkali metal . . . . . . . . . . . . . . 521--524
Filipe Teixeira and
Ricardo Mosquera and
André Melo and
Cristina Freire and
Maria Natália D. S. Cordeiro Charge distribution in Mn(salen)
complexes . . . . . . . . . . . . . . . 525--533
\Lukasz Walewski and
Przemys\law Dopieralski and
Oleg V. Shishkin and
Zdzis\law Latajka Quantum delocalization of benzene in the
ring puckering coordinates . . . . . . . 534--542
Anonymous Cover Image, Volume 114, Issue 9 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 9 . . . . . . . . . . . . . . . . iii--iv
Koji Yasuda and
Hironori Maruoka Efficient calculation of two-electron
integrals for high angular basis
functions . . . . . . . . . . . . . . . 543--552
George Papamokos and
Jens Dreyer and
Luciano Navarini and
Paolo Carloni Trapping acrylamide by a Michael
addition: a computational study of the
reaction between acrylamide and niacin 553--559
Cheng-Long Wang and
Jian Wang and
Fu-Quan Bai and
Jie Chen and
Hong-Xing Zhang Molecular design of organic dyes with
diketopyrrolopyrrole for dye-sensitized
solar cell: a theoretical approach . . . 560--567
Kati Finzel How does the ambiguity of the electronic
stress tensor influence its ability to
serve as bonding indicator . . . . . . . 568--576
Masaaki Saitow and
Tomonori Ida and
Yuji Mochizuki Improved description of the orbital
relaxation effect by practical use of
the self-energy . . . . . . . . . . . . 577--586
Peter Pogány and
Attila Kovács and
Rudy J. M. Konings Theoretical study of Pu and Am
tetracarbide molecules . . . . . . . . . 587--597
Wen Guo Xie and
Dan Qing Fang and
Wen Juan Wu and
Rong Zhang and
Guo Hua Zeng and
Shao Jie Ma and
Jing Heng Wu and
Yong Shen 3D-QSAR studies and molecular design on
a novel series of pyrimidine
benzimidazoles as Lck inhibitors . . . . 598--609
Anonymous Cover Image, Volume 114, Issue 10 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 10 . . . . . . . . . . . . . . . . iii--iv
Sarah Wolf and
Emanuele Curotto and
Massimo Mella Review: Quantum Monte Carlo methods for
constrained systems . . . . . . . . . . 611--625
Aleksandar Staykov and
Junichiro Yamabe and
Brian P. Somerday Effect of hydrogen gas impurities on the
hydrogen dissociation on iron surface 626--635
Takehiro Yoshikawa and
Toshiyuki Takayanagi Nonadiabatic relaxation dynamics of
water anion cluster and its isotope
effects by ring-polymer molecular
dynamics simulation . . . . . . . . . . 636--641
Haiyang Jiang and
Yanwei Sun and
Huiling Liu and
Xuri Huang Theoretical study on mechanism of
cinchona alkaloids catalyzed asymmetric
conjugate addition of dimethyl malonate
to $ \beta $-nitrostyrene . . . . . . . 642--651
Amr Ali Attia and
Radu Silaghi-Dumitrescu A theoretical study on the reaction
pathways of peroxynitrite formation and
decay at nonheme iron centers . . . . . 652--665
Mohammad Izadyar and
Mohammad Khavani Quantum chemistry aspects of the solvent
effects on the ene reaction of
1-Phenyl-1,3,4-triazolin-2,5-dione and
$2$-methyl-$2$-butene . . . . . . . . . 666--674
Zikri Altun and
Erdi A. Bleda and
Carl Trindle and
Jason Wang Thermochemistry of N-heterocyclic
carbenes with $5$-, $4$-, $3$-, and
$2$-membered rings . . . . . . . . . . . 675--687
Anonymous Cover Image, Volume 114, Issue 11 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 11 . . . . . . . . . . . . . . . . iii--iv
Vladimir Rossikhin and
Eugene Voronkov and
Sergiy Okovytyy and
Tetiana Sergeieva and
Karina Kapusta and
Jerzy Leszczynski Accurate calculations of dynamic first
hyperpolarizability: Construction of
physically justified Slater-type basis
sets . . . . . . . . . . . . . . . . . . 689--695
Padeleimon Karafiloglou and
Katerina Kyriakidou Unpaired electrons, spin polarization,
and bond orders in radicals from the
2-RDM in orbital spaces: Basic notions
and testing calculations . . . . . . . . 696--707
Ranjita Das and
Pratim Kumar Chattaraj Guest--host interaction in an aza crown
analog . . . . . . . . . . . . . . . . . 708--719
Ying Gao and
Hong-Liang Xu and
Rong-Lin Zhong and
Shi-Ling Sun and
Zhong-Min Su Probing the relationship between spin
contamination and first
hyperpolarizability: Open-shell Möbius
anion . . . . . . . . . . . . . . . . . 720--724
Jun Li and
Hongcun Bai and
Nini Yuan and
Yuhua Wu and
Yujia Ma and
Ping Xue and
Yongqiang Ji Density functional theory studies of
Si$_{36}$H$_{36}$ and C$_{36}$H$_{36}$
nanocages . . . . . . . . . . . . . . . 725--730
Maha Chaieb and
Héla Habli and
Leila Mejrissi and
Brahim Oujia and
Florent Xavier Gadéa Ab initio spectroscopic study for the
NaRb molecule in ground and excited
states . . . . . . . . . . . . . . . . . 731--747
Shoubao Gao and
Wei Wei and
Bin Zheng and
Yuzhi Song and
Qingtian Meng Dynamical properties of S($^3$P) + HD
reaction on $ 1^3 A \prime \prime $
state and their quantum wavepacket
calculation . . . . . . . . . . . . . . 748--754
Anonymous Cover Image, Volume 114, Issue 12 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 12 . . . . . . . . . . . . . . . . iii--iv
Nicola Magnani Perspective: Spectroscopic and magnetic
investigations of actinide-based
nanomagnets . . . . . . . . . . . . . . 755--759
Peng Li and
Wenxia Niu and
Tao Gao and
Hongyan Wang Gas-phase water activation by Th atom:
Reaction mechanisms and topological
analysis . . . . . . . . . . . . . . . . 760--768
Chuanzhi Sun and
Kui Wang and
Haitao Sun and
Nan Sun and
Dezhan Chen A DFT study on a mutipathways, one
product reaction: Initially divergent
radical reactions reconverge to form a
single product . . . . . . . . . . . . . 769--781
Andre Laestadius and
Michael Benedicks Hohenberg--Kohn theorems in the presence
of magnetic field . . . . . . . . . . . 782--795
Diego Paschoal and
Marcello F. Costa and
Hélio F. Dos Santos NLO-X (X = I--III): New Gaussian basis
sets for prediction of linear and
nonlinear electric properties . . . . . 796--804
Hsueh-Chien Li and
Jeng-Da Chai and
Ming-Kang Tsai Assessment of dispersion-improved
exchange-correlation functionals for the
simulation of CO$_2$ binding by
alcoholamines . . . . . . . . . . . . . 805--812
Astrid Nikodem and
Alexei V. Matveev and
Thomas M. Soini and
Notker Rösch Load balancing by work-stealing in
quantum chemistry calculations:
Application to hybrid density functional
methods . . . . . . . . . . . . . . . . 813--822
Anonymous Cover Image, Volume 114, Issue 13 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 13 . . . . . . . . . . . . . . . . iii--iv
Thomas Weymuth and
Markus Reiher Review: Inverse quantum chemistry:
Concepts and strategies for rational
compound design . . . . . . . . . . . . 823--837
Thomas Weymuth and
Markus Reiher Gradient-driven molecule construction:
an inverse approach applied to the
design of small-molecule fixating
catalysts . . . . . . . . . . . . . . . 838--850
Luca Bertini and
Claudio Greco and
Piercarlo Fantucci and
Luca De Gioia TDDFT modeling of the CO-photolysis of
Fe$_2$ (S$_2$C$_3$H$_6$)(CO)$_6$, a
model of the [FeFe]-hydrogenase
catalytic site . . . . . . . . . . . . . 851--861
Xiaokang Guo and
Lihui Chen and
Yanyan Zhu and
Anqi Zhang and
Donghui Wei and
Mingsheng Tang A density functional theory study on
Lewis acid-catalyzed transesterification
of $ \beta $-oxodithioesters . . . . . . 862--868
Vladimir Sladek and
Kraiwan Punyain and
Michal Il\vcin and
Vladimír Luke\vs Substitution effect on the
intermolecular halogen and hydrogen
bonds of the $ \sigma $-bonded
fluorinated pyridine$ \cdots $XY/HX
complexes (XY = F$_2$, Cl$_2$, ClF; HX =
HF, HCl) . . . . . . . . . . . . . . . . 869--878
Qingzheng Li and
Houyuan Wang and
Haiping Xia and
Shihao Wei and
Jianhui Yang Density functional study of hydrogen
adsorption and diffusion on Ni-loaded
graphene and graphene oxide . . . . . . 879--884
Neetha Mohan and
Cherumuttathu H. Suresh Accurate binding energies of hydrogen,
halogen, and dihydrogen bonded complexes
and cation enhanced binding strengths 885--894
Anonymous Cover Image, Volume 114, Issue 14 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 14 . . . . . . . . . . . . . . . . iii--iv
Xiaobo He and
Jinghui Lyu and
Hu Zhou and
Guilin Zhuang and
Xing Zhong and
Jian-Guo Wang and
Xiaonian Li Density functional theory study of
$p$-chloroaniline adsorption on Pd
surfaces and clusters . . . . . . . . . 895--899
Marc de Wergifosse and
Vincent Liégeois and
Beno\^\it Champagne Evaluation of the molecular static and
dynamic first hyperpolarizabilities . . 900--910
Haiying Liu and
Genqin Li and
Peng Zhao and
Gang Chen and
Yuxiang Bu Rational design of outer-expanded purine
analogues as building blocks of
DNA-based nanowires with enhanced
electronic properties . . . . . . . . . 911--919
Ciann-Dong Yang and
Shih-Ming Huang Electronic quantum trajectories in a
quantum dot . . . . . . . . . . . . . . 920--930
Alan Miralrio and
Luis Enrique Sansores Electronic structure and stability of
binary and ternary
aluminum-bismuth-nitrogen nanoclusters 931--942
Susan Torabi and
Lukas Hammerschmidt and
Elena Voloshina and
Beate Paulus Ab initio investigation of ground-state
properties of group-12 fluorides . . . . 943--951
Diego R. Alcoba and
Alicia Torre and
Luis Lain and
Ofelia B. Oña and
Josep M. Oliva Determination of Heisenberg exchange
coupling constants in clusters with
magnetic sites: a local spin approach 952--958
Anonymous Cover Image, Volume 114, Issue 15 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 15 . . . . . . . . . . . . . . . . iii--iv
Erkki Brändas and
Ágnes Szabados and
Péter Surján Preface . . . . . . . . . . . . . . . . 959--960
Erkki Brändas Editorial: The statement of goals of the
International Society for Theoretical
Chemical Physics . . . . . . . . . . . . 961--962
Cleanthes A. Nicolaides Perspectives: Quantum chemistry and its
``ages'' . . . . . . . . . . . . . . . . 963--982
Wenjian Liu Perspectives: Relativistic Hamiltonians 983--986
Franti\vsek Karlický and
Michal Otyepka Perspectives: Challenges in the
theoretical description of nanoparticle
reactivity: Nano zero-valent iron . . . 987--992
Michael Filatov and
Wenli Zou and
Dieter Cremer Review: Calculation of response
properties with the normalized
elimination of the small component
method . . . . . . . . . . . . . . . . . 993--1005
Haibo Ma Hydration structure of Na$^+$, K$^+$,
F$^-$, and Cl$^-$ in ambient and
supercritical water: a quantum
mechanics/molecular mechanics study . . 1006--1011
Irina Osadchuk and
Tõnis Pehk and
Anne Paju and
Margus Lopp and
Mario Öeren and
Toomas Tamm Isomers and conformers of complexes of
Ti(O i Pr)$_4$ with
cyclopentane-1,2-dione: NMR study and
DFT calculations . . . . . . . . . . . . 1012--1018
Hristina R. Zhekova and
Michael Seth and
Tom Ziegler A perspective on the relative merits of
time-dependent and time-independent
density functional theory in studies of
the electron spectra due to transition
metal complexes. An illustration through
applications to copper tetrachloride and
plastocyanin . . . . . . . . . . . . . . 1019--1029
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 16 . . . . . . . . . . . . . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 16 . . . . . . . . . . . . . . . . iii--iv
Károly Németh Perspectives: Materials design by
quantum-chemical and other
theoretical/computational means:
Applications to energy storage and
photoemissive materials . . . . . . . . 1031--1035
Marco Masia and
Elvira Gu\`ardia and
Paolo Nicolini Perspectives: The force matching
approach to multiscale simulations:
Merits, shortcomings, and future
perspectives . . . . . . . . . . . . . . 1036--1040
István Mayer Perspectives: Effective atomic orbitals:
a tool for understanding electronic
structure of molecules . . . . . . . . . 1041--1047
Péter Jeszenszki and
Péter R. Nagy and
Tamás Zoboki and
Ágnes Szabados and
Péter R. Surján Perspectives of APSG-based
multireference perturbation theories . . 1048--1052
Sumitendra Mazumdar and
Rudolf Torsten Clay Review: The chemical physics of
unconventional superconductivity . . . . 1053--1059
Robert Kalescky and
Elfi Kraka and
Dieter Cremer Are carbon---halogen double and triple
bonds possible? . . . . . . . . . . . . 1060--1072
Harris J. Silverstone Convergence of the bipolar expansion for
the Coulomb potential . . . . . . . . . 1073--1078
Elena F. Sheka The uniqueness of physical and chemical
natures of graphene: Their coherence and
conflicts . . . . . . . . . . . . . . . 1079--1095
Anonymous Cover Image, Volume 114, Issue 17 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 17 . . . . . . . . . . . . . . . . iii--iv
Branko Ruscic Perspectives: Uncertainty quantification
in thermochemistry, benchmarking
electronic structure computations, and
Active Thermochemical Tables . . . . . . 1097--1101
Erik D. Hedegård and
Hans Jòrgen Aa. Jensen and
Jacob Kongsted Perspectives: Polarizable embedding
based on multiconfigurational methods:
Current developments and the road ahead 1102--1107
Lan Cheng and
Stella Stopkowicz and
Jürgen Gauss Review: Analytic energy derivatives in
relativistic quantum chemistry . . . . . 1108--1127
Takeshi Baba and
Toru Matsui and
Katsumasa Kamiya and
Masayoshi Nakano and
Yasuteru Shigeta A density functional study on the pK$_a$
of small polyprotic molecules . . . . . 1128--1134
András Csehi and
Gábor J. Halász and
Ágnes Vibók Molecular switch properties of
$7$-hydroxyquinoline compounds . . . . . 1135--1145
Yuki Oba and
Masanori Tachikawa Theoretical investigation of a positron
binding to an aspartame molecule using
the ab initio multicomponent molecular
orbital approach . . . . . . . . . . . . 1146--1149
Philip E. Hoggan and
Ahmed Boufergu\`ene Quantum Monte Carlo for activated
reactions at solid surfaces: Time well
spent on stretched bonds . . . . . . . . 1150--1156
Anonymous Cover Image, Volume 114, Issue 18 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 18 . . . . . . . . . . . . . . . . iii--iv
John F. Dobson Perspectives: Beyond pairwise additivity
in London dispersion interactions . . . 1157--1161
Shmuel Zilberg Perspectives: Chemical reaction with two
different elementary transition states 1162--1168
Mario Piris and
Jesus M. Ugalde Perspective on natural orbital
functional theory . . . . . . . . . . . 1169--1175
Ingvar Lindgren Review: Development of many-body
perturbation theory: How to combine with
quantum electrodynamics . . . . . . . . 1176--1182
Gunnar Nyman Tutorial Review: Computational methods
of quantum reaction dynamics . . . . . . 1183--1198
Yann Cornaton and
Emmanuel Fromager Double hybrid density-functional theory
using the coulomb-attenuating method . . 1199--1211
Debarati Bhattacharya and
Nayana Vaval and
Sourav Pal Electronic transition dipole moment: a
semi-biorthogonal approach within
valence universal coupled cluster
framework . . . . . . . . . . . . . . . 1212--1219
Jayesh S. Bhatt and
Peter J. McDonald and
David A. Faux and
Nicholas C. Howlett and
Sergey V. Churakov NMR relaxation parameters from molecular
simulations of hydrated inorganic
nanopores . . . . . . . . . . . . . . . 1220--1228
János J. Ladik and
Attila Bende Quantum molecular biological
investigation of the onset of cancer . . 1229--1235
Anonymous Cover Image, Volume 114, Issue 19 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 19 . . . . . . . . . . . . . . . . iii--iv
Alfonso Hernández-Laguna and
Claro Ignacio Sainz-Díaz Preface . . . . . . . . . . . . . . . . 1237--1238
Juan Andrés and
Patricio González-Navarrete and
Vicent Sixte Safont Reviews: Unraveling reaction mechanisms
by means of Quantum Chemical Topology
Analysis . . . . . . . . . . . . . . . . 1239--1252
Sérgio F. Sousa and
Nuno M. F. S. A. Cerqueira and
Natércia F. Brás and
Pedro A. Fernandes and
Maria J. Ramos Reviews: Enzymatic ``tricks'':
Carboxylate shift and sulfur shift . . . 1253--1256
Erika J. Palin and
Martin T. Dove and
Simon A. T. Redfern and
Joaquín Ortega-Castro and
Claro Ignacio Sainz-Díaz and
Alfonso Hernández-Laguna Reviews: Computer simulations of cations
order-disorder in 2:1 dioctahedral
phyllosilicates using cation-exchange
potentials and Monte Carlo methods . . . 1257--1286
Roberto Dovesi and
Roberto Orlando and
Alessandro Erba and
Claudio M. Zicovich-Wilson and
Bartolomeo Civalleri and
Silvia Casassa and
Lorenzo Maschio and
Matteo Ferrabone and
Marco De La Pierre and
Philippe D'Arco and
Yves Noël and
Mauro Caus\`a and
Michel Rérat and
Bernard Kirtman Software News & Updates: \sc Crystal14: a
program for the ab initio investigation
of crystalline solids . . . . . . . . . 1287--1317
Rocío Rodríguez-Cantano and
Tomás González-Lezana and
Pablo Villarreal and
David López-Durán and
Franco A. Gianturco and
Gerardo Delgado-Barrio Path integral Monte Carlo calculations
of calcium-doped $^4$He clusters . . . . 1318--1326
Anonymous Cover Image, Volume 114, Issue 20 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 20 . . . . . . . . . . . . . . . . iii--iv
António J. C. Varandas Reviews: Odd-hydrogen: an account on
electronic structure, kinetics, and role
of water in mediating reactions with
atmospheric ozone. Just a catalyst or
far beyond? . . . . . . . . . . . . . . 1327--1349
Rodrigo Casasnovas and
Joaquin Ortega-Castro and
Juan Frau and
Josefa Donoso and
Francisco Muñoz Reviews: Theoretical pK$_a$ calculations
with continuum model solvents,
alternative protocols to thermodynamic
cycles . . . . . . . . . . . . . . . . . 1350--1363
Paolo Lazzeretti Tutorial Reviews: Invariance of
molecular response properties under a
coordinate translation . . . . . . . . . 1364--1392
Jaime Fernández Rico and
Rafael López and
Ignacio Ema and
Guillermo Ramírez Nuclear cusp conditions and their
fulfillment in molecular calculations
with Slater basis sets . . . . . . . . . 1393--1400
Falk Richter and
Philippe Carbonniere and
Claude Pouchan Toward linear scaling: Locality of
potential energy surface coupling in
valence coordinates . . . . . . . . . . 1401--1411
Anonymous Cover Image, Volume 114, Issue 21 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 21 . . . . . . . . . . . . . . . . iii--iv
David J. Masiello Perspective: Multiscale theory and
simulation of plasmon-enhanced molecular
optical processes . . . . . . . . . . . 1413--1420
Ranjita Das and
Jean-Louis Vigneresse and
Pratim Kumar Chattaraj Review: Chemical reactivity through
structure-stability landscape . . . . . 1421--1429
Zoi Salta and
Agnie M. Kosmas Computational study of the reaction of
the methylsulfonyl radical,
CH$_3$S(O)$_2$, with NO$_2$ . . . . . . 1430--1437
Teng-Fei Gao and
Hong Zhang Hydrogen storage in porous structures of
adamantane-based nitrogen-heterocyclic
ring with diamond-like structure . . . . 1438--1444
Andre Laestadius Density functionals in the presence of
magnetic field . . . . . . . . . . . . . 1445--1456
Ken-Fa Cheng and
Min-Hsien Liu and
Pang-Hsing Ho Comparative theoretical synthesis of
high-energy density materials
2,4,6-trinitro-1,3,5-triazine . . . . . 1457--1465
Joonghan Kim and
Jeongho Kim Density functional and
multiconfigurational ab initio study of
the ground and excited states of Os$_2$ 1466--1471
Nicola Tasinato What are the spectroscopic properties of
HFC-32? Answers from DFT . . . . . . . . 1472--1485
Keisaku Ishii Best molecular multiple quantum bit for
the diatomic molecular quantum computer
using potassium nitride and calcium
nitride through vibrational progression 1486--1494
Anonymous Cover Image, Volume 114, Issue 22 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 22 . . . . . . . . . . . . . . . . iii--iv
Mohammad Mostafanejad Tutorial Reviews: Basics of the spin
Hamiltonian formalism . . . . . . . . . 1495--1512
A. K. Srivastava and
N. Misra The highest oxidation state of Au
revealed by interactions with successive
Cl ligands and superhalogen properties
of AuCl$_n$ ($ n = $ 1--6) species . . . 1513--1517
H. Kitamura Density-matrix theory of quantum
dynamics under a strong external field
switched on nonadiabatically . . . . . . 1518--1527
Marco A. S. Trindade Factor groups, semidirect product and
quantum chemistry . . . . . . . . . . . 1528--1533
Jeremy Rabone and
Attila Kovács A DFT investigation of the interactions
of Pd, Ag, Sn, and Cs with silicon
carbide . . . . . . . . . . . . . . . . 1534--1545
Kati Finzel ELF and its relatives --- a detailed
study about the robustness of the atomic
shell structure in real space . . . . . 1546--1558
Subhi Baishya and
Ramesh C. Deka Catalytic activities of Au$_6$,
Au$_6^-$, and Au$_6^+$ clusters for CO
oxidation: a density functional study 1559--1566
Anonymous Cover Image, Volume 114, Issue 23 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 23 . . . . . . . . . . . . . . . . iii--iv
Kazuhide Ichikawa and
Masahiro Fukuda and
Akitomo Tachibana Study of simulation method of time
evolution of atomic and molecular
systems by quantum electrodynamics . . . 1567--1580
Victor García and
David Zorrilla and
Manuel Fernández Simplified box orbitals: a spatially
restricted alternative to the
Slater-type orbitals . . . . . . . . . . 1581--1593
Xiang Zhang Theoretical study on S$_H$2 reaction of
methyl radical with three-membered ring 1594--1601
Gao-Feng Wei and
Wen-Li Chen Arbitrary $l$-wave bound states of the
Schrödinger equation for the hyperbolical
molecular potential . . . . . . . . . . 1602--1606
Dmitry I. Lyakh Scale-adaptive tensor algebra for local
many-body methods of electronic
structure theory . . . . . . . . . . . . 1607--1618
Babita Rani and
Keya Dharamvir A first principle study of adsorption of
two proximate nitrogen atoms on graphene 1619--1629
Céline Dupont and
Xiaowen Wan and
Mikhail Petukhov and
Peter Krüger Interaction of Mo(CO)$_6$ and its
derivative fragments with the Cu(001)
surface: Influence on the decomposition
process . . . . . . . . . . . . . . . . 1630--1635
Anonymous Cover Image, Volume 114, Issue 24 . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 114,
Issue 24 . . . . . . . . . . . . . . . . iii--iv
Kanika Bhattacharjee and
Pradeep Kumar Shukla A DFT study of reactions of
methyldiazonium ion with DNA/RNA
nucleosides: Investigating effect of
sugar moiety on methylation pattern of
bases . . . . . . . . . . . . . . . . . 1637--1644
Michael Baer Time-dependent molecular fields created
by the interaction of an external
electromagnetic field with a molecular
system . . . . . . . . . . . . . . . . . 1645--1659
Timothy Ganesan Investigation of dephasing in an open
quantum system under chaotic influence
via a fractional Kohn--Sham scheme . . . 1660--1669
Angeles Carmona and
Andres M. Encinas and
Margarida Mitjana Effective resistances for ladder-like
chains . . . . . . . . . . . . . . . . . 1670--1677
Kristen Lewis and
Kari Copeland and
Glake Hill One-electron redox properties of DNA
nucleobases and common tautomers . . . . 1678--1684
Qiang Li and
Sheng-Xian Xu and
Jing-Lan Wang and
Hong-Ying Xia and
Feng Zhao and
Yi-Bo Wang Theoretical insights into the absorption
and emission properties of blue
luminescent copper(I) complexes based on
the pyrazolyl--pyridine ligands . . . . 1685--1691
Ying Gao and
Heng-Qing Wu and
Rong-Lin Zhong and
Hong-Liang Xu and
Shi-Ling Sun and
Liang Zhao and
Zhong-Min Su The effect of boron nitride nanotubes
size on the HArF interaction by NBO and
AIM analysis . . . . . . . . . . . . . . 1692--1696
Fernando A. Figueredo and
Julio R. Maza and
Steven R. Kirk and
Samantha Jenkins Quantum topology phase diagrams for the
cis- and trans-isomers of the cyclic
contryphan-Sm peptide . . . . . . . . . 1697--1706
Anonymous Issue information . . . . . . . . . . . i--v
Honghong Zhang and
Xue Zhao and
Dezhan Chen A computational investigation of the
hydrogenation of imines catalyzed by
rhodium thiolate complexes . . . . . . . 1--5
Wenxia Niu and
Hong Zhang and
Peng Li and
Tao Gao Gas-phase ammonia activation by Th,
Th$^+$, and Th$^{2+}$: Reaction
mechanisms, bonding analysis, and rate
constant calculations . . . . . . . . . 6--18
David López-Durán and
Néstor Aguirre and
Gerardo Delgado-Barrio and
Pablo Villarreal and
Franco Gianturco and
María de Lara-Castells Potential energy surface and bound
states of the (X$^4\Sigma$)KRb-K complex 19--27
Steve Scheiner The interplay between charge transfer,
rehybridization, and atomic charges in
the internal geometry of subunits in
noncovalent interactions . . . . . . . . 28--33
Adamou Koko Dang and
Conrad Bertrand Tabi and
Henri Paul Ekobena Fouda and
Timoleon Crepin Kofané Discrete charge patterns in a
Holstein--SSH DNA lattice . . . . . . . 34--41
Nina Tymi\'nska and
Marta W\loch and
A. Timothy Royappa Mind the correct basis set: a case study
for predicting gas phase acidities of
small compounds using calculations from
first principles . . . . . . . . . . . . 42--49
Chang-Geng Luo and
Chao-Zheng He and
Hua-Yang Li and
Gen-Quan Li and
Shuai Zhang and
Xu-Yan Liu Structures and electronic properties of
the small rubidium-doped silicon
RbSi$_n$ ($ n = $ 1--12) clusters . . . 50--58
Anonymous Cover Image, Volume 115, Issue 2 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 115,
Issue 2 . . . . . . . . . . . . . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Chuanzhi Sun and
Mingshu Liu and
Haitao Sun and
Fang Hang and
Nan Sun and
Dezhan Chen Theoretical mechanism for selective
catalysis of ruthenium complex catalyzed
hydroboration of terminal alkynes to
Z-vinylboronates . . . . . . . . . . . . 59--67
Li Ping Cheng and
Jing Li Wang and
Ying Xin Sun Theoretical study of the decomposition
mechanism of a series of group III
triazides X(N$_3$)$_3$ (X = B, Al, Ga) 68--76
Priscilla Mendes Arruda and
Antônio Canal Neto and
Mauro Cesar Martins Campos and
Henrique Raulino Coelho da Cruz and
Fábio Alves dos Santos Molecule-adapted basis sets optimized
with a quantum Monte Carlo method . . . 77--83
Bisheng Tan and
Ming Huang and
Xinping Long and
Jinshan Li and
Xiaodong Yuan and
Ruijuan Xu From planes to cluster: the design of
polynitrogen molecules . . . . . . . . . 84--89
Thomas Weymuth and
Markus Reiher Systematic dependence of
transition-metal coordination energies
on density-functional parametrizations 90--98
WenKai Tian and
QingZhong Li Competition between halogen bond and
hydrogen bond in complexes of
superalkali Li$_3$S and halogenated
acetylene XCCH (X = F, Cl, Br, and I) 99--105
Anonymous Cover Image, Volume 115, Issue 3 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 115,
Issue 3 . . . . . . . . . . . . . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Peter Deglmann and
Ansgar Schäfer and
Christian Lennartz Review: Application of quantum
calculations in the chemical industry
--- an overview . . . . . . . . . . . . 107--136
Mihai V. Putz and
Ottorino Ori Predicting bondons by Goldstone
mechanism with chemical topological
indices . . . . . . . . . . . . . . . . 137--143
Munmun Khatua and
Utpal Sarkar and
Pratim Kumar Chattaraj Reactivity dynamics of a confined
molecule in presence of an external
magnetic field . . . . . . . . . . . . . 144--157
José Juan Peña and
Jesús García-Martínez and
Jesus García-Ravelo and
Jesus Morales Bound state solutions of $D$-dimensional
Schrödinger equation with
exponential-type potentials . . . . . . 158--164
Afshan Mohajeri and
Nafiseh Bitaab Investigating the nature of
intermolecular and intramolecular bonds
in noble gas containing molecules . . . 165--171
Héla Habli and
Leila Mejrissi and
Noureddine Issaoui and
Saud Jamil Yaghmour and
Brahim Oujia and
Florent Xavier Gadéa Ab initio calculation of the electronic
structure of the strontium hydride ion
(SrH$^+$) . . . . . . . . . . . . . . . 172--186
Rajendran Sathya and
Subbiah Thamotharan In silico based virtual screening and
mixed mode QM/MM calculation identifies
caffeine scaffold for designing
potential inhibitors for tyrosyl tRNA
synthetase of \bionameMycobacterium
tuberculosis . . . . . . . . . . . . . . 187--195
Anonymous Cover Image, Volume 115, Issue 4 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 115,
Issue 4 . . . . . . . . . . . . . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Yonas Mulugeta and
Hagos Woldeghebriel Size effect on the structural and
electronic properties of lead telluride
clusters . . . . . . . . . . . . . . . . 197--207
Lifei Wang and
Qin Zhang and
Feng Xu and
Xiao-Dong Cui and
Yujun Zheng Quantum tunneling process for double
well potential . . . . . . . . . . . . . 208--215
Rongbao Liao and
Lanlan Chai and
Yun Zhu A theoretical study on the stability
difference of the borane BnHn2- and
carborane C$_2$B$_{n - 2}$H$_n$ ($ 5
\leq n \leq 7$) clusters . . . . . . . . 216--223
Seyed Majid Musavi and
Javad Amani and
Parva Noruzi Reaching for two new stable ambiphilic
quinoline-derived $N$-heterocyclic
carbenes at DFT level . . . . . . . . . 224--230
Jing Zhang and
Shoubao Gao and
Yuzhi Song and
Qingtian Meng The quantum dynamics of the reactions N
+ H$_2$ (HD, D$_2$) and their
vibrational excitation effect . . . . . 231--238
Vladimir A. Pomogaev and
Pavel V. Avramov and
Alex A. Kuzubov and
Victor Ya. Artyukhov Structure and electronic properties of
hollow-caged C$_{60}$ fullerene-derived
(MN$_4$)$_n$C$_{6(10 - n)}$ (M = Zn, Mg,
Fe, $ n = 1$--$6$) complexes . . . . . . 239--244
Anonymous Cover Image, Volume 115, Issue 5 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 115,
Issue 5 . . . . . . . . . . . . . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--ix
Hiromi Nakai and
Takao Tsuneda Special Issue Article: Preface . . . . . 245--246
Shinnosuke Kawai Perspectives: Reaction coordinates for
elucidating reaction dynamics with
anharmonic couplings . . . . . . . . . . 247--252
Junji Seino and
Hiromi Nakai Perspectives: Large-scale two-component
relativistic quantum-chemical theory:
Combination of the infinite-order
Douglas--Kroll--Hess method with the
local unitary transformation scheme and
the divide-and-conquer method . . . . . 253--257
Satoshi Maeda and
Yu Harabuchi and
Yuriko Ono and
Tetsuya Taketsugu and
Keiji Morokuma Reviews: Intrinsic reaction coordinate:
Calculation, bifurcation, and automated
search . . . . . . . . . . . . . . . . . 258--269
Takao Tsuneda Reviews: Chemical reaction analyses
based on orbitals and orbital energies 270--282
Takeshi Yanai and
Yuki Kurashige and
Wataru Mizukami and
Jakub Chalupský and
Tran Nguyen Lan and
Masaaki Saitow Reviews: Density matrix renormalization
group for ab initio calculations and
associated dynamic correlation methods:
a review of theory and applications . . 283--299
Yasuteru Shigeta and
Ryuhei Harada and
Megumi Kayanuma and
Mitsuo Shoji Reviews: Quantal cumulant dynamics for
real-time simulations of quantum
many-body systems . . . . . . . . . . . 300--308
Yasuhiro Ikabata and
Hiromi Nakai Tutorial Review: Local response
dispersion method: a density-dependent
dispersion correction for density
functional theory . . . . . . . . . . . 309--324
Naoyuki Miyashita and
Suyong Re and
Yuji Sugita Software News and Updates: REIN:
Replica-exchange INterface for
simulating protein dynamics and function 325--332
Yu-ya Ohnishi and
Kazuya Ishimura and
Seiichiro Ten-no Software News and Updates: Massively
parallel MP2-F12 calculations on the K
computer . . . . . . . . . . . . . . . . 333--341
Noriyuki Yoshii and
Yoshimichi Andoh and
Kazushi Fujimoto and
Hidekazu Kojima and
Atsushi Yamada and
Susumu Okazaki Software News and Updates: MODYLAS: a
highly parallelized general-purpose
molecular dynamics simulation program 342--348
Takahito Nakajima and
Michio Katouda and
Muneaki Kamiya and
Yutaka Nakatsuka Software News and Updates: NTChem: a
high-performance software package for
quantum molecular simulation . . . . . . 349--359
Anonymous Cover Image, Volume 115, Issue 6 . . . . i--ii
Anonymous Cover Image: Inside Cover, Volume 115,
Issue 6 . . . . . . . . . . . . . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Nan Lu and
Huatian Wang A theoretical investigation on
palladium-catalyzed one-pot coupling of
aryl iodides, alkynes, and amines
through C N bond cleavage for the
synthesis of indole derivatives . . . . 361--368
Mohammad Noh Daud and
Huizhong Lu and
Szczepan Chelkowski and
Andre D. Bandrauk Quantum control of electron-proton
symmetry breaking in dissociative
ionization of H$_2$ by intense laser
pulses . . . . . . . . . . . . . . . . . 369--380
Mohammad Khavani and
Mohammad Izadyar A comprehensive study of the solvent
effects on the cycloaddition reaction of
diethyl azodicarboxylate and ethyl vinyl
ether: Efficient implementation of QM
and TD-DFT study . . . . . . . . . . . . 381--388
Esteban Gabriel Vega-Hissi and
Rodrigo Tosso and
Ricardo Daniel Enriz and
Lucas Joel Gutierrez Molecular insight into the interaction
mechanisms of amino-2H-imidazole
derivatives with BACE1 protease: A QM/MM
and QTAIM study . . . . . . . . . . . . 389--397
Changke Tian and
Aiping Fu and
Chengyan Zhao and
Hongliang Li and
Zonghua Wang and
Yunbo Duan Density functional study of
organocatalytic Mannich-type reactions:
Insight into reverse
diastereoselectivities arising from
catalysts with different scaffolds . . . 398--405
Long-Juan Kong and
Guang-Hua Liu and
Yu Zhang and
Ling Qiang Electronic properties and $ 1 / 3 $
magnetization plateau of the $ S = 1 / 2
$ magnetism Cu$_3$ (P$_2$O$_6$OH)$_2$ 406--412
Anonymous Cover Image, Volume 115, Issue 7 . . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Arup Kumar Pathak Stepwise hydration of phosphate anion: a
microscopic theory connecting domain of
instability and stability . . . . . . . 413--418
Chia-Chun Chou Two-dimensional reactive scattering with
transmitted quantum trajectories . . . . 419--425
Tamal Goswami and
Satadal Paul and
Subhajit Mandal and
Anirban Misra and
Anakuthil Anoop and
Pratim K. Chattaraj Unique bonding pattern and resulting
bond stretch isomerism in Be$_3^{2-}$ 426--433
Li Guang Jiao and
Yew Kam Ho Application of Löwdin's canonical
orthogonalization method to the
Slater-type orbital
configuration-interaction basis set . . 434--441
David Casanova Theoretical investigations of the
perylene electronic structure: Monomer,
dimers, and excimers . . . . . . . . . . 442--452
Arpita Varadwaj and
Pradeep R. Varadwaj and
Bih-Yaw Jin Fluorines in tetrafluoromethane as
halogen bond donors: Revisiting address
the nature of the fluorine's $
\sigma_{\rm hole} $ . . . . . . . . . . 453--470
Anonymous Cover Image, Volume 115, Issue 8 . . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Roghaye Nurazar and
Zahra Fallah Ebrahimi and
Mehdi D. Esrafili and
Esmail Vessally Sensing and catalytic decomposition of
hydrogen peroxide by silicon carbide
nanotubes: a DFT study . . . . . . . . . 471--476
Nadezhda Markova and
Ljupco Pejov and
Venelin Enchev A Hybrid statistical mechanics ---
quantum chemical model for proton
transfer in $5$-azauracil and
$6$-azauracil in water solution . . . . 477--485
Parichart Suwannakham and
Sermsiri Chaiwongwattana and
Kritsana Sagarik Proton dissociation and transfer in
hydrated phosphoric acid clusters . . . 486--501
Lilin Lu Can B3LYP be improved by optimization of
the proportions of exchange and
correlation functionals? . . . . . . . . 502--509
Reza Islampour and
Mahsasadat Miralinaghi An extensive study of transformation of
the diatomics Hamiltonian operator from
laboratory- to body-fixed frame . . . . 510--522
Faustino Aguilera-Granja and
Jesús Carrete and
Andrés Vega and
Luis J. Gallego Structural, magnetic, and vibrational
properties of stoichiometric clusters of
CrN . . . . . . . . . . . . . . . . . . 523--528
Oktay Aydo\ugdu and
Hilmi Yanar Bound and scattering states for a
hyperbolic-type potential in view of a
new developed approximation . . . . . . 529--534
Anonymous Cover Image, Volume 115, Issue 9 . . . . i--ii
Anonymous Cover Image, Volume 115, Issue 9 . . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Tao Zeng and
Hui Li and
Pierre-Nicholas Roy Perspectives: Potential generation and
path-integral Monte Carlo in study of
microscopic superfluidity . . . . . . . 535--540
Cheng-Wen Liu and
Yi Qin Gao Perspectives: Understanding the
microsolvation of salts in molecular
clusters . . . . . . . . . . . . . . . . 541--544
Xingyong Wang and
Tianying Yan and
Jing Ma Perspectives: Polarizable force fields
based on physical models and quantum
chemical calculations . . . . . . . . . 545--549
Wanzhen Liang and
Huili Ma and
Hang Zang and
Chuanxiang Ye Reviews: Generalized time-dependent
approaches to vibrationally resolved
electronic and Raman spectra: Theory and
applications . . . . . . . . . . . . . . 550--563
Ruiting Zhang and
Zhijun Pan and
Wei Zhuang Reviews: Modeling the low frequency
vibrational spectroscopy of ionic
solutions . . . . . . . . . . . . . . . 564--569
Rui-Qin Zhang and
Wen-Jie Fan Reviews: Economical basis sets and their
uses in ab initio calculations . . . . . 570--577
Lu Han and
Yaling Ke and
Xinxin Zhong and
Yi Zhao Reviews: Time-dependent wavepacket
diffusion method and its applications in
organic semiconductors . . . . . . . . . 578--588
Anonymous Cover Image, Volume 115, Issue 10 . . . i--ii
Anonymous Cover Image, Volume 115, Issue 10 . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Neil Qiang Su and
Xin Xu Perspectives: Toward the construction of
parameter-free doubly hybrid density
functionals . . . . . . . . . . . . . . 589--595
Xixi Hu and
Changjian Xie and
Daiqian Xie Reviews: State-to-state reaction
dynamics for the reactions of atom N
with radicals . . . . . . . . . . . . . 596--606
Xiaojing Yao and
Xiuyun Zhang and
Jinlan Wang Reviews: The bonding characteristics and
electronic and magnetic properties of
organometallic sandwich clusters and
nanowires . . . . . . . . . . . . . . . 607--617
Yu Mao and
Hai-Feng Wang and
P. Hu Reviews: Theoretical investigation of
NH$_3$-SCR processes over zeolites: a
review . . . . . . . . . . . . . . . . . 618--630
Wenjian Liu Tutorial Reviews: Effective quantum
electrodynamics Hamiltonians: a tutorial
review . . . . . . . . . . . . . . . . . 631--640
Wei Li and
Chihong Chen and
Dongbo Zhao and
Shuhua Li Software News & Updates: LSQC: Low
scaling quantum chemistry program . . . 641--646
Xinming Qin and
Honghui Shang and
Hongjun Xiang and
Zhenyu Li and
Jinlong Yang Software News & Updates: HONPAS: a linear
scaling open-source solution for large
system simulations . . . . . . . . . . . 647--655
Anonymous Cover Image, Volume 115, Issue 11 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vii
Jian Liu Reviews: Recent advances in the
linearized semiclassical initial value
representation/classical Wigner model
for the thermal correlation function . . 657--670
Guangtao Yu and
Xuri Huang and
Shaochen Li and
Wei Chen Reviews: Theoretical insights and design
of intriguing nonlinear optical species
involving the excess electron . . . . . 671--679
Junfeng Li and
Xugeng Guo and
Yuan Zhao and
Zexing Cao Reviews: Theoretical studies on excited
states of biorelated systems from gas
phase to aqueous solution . . . . . . . 680--688
Zhigang Sun and
Dong H. Zhang Reviews: Development of the potential
energy surface and current stage of the
quantum dynamics studies of the F +
H$_2$ /HD reaction . . . . . . . . . . . 689--699
Xiang-Yuan Li Reviews: an overview of continuum models
for nonequilibrium solvation: Popular
theories and new challenge . . . . . . . 700--721
Hong Jiang Reviews: First-principles approaches for
strongly correlated materials: a
theoretical chemistry perspective . . . 722--730
Zhenhua Chen and
Fuming Ying and
Xun Chen and
Jinshuai Song and
Peifeng Su and
Lingchun Song and
Yirong Mo and
Qianer Zhang and
Wei Wu Software News & Updates: XMVB 2.0: a new
version of Xiamen valence bond program 731--737
Pei-Yu Zhang and
Ke-Li Han Software News & Updates: GQSD: the
program for the graphic processing units
accelerated quantum scattering dynamics 738--743
Wenjian Liu and
Weihai Fang Concluding Remarks: Concluding remarks 744--744
Anonymous Cover Image, Volume 115, Issue 12 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Malladi Srikanth and
Garikapati Narahari Sastry and
Yarasi Soujanya Molecular design of corrole-based D-$
\pi $-A sensitizers for dye-sensitized
solar cell applications . . . . . . . . 745--752
Achintya Kumar Dutta and
Turbasu Sengupta and
Nayana Vaval and
Sourav Pal Electron attachment to DNA and RNA
nucleobases: an EOMCC investigation . . 753--764
Carlos da Silva dos Santos and
Elso Drigo Filho and
Regina Maria Ricotta Quantum confinement in hydrogen bond . . 765--770
Ilias Magoulas and
Aristotle Papakondylis and
Aristides Mavridis Structural parameters of the ground
states of the quasi-stable diatomic
anions CO$^-$, BF$^-$, and BCl$^-$ as
obtained by conventional Ab Initio
methods . . . . . . . . . . . . . . . . 771--778
Li-Juan Zhao and
Dong-Lai Wang Monometallic cyanide cluster fullerene
YCN@C$_{78}$: a theoretical prediction 779--784
Saptarsi Mondal and
Avula Uday Teja and
Prashant Chandra Singh Effect of microhydration on the
atmospherically important metastable
carbonyl sulfide anion: Structure,
energetic, and infrared study . . . . . 785--795
Guillaume Blanquart Effects of spin contamination on
estimating bond dissociation energies of
polycyclic aromatic hydrocarbons . . . . 796--801
Anonymous Cover Image, Volume 115, Issue 13 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Tianshu Chu and
Dongyue Liang and
Jinmei Xu and
Shunle Dong Review: The validities of centrifugal
sudden approximations in chemical
reaction dynamics . . . . . . . . . . . 803--816
Bo Wang and
Li Wang and
Xing Dai and
Yang Gao and
Wanrun Jiang and
Jie Han and
Zhigang Wang and
Rui-Qin Zhang Correlation between electron
delocalization and structural
planarization in small water rings . . . 817--819
Barnali Bhattacharya and
Ngangbam Bedamani Singh and
Utpal Sarkar Pristine and BN doped graphyne
derivatives for UV light protection . . 820--829
Yen-Chang Lin and
Chih-Yuan Lin and
Yew Kam Ho Spectral/structural data of helium atoms
with exponential-cosine-screened Coulomb
potentials . . . . . . . . . . . . . . . 830--836
Pakiza Begum and
Pranjal Gogoi and
Bhupesh Kumar Mishra and
Ramesh Chandra Deka Theoretical insight of nitric oxide
adsorption on neutral and charged Pd$_n$
($ n = 1$--$5$) clusters . . . . . . . . 837--845
Hakkim Vovusha and
Debapriya Banerjee and
Nassima Oumata and
Biplab Sanyal and
Suparna Sanyal Electronic structure and spectroscopic
properties of $6$-aminophenanthridine
and its derivatives: Insights from
density functional theory . . . . . . . 846--852
Jun Ren and
Jinzhou Yang and
Wei Wang and
Hailong Guo and
Zhijun Zuo and
Jianying Lin and
Zhong Li A DFT study of DMC formation on Rh-doped
Cu/AC surfaces . . . . . . . . . . . . . 853--858
Anonymous Cover Image, Volume 115, Issue 14 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Eugene S. Kryachko and
Tymofii Yu. Nikolaienko Virtual Festschrift Foreword: He$_2$
@C$_{60}$: Thoughts of the concept of a
molecule and of the concept of a bond in
quantum chemistry . . . . . . . . . . . 859--867
Khaled Bodoor and
Jacek Kobus and
John Morrison A numerical solution of the pair
equation of a model two-electron
diatomic system . . . . . . . . . . . . 868--874
Samantha Jenkins and
Chen-Xia Xiao and
Tianlv Xu and
Dulin Yin and
Steven R. Kirk and
Gregory A. Chass Quantum topological resolution of
catalyst proficiency . . . . . . . . . . 875--883
Yanhua Wang and
Jianying Tong and
Weihong Wu and
Zhijian Xu and
Yunxiang Lu Organic fluorines as halogen bond
donors: Theoretical study and
crystallographic evidence . . . . . . . 884--890
Guo-Hua Sun and
Shi-Hai Dong and
Kristina D. Launey and
Tomas Dytrych and
Jerry P. Draayer Shannon information entropy for a
hyperbolic double-well potential . . . . 891--899
Maria C. Caputo and
Stefano Pelloni and
Paolo Lazzeretti Theoretical prediction of the optical
rotation of chiral molecules in ordered
media: a computational study of
(R$_a$)-1,3-dimethylallene,
(2R)-$2$-methyloxirane, and
(2R)-$N$-methyloxaziridine . . . . . . . 900--906
Vladimir A. Yurovsky Erratum: On spin wavefunctions and Young
orthogonal matrices . . . . . . . . . . 907--907
Anonymous Cover Image, Volume 115, Issue 15 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
C. A. Chatzidimitriou-Dreismann Review: Quantumness of correlations and
Maxwell's demon in molecular excitations
created by neutron scattering . . . . . 909--929
John Scales Avery and
James Emil Avery Rapid evaluation of molecular integrals
with ETOs . . . . . . . . . . . . . . . 930--936
Amlan K. Roy Spherical confinement of Coulombic
systems inside an impenetrable box: H
atom and the Hulthén potential . . . . . 937--947
Matteo Piccardo and
Julien Bloino and
Vincenzo Barone Generalized vibrational perturbation
theory for rotovibrational energies of
linear, symmetric and asymmetric tops:
Theory, approximations, and automated
approaches to deal with medium-to-large
molecular systems . . . . . . . . . . . 948--982
Jie Ren and
Fu-Quan Bai and
Hong-Xing Zhang The induced current strengths and
aromatic pathways of heteroporphyrins
and their antiaromatic derivatives . . . 983--988
David L. A. Scarborough and
Rika Kobayashi and
Christopher D. Thompson and
Ekaterina I. Izgorodina Active space and basis set effects in
CASPT2 models of the
1,3-butadiene-ethene cycloaddition and
the 1,3-butadiene dimerization . . . . . 989--1001
Anonymous Cover Image, Volume 115, Issue 16 . . . i--ii
Anonymous Cover Image, Volume 115, Issue 16 . . . iii--iv
Anonymous Cover Image, Volume 115, Issue 16 . . . v--vi
Anonymous Issue information . . . . . . . . . . . vii--xii
Matthias Rupp Preface: Special issue on machine
learning and quantum mechanics . . . . . 1003--1004
Paul L. A. Popelier Perspective: QCTFF: On the construction
of a novel protein force field . . . . . 1005--1011
Sergei Manzhos and
Richard Dawes and
Tucker Carrington Reviews: Neural network-based approaches
for building high dimensional and
quantum dynamics-friendly potential
energy surfaces . . . . . . . . . . . . 1012--1020
Jianming Wu and
Yuwei Zhou and
Xin Xu Reviews: The X1 family of methods that
combines B3LYP with neural network
corrections for an accurate yet
efficient prediction of thermochemistry 1021--1031
Jörg Behler Tutorial Reviews: Constructing
high-dimensional neural network
potentials: a tutorial review . . . . . 1032--1050
Albert P. Bartók and
Gábor Csányi Tutorial Reviews: Gaussian approximation
potentials: a brief tutorial
introduction . . . . . . . . . . . . . . 1051--1057
Matthias Rupp Tutorial Reviews: Machine learning for
quantum mechanics in a nutshell . . . . 1058--1073
Venkatesh Botu and
Rampi Ramprasad Adaptive machine learning framework to
accelerate ab initio molecular dynamics 1074--1083
O. Anatole von Lilienfeld and
Raghunathan Ramakrishnan and
Matthias Rupp and
Aaron Knoll Fourier series of atomic radial
distribution functions: a molecular
fingerprint for machine learning models
of quantum chemical properties . . . . . 1084--1093
Felix Faber and
Alexander Lindmaa and
O. Anatole von Lilienfeld and
Rickard Armiento Crystal structure representations for
machine learning models of formation
energies . . . . . . . . . . . . . . . . 1094--1101
John C. Snyder and
Matthias Rupp and
Klaus-Robert Müller and
Kieron Burke Nonlinear gradient denoising: Finding
accurate extrema from inaccurate
functional derivatives . . . . . . . . . 1102--1114
Kevin Vu and
John C. Snyder and
Li Li and
Matthias Rupp and
Brandon F. Chen and
Tarek Khelif and
Klaus-Robert Müller and
Kieron Burke Understanding kernel ridge regression:
Common behaviors from simple functions
to density functionals . . . . . . . . . 1115--1128
Marco Caccin and
Zhenwei Li and
James R. Kermode and
Alessandro De Vita A framework for
machine-learning-augmented multiscale
atomistic simulations on parallel
supercomputers . . . . . . . . . . . . . 1129--1139
Anonymous Cover Image, Volume 115, Issue 17 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Heejin Kim and
Yousung Jung Perspective: a perspective on the
electronic structure calculations for
properties of battery electrode
materials . . . . . . . . . . . . . . . 1141--1146
Shuangli Du and
Bingqiang Wang and
Jian Zhang and
Caiyun Zhang Tuning anion-$ \pi $ interaction via
halogen substituent effects in cyanuric
acids and its derivatives . . . . . . . 1147--1152
Mehdi D. Esrafili and
Roghaye Nurazar and
Esmail Vessally Application of Si-doped graphene as a
metal-free catalyst for decomposition of
formic acid: a theoretical study . . . . 1153--1160
Kritsana Sagarik and
Pannipa Panajapo and
Mayuree Phonyiem and
Jittima Thisuwan Dynamics of proton exchange in a model
phosphonic acid-functionalized polymer 1161--1174
Sami Auvinen and
Matti Lahti and
Matti Alatalo Unoccupied titanium $ 3 d $ states due
to subcluster formation in
stoichiometric TiO$_2$ nanoparticles . . 1175--1180
He Bian and
Shiguo Zhang and
Huiming Zhang Theoretical study on the atmospheric
reaction of CH$_3$ O$_2$ with OH . . . . 1181--1186
Shengmin Sun and
Kun Zhang and
Yang Lu and
Ping Liu and
Hui Zhang Theoretical study on the degradation
mechanism of methamidophos and
chloramine phosphorus with OH radicals 1187--1193
Anonymous Cover Image, Volume 115, Issue 18 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vii
Benedetta Mennucci and
Odile Eisenstein and
Heike Fliegl and
Kathrin H. Hopmann and
Trygve Helgaker and
Kenneth Ruud Editorial: FemEx --- female excellence
in theoretical and computational
chemistry . . . . . . . . . . . . . . . 1195--1196
Margareta R. A. Blomberg Perspectives: How quantum chemistry can
solve fundamental problems in
bioenergetics . . . . . . . . . . . . . 1197--1201
Benedetta Mennucci Perspectives: Modeling absorption and
fluorescence solvatochromism with
QM/Classical approaches . . . . . . . . 1202--1208
Nancy Makri Perspectives: Quantum-classical path
integral: a rigorous approach to
condensed phase dynamics . . . . . . . . 1209--1214
Sebastian Mai and
Philipp Marquetand and
Leticia González Reviews: a general method to describe
intersystem crossing dynamics in
trajectory surface hopping . . . . . . . 1215--1231
Kathrin H. Hopmann Reviews: Quantum chemical studies of
asymmetric reactions: Historical aspects
and recent examples . . . . . . . . . . 1232--1249
Ulrich Johannes Aschauer and
Antonio Tilocca and
Annabella Selloni Ab initio simulations of the structure
of thin water layers on defective
anatase TiO$_2$ (101) surfaces . . . . . 1250--1257
Julia Lazzari-Dean and
Anna I. Krylov and
Ksenia B. Bravaya The effects of resonance delocalization
and the extent of $ \pi $ system on
ionization energies of model fluorescent
proteins chromophores . . . . . . . . . 1258--1264
Riccardo Petraglia and
Stephan N. Steinmann and
Clemence Corminboeuf A fast charge-dependent atom-pairwise
dispersion correction for DFTB3 . . . . 1265--1272
Anik Sen and
Pavlin D. Mitev and
Anders Eriksson and
Kersti Hermansson From electric fields to H$_2$O dipoles
and OH dynamics --- towards a data-base
of crystalline water molecules from DFT
calculations . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 115, Issue 19 . . . i--ii
Anonymous Cover Image, Volume 115, Issue 19 . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--x
Markus Reiher Preface: Special issue on quantum
information in chemistry . . . . . . . . 1273--1273
Roman F. Nalewajski Perspectives: Phase/current information
descriptors and equilibrium states in
molecules . . . . . . . . . . . . . . . 1274--1288
Katharina Boguslawski and
Pawe\l Tecmer Perspectives: Orbital entanglement in
quantum chemistry . . . . . . . . . . . 1289--1295
Colin J. Trout and
Kenneth R. Brown Reviews: Magic state distillation and
gate compilation in quantum algorithms
for quantum chemistry . . . . . . . . . 1296--1304
Romit Chakraborty and
David A. Mazziotti Reviews: Structure of the one-electron
reduced density matrix from the
generalized Pauli exclusion principle 1305--1310
Erik Sjöqvist Reviews: Geometric phases in quantum
information . . . . . . . . . . . . . . 1311--1326
Yiteng Zhang and
Gennady P. Berman and
Sabre Kais Reviews: The radical pair mechanism and
the avian chemical compass: Quantum
coherence and entanglement . . . . . . . 1327--1341
Szilárd Szalay and
Max Pfeffer and
Valentin Murg and
Gergely Barcza and
Frank Verstraete and
Reinhold Schneider and
Örs Legeza Tutorial Reviews: Tensor product methods
and entanglement optimization for ab
initio quantum chemistry . . . . . . . . 1342--1391
Ágnes Nagy Fisher and Shannon information in
orbital-free density functional theory 1392--1395
Luigi Delle Site Shannon entropy and many-electron
correlations: Theoretical concepts,
numerical results, and Collins
conjecture . . . . . . . . . . . . . . . 1396--1404
Liangjun Zhai and
Yujun Zheng Dynamical entanglement of
stretching--stretching and
stretching--bending vibrations in SO$_2$ 1405--1411
Erik B. Karlsson Entanglement creation in Compton
scattering of neutrons on protons and
its possible energetic consequences . . 1412--1416
Rodolfo O. Esquivel and
Moyocoyani Molina-Espíritu and
A. R. Plastino and
Jesus S. Dehesa Quantum information from selected
elementary chemical reactions: Maximum
entangled transition state . . . . . . . 1417--1430
Andrew Tranter and
Sarah Sofia and
Jake Seeley and
Michael Kaicher and
Jarrod McClean and
Ryan Babbush and
Peter V. Coveney and
Florian Mintert and
Frank Wilhelm and
Peter J. Love The Bravyi--Kitaev transformation:
Properties and applications . . . . . . 1431--1441
Anonymous Cover Image, Volume 115, Issue 20 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vii
Lawrence J. Dunne Review: High-temperature
superconductivity and long-range order
in strongly correlated electronic
systems . . . . . . . . . . . . . . . . 1443--1458
Biswa Jyoti Dutta and
Pradip Kr. Bhattacharyya DFT studies on hydrogen-bonding,
stacking, and X H\dottedbond
$\pi$-bonded systems in presence of
external electric field . . . . . . . . 1459--1466
Xiao-Zhu Yang and
Ting-Ting Zhang and
Jia Wei and
Jian-Feng Jia and
Hai-Shun Wu DFT/TDDFT studies of the ancillary
ligand effects on structures and
photophysical properties of rhenium (I)
tricarbonyl complexes with the
imidazo[4,5-f]-1,10-phenanthroline
ligand . . . . . . . . . . . . . . . . . 1467--1474
Yuriy Hizhnyi and
Sergii G. Nedilko and
Viktor Borysiuk and
Viktor A. Gubanov Computational studies of boron- and
nitrogen-doped single-walled carbon
nanotubes as potential sensor materials
of hydrogen halide molecules HX (X = F,
Cl, Br) . . . . . . . . . . . . . . . . 1475--1482
Zhao-Di Yang and
Hui Zhang and
Hong Zhao and
Baozhong Han Trap mechanism based on frontier
molecular orbitals of additives in
polyethylene insulators: a theoretical
study and molecular design strategy . . 1483--1489
Orlando Tapia Quantum-matter photonic framework
perspective of chemical processes:
Entanglement shifts in HCN/CNH
isomerization . . . . . . . . . . . . . 1490--1500
Subhajit Mandal and
Sudip Pan and
Dibakar Deb and
Santanab Giri and
Soma Duley and
Slavko Radenkovi\'c and
David L. Cooper and
Patrick Bultinck and
Anakuthil Anoop and
Manish Bhattacharjee and
Pratim K. Chattaraj Three-dimensional networks containing
rectangular Sr$_4$ and Ba$_4$ units:
Synthesis, structure, bonding, and
potential application for Ne gas
separation . . . . . . . . . . . . . . . 1501--1510
Matthias Heger and
Martin A. Suhm Letter to the Editor: Comment on:
``Quantum Confinement in Hydrogen Bond''
by Carlos da Silva dos Santos, Elso
Drigo Filho, and Regina Maria Ricotta,
Int. J. Quantum Chem. 2015, \bf 115,
765--770 . . . . . . . . . . . . . . . . 1510--1511
Carlos da Silva dos Santos and
Elso D. Filho and
Regina M. Ricotta Letter to the Editor: Reply to the
Comment on: ``Quantum Confinement in
Hydrogen Bond'' by Carlos da Silva dos
Santos, Elso Drigo Filho, and Regina
Maria Ricotta, Int. J. Quantum Chem.
2015, \bf 115, 765--770 . . . . . . . . 1512--1513
Anonymous Cover Image, Volume 115, Issue 21 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Natarajan Sathiyamoorthy Venkataramanan and
Ambigapathy Suvitha and
Hiroshi Mizuseki and
Yoshiyuki Kawazoe Computational study on the interactions
of mustard gas with cucurbituril
macrocycles . . . . . . . . . . . . . . 1515--1525
Azmat Iqbal and
Afaq Ahmad and
Raja J. Amjad Photodetachment of hydrogen negative ion
near inelastic surfaces: Arbitrary laser
polarization direction . . . . . . . . . 1526--1532
Shinichi Yamabe and
Shoko Yamazaki and
Shigeyoshi Sakaki A DFT study of hydride transfers to the
carbonyl oxygen of DDQ . . . . . . . . . 1533--1542
W. A. Yahya and
K. J. Oyewumi and
K. D. Sen Position and momentum
information-theoretic measures of the
pseudoharmonic potential . . . . . . . . 1543--1552
Weiqi Li and
Xin Zhou and
Qiang Wang and
Zhuang Xiong and
Wei Quan Tian Structural, nonlinear optical, and
vibration properties of the
C$_{40}$H$_{10}$ buckybowl modified with
nitrogen atoms . . . . . . . . . . . . . 1553--1560
Debojit Bhattacharya and
Suranjan Shil and
Anirban Misra and
Laimutis Bytautas and
Douglas J. Klein Photomagnetic and nonlinear optical
properties in cis-trans green
fluoroprotein chromophore coupled
Bis-imino nitroxide diradicals . . . . . 1561--1572
Anonymous Cover Image, Volume 115, Issue 22 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Sabyasachi Kar and
Yu-Shu Wang and
Wei-Qi Li and
Xiu-Dong Sun Dynamic polarizability of two-electron
ions under Debye screening . . . . . . . 1573--1579
Mehdi D. Esrafili and
Fariba Mohammadian-Sabet and
Mohammad Mehdi Baneshi The dual role of halogen, chalcogen, and
pnictogen atoms as Lewis acid and base:
Triangular XBr:SHX:PH$_2$ X complexes (X
= F, Cl, Br, CN, NC, OH, NH$_2$, and
OCH$_3$) . . . . . . . . . . . . . . . . 1580--1586
Hikaru Kitamura Spherical-harmonics expansion method for
density-matrix simulations of quantum
electron dynamics in continuum states 1587--1596
Shixue Liu and
Takayoshi Ishimoto and
Michihisa Koyama First-principles calculation of OH$^-$
/OH adsorption on gold nanoparticles . . 1597--1605
Cuihong Wang and
Yue Jiang and
Guangwu Yang Comprehensive study of threonine
adsorption on carbon nanotube: a
dispersion complemented density
functional theory-based treatment . . . 1606--1612
Jorge Nochebuena and
Ana Ramírez and
Joel Ireta On the van der Waals interactions and
the stability of polypeptide chains in
helical conformations . . . . . . . . . 1613--1620
Chang Xu and
Longjiu Cheng and
Jinlong Yang Theoretical investigation on icosahedral
C$_{60}$(FeCp)$_{12}$: a hybrid of
C$_{60}$ and ferrocene . . . . . . . . . 1621--1628
Anonymous Cover Image, Volume 115, Issue 23 . . . i--ii
Anonymous Cover Image, Volume 115, Issue 23 . . . iii--iv
Anonymous Issue information . . . . . . . . . . . v--viii
Kati Finzel A simple approximation for the Pauli
potential yielding self-consistent
electron densities exhibiting proper
atomic shell structure . . . . . . . . . 1629--1634
Wolfgang Quapp and
Josep Maria Bofill Embedding of the saddle point of index
two on the PES of the ring opening of
cyclobutene . . . . . . . . . . . . . . 1635--1649
Ryan C. Fortenberry and
Russell Thackston Optimal cloud use of quartic force
fields: the first purely commercial
cloud computing based study for
rovibrational analysis of SiCH$^-$ . . . 1650--1657
Xiang Zhang Origins of regioselectivity in radical
arylation of aniline: a computational
study . . . . . . . . . . . . . . . . . 1658--1667
Pablo A. Denis and
Federico Iribarne Buckycatcher polymer versus
fullerene-buckycatcher complex: Which is
stronger? . . . . . . . . . . . . . . . 1668--1672
Sam Azadi and
Ranber Singh and
Thoms D. Kühne Resonating valence bond quantum Monte
Carlo: Application to the ozone molecule 1673--1677
Samantha Jenkins and
Julio R. Maza and
Tianlv Xu and
Dong Jiajun and
Steven R. Kirk Biphenyl: a stress tensor and
vector-based perspective explored within
the quantum theory of atoms in molecules 1678--1690
Anonymous Cover Image, Volume 115, Issue 24 . . . i--ii
Anonymous Issue information . . . . . . . . . . . iii--vi
Flemming Jòrgensen Geometry of the canonical Van Vleck
transformation . . . . . . . . . . . . . 1691--1708
Andrey A. Rybakov and
Ilya A. Bryukhanov and
Alexander V. Larin and
Georgy M. Zhidomirov Carbonates in zeolites: Formation,
properties, reactivity . . . . . . . . . 1709--1717
John J. Determan and
Salvador Moncho and
Edward N. Brothers and
Benjamin G. Janesko Simulating periodic trends in the
structure and catalytic activity of
coinage metal nanoribbons . . . . . . . 1718--1725
Dorota Bieli\'nska-W\ka\.z Statistical method of generating
envelopes of the electronic hot bands 1726--1732
Susmita Kar and
Ramon Carbó-Dorca and
Pratim K. Chattaraj Fermi accelerator: a new insight from
quantum theory of motion . . . . . . . . 1733--1738
Nwakamma Ahubelem and
Kalpit Shah and
Behdad Moghtaderi and
Alister J. Page Formation of benzofuran and
chlorobenzofuran from
1,3-dichloropropene: a quantum chemical
investigation . . . . . . . . . . . . . 1739--1745
Gang Yang and
Chang Zhu and
Lijun Zhou Stabilization of zwitterionic proline by
DMSO . . . . . . . . . . . . . . . . . . 1746--1752
Anonymous Cover Image, Volume 116, Issue 1 . . . . i--i
Anonymous Issue information . . . . . . . . . . . ii--vi
Feng Xu and
Lei Zhang and
Liyun Jiang and
Lifu Bao and
Hao Meng Quantum tunneling effect in entanglement
dynamics . . . . . . . . . . . . . . . . 7--12
Luz Ramírez-Montes and
William López-Pérez and
Alvaro González-García and
Rafael González-Hernández Theoretical prediction of the electronic
and thermodynamic properties of YN--ZrN
solid solutions . . . . . . . . . . . . 13--20
Francisco E. Jorge and
Amanda Z. de Oliveira and
Thiago P. Silva CAM--B3LYP optical rotations at
different wavelengths: Comparison with
CCSD results . . . . . . . . . . . . . . 21--26
Du\vsan Dimi\'c and
Milena Petkovi\'c Control of a photoswitching chelator by
metal ions: DFT, NBO, and QTAIM analysis 27--34
Sibel Ozkaya and
Gokcen Birlik Demirel Chemisorption of thiol-functionalized
metallocene molecules on Si(111)--Ag$
\sqrt {3} \times \sqrt {3} $ surface: a
density functional theory study . . . . 35--41
Bao-Lin Zhu and
Xian-Yong Pang and
Gui-Chang Wang Reaction mechanism and Z-selectivity for
chelated Ru-catalyzed AROCM of endic
anhydride and propene: A DFT study . . . 35--41
Robert J. O'Reilly and
Amir Karton A dataset of highly accurate homolytic
N\singlebond Br bond dissociation
energies obtained by means of W2 theory 52--60
Anonymous Cover Image, Volume 116, Issue 2 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 61--66
Anik Sen and
Pavlin D. Mitev and
Anders Eriksson and
Kersti Hermansson H-bond and electric field correlations
for water in highly hydrated crystals 67--80
Akpan N. Ikot and
Eno J. Ibanga and
Hassan Hassanabadi Scattering state of the multiparameter
potential with an improved approximation
for the centrifugal term in
$D$-dimensions . . . . . . . . . . . . . 81--87
Xiong Ding and
Rui-Jun Gou and
Fu-De Ren and
Fa Liu and
Shu-Hai Zhang and
Hong-Fei Gao Molecular dynamics simulation and
density functional theory insight into
the cocrystal explosive of
hexaazaisowurtzitane/nitroguanidine . . 88--96
Wenhui Ding and
Xueling Lei and
Chuying Ouyang Coordination of lithium ion with
ethylene carbonate electrolyte solvent:
a computational study . . . . . . . . . 97--102
Olga D. Fominykh and
Anastasiya V. Sharipova and
Marina Yu. Balakina The choice of appropriate density
functional for the calculation of static
first hyperpolarizability of
azochromophores and stacking dimers . . 103--112
Alexandru T. Balaban and
Debojit Bhattacharya and
Douglas J. Klein and
Yenni P. Ortiz Energies for cyclic and acyclic
aggregations of adamantane and
diamantane units sharing vertices,
edges, or six-membered rings . . . . . . 113--122
Hiroto Tachikawa and
Hiroshi Kawabata Direct ab-initio molecular dynamics
study on the radiation effects on
catalytic triad composed of Ser-His-Glu
residues . . . . . . . . . . . . . . . . 123--129
Anonymous Cover Image, Volume 116, Issue 3 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 131--136
Andrei L. Tchougréeff Reviews: Several stories from
theoretical chemistry with some Russian
flavor and implications for theorems of
chemistry, vagueness of its concepts,
fuzziness of its definitions, iconicity
of its language, and peculiarities of
its nomenclature . . . . . . . . . . . . 137--160
Lyudmila N. Shchegoleva and
Irina V. Beregovaya Reviews: Potential energy surface as a
key to understanding the structure and
properties of short-living radical ions
of cyclic organic molecules . . . . . . 161--173
Pavel N. D'yachkov Reviews: Linear augmented cylindrical
wave method for nanotubes electronic
structure . . . . . . . . . . . . . . . 174--188
Renat R. Nazmutdinov and
Michael D. Bronshtein and
Tamara T. Zinkicheva and
Dmitrii V. Glukhov Reviews: Modeling of electron transfer
across electrochemical interfaces:
State-of-the art and challenges for
quantum and computational chemistry . . 189--201
S. P. Dolin and
T. Yu. Mikhailova and
N. N. Breslavskaya and
A. A. Levin Reviews: On the possibility of
quantum-chemical cluster approach to the
description of structural phase
transition in H-bonded materials on the
example of KDP . . . . . . . . . . . . . 202--210
I. V. Abarenkov and
M. A. Boyko Tutorial Reviews: Wave-function-based
embedding potential for ion-covalent
crystals . . . . . . . . . . . . . . . . 211--236
Andrey A. Astakhov and
Adam I. Stash and
Vladimir G. Tsirelson Perspective: Improving approximate
determination of the noninteracting
electronic kinetic energy density from
electron density . . . . . . . . . . . . 237--246
A. Yu. Zakharov Exact equation for classical many-body
systems: Passage from dynamics to
equilibrium . . . . . . . . . . . . . . 247--251
Anonymous Cover Image, Volume 116, Issue 4 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 253--257
Ruslan M. Minyaev and
Andrey G. Starikov and
Vladimir I. Minkin Perspectives: Supermolecular design:
From molecules to solid states . . . . . 259--264
Andrey M. Tokmachev Perspectives: Perspectives of geminal
methods for large molecular systems . . 265--269
L. G. Bulusheva and
O. V. Sedelnikova and
A. V. Okotrub Reviews: Many-body effects in optical
response of graphene-based structures 270--281
Andrei L. Tchougréeff and
Alexander V. Soudackov and
Jan van Leusen and
Paul Kögerler and
Klaus-Dieter Becker and
Richard Dronskowski Reviews: Effective Hamiltonian crystal
field: Present status and applications
to iron compounds . . . . . . . . . . . 282--294
Elena N. Golubeva and
Oleg I. Gromov and
Georgy M. Zhidomirov and
Ekaterina M. Zubanova Reviews: Quantum chemistry of
organocuprates as intermediates of
catalytic and photochemical reactions 295--300
Nikolai S. Mosyagin and
Andrei V. Zaitsevskii and
Leonid V. Skripnikov and
Anatoly V. Titov Reviews: Generalized relativistic
effective core potentials for actinides 301--315
Pavel D'yachkov and
Dmitry Makaev Ab initio spin-dependent band structures
of carbon nanotubes . . . . . . . . . . 316--324
Ivan S. Osmushko and
Vitaliy I. Vovna and
Sergey A. Tikhonov and
Yuriy V. Chizhov and
Irina V. Krauklis Application of DFT for the modeling of
the valence region photoelectron spectra
of boron and $d$-element complexes and
macromolecules . . . . . . . . . . . . . 325--332
Anonymous Cover Image, Volume 116, Issue 5 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 333--337
Shamoon Ahmad Siddiqui and
Ali Al-Hajry and
M. S. Al-Assiri Ab initio investigation of 2,2$ \prime
$-bis(4-trifluoromethylphenyl)-5,5$
\prime $-bithiazole for the design of
efficient organic field-effect
transistors . . . . . . . . . . . . . . 339--345
Abdelhamid Soltani and
Abdel-Ghani Boudjahem and
Mohammed Bettahar Electronic and magnetic properties of
small Rh$_n$Ca ($ n = 1$--$9$) clusters:
a DFT study . . . . . . . . . . . . . . 346--356
Jing Zhang and
Andrew L. Weisman and
Patrick Saitta and
Richard A. Friesner Software News & Updates: Efficient
simulation of large materials clusters
using the Jaguar quantum chemistry
program: Parallelization and
wavefunction initialization . . . . . . 357--368
Eric A. C. Bushnell and
Russell J. Boyd Identifying similarities and differences
between analogous bisdithiolene and
bisdiselenolene complexes: a
computational study . . . . . . . . . . 369--376
M. Sadhukhan and
Amlan K. Roy and
P. K. Panigrahi and
B. M. Deb Dynamics of electronic motion in
hydrogen atom under parallel strong
oscillating magnetic field and intense
laser fields . . . . . . . . . . . . . . 377--387
Kaining Ding and
Lili Wen and
Lintao Xu and
Huadeng Wu and
Yiguang Ye and
Yongfan Zhang Predicting the electronic and optical
properties of IB metals doped monoclinic
BiVO$_4$: First principle calculations 388--395
Nana Ma and
Shujun Li and
Likai Yan and
Wenyong Wang and
Yongqing Qiu and
Guisheng Zhang Electronic properties of polyoxometalate
derivatives [(C$_2$B$_9$H$_{11}$)
M'M$_5$O$_{18}$]$^{n-}$ (M' = Ti$^{IV}$,
Mo$^{VI}$, W$^{VI}$; M = Mo$^{VI}$,
W$^{VI}$): Protonation, Electronic
Spectra, and Redox Properties . . . . . 396--404
Anonymous Cover Image, Volume 116, Issue 6 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 405--409
Pabitra Narayan Samanta and
Kalyan Kumar Das QM/MM study of the interaction between
zigzag SnC nanotube and small toxic gas
molecules . . . . . . . . . . . . . . . 411--420
Run-Ning Zhao and
Rui Chen and
Fan Gu and
Yan-Hong Yuan and
Ju-Guang Han A density functional computational
investigation on electronic properties
of the stable irregular boron fullerenes
with 20--56 atoms . . . . . . . . . . . 421--427
Ciann-Dong Yang and
Chia-Hung Wei Synthesizing quantum probability by a
single chaotic complex-valued trajectory 428--437
Xu Gao and
Li-Juan Zhao and
Dong-Lai Wang Theoretical study on monometallic
cyanide cluster fullerenes YCN@C$_{72}$ 438--443
Sevgi \cSahin and
Erdi A. Bleda and
Zikri Altun and
Carl Trindle Computational characterization of
isomeric C$_4$H$_2$O systems:
Thermochemistry, vibrational
frequencies, and optical spectra for
butatrienone, ethynyl ketene,
butadiynol, and triafulvenone . . . . . 444--451
Mohammad Noh Daud Full-dimensional quantum molecular
dynamics calculations of the
rovibrationally mediated X 1A$ \prime $
2 1A$^{\prime \prime }$ transition of
nitrous oxide . . . . . . . . . . . . . 452--468
Andreas K. Theophilou and
Vitaly N. Glushkov Subspace effective potential theory for
configuration interaction . . . . . . . 469--475
Ping-An He and
Suning Xu and
Qi Dai and
Yuhua Yao A generalization of CGR representation
for analyzing and comparing protein
sequences . . . . . . . . . . . . . . . 476--482
Anonymous Cover Image, Volume 116, Issue 7 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 483--488
Diana Radikovna Diniakhmetova and
Anna Konstantinovna Friesen and
Sergey Viktorovich Kolesov Quantum chemical modeling of the
addition reactions of
$1$-$n$-phenylpropyl radicals to
C$_{60}$ fullerene . . . . . . . . . . . 489--496
Josimar Fernando da Silva and
Fabrício Ramos Silva and
Elso Drigo Filho The effect of confinement on the
electronic energy and polarizability of
a hydrogen molecular ion . . . . . . . . 497--503
Hiroo Nozaki and
Kazuhide Ichikawa and
Akitomo Tachibana Theoretical study of atoms by the
electronic kinetic energy density and
stress tensor density . . . . . . . . . 504--514
Guohua Zhang and
Yun Chen and
Weiyu Xie and
Fang Liu and
Chuntian Chen Density functional theory study on the
possibility of Si-, Ge-, and Sn-doped
carbon nanotubes as efficient support
materials for platinum . . . . . . . . . 515--523
Ambrish Kumar Srivastava and
Neeraj Misra Structures and basicity of Li$_N$OH ($ N
= 1$--$5$) species . . . . . . . . . . . 524--528
Mehdi D. Esrafili and
Fariba Mohammadian-Sabet Homonuclear chalcogen-chalcogen bond
interactions in complexes pairing YO$_3$
and YHX molecules (Y = S, Se; X = H, Cl,
Br, CCH, NC, OH, OCH$_3$): Influence of
substitution and cooperativity . . . . . 529--536
Krishna K. Pandey Theoretical insights into the relative
bonding of normal and abnormal
$N$-heterocyclic carbenes in [PdCl$_2$
(NHC$^R$)$_2$] and [PdCl$_2$
(NHC$^R$)(aNHC$^R$)] (R = H, Ph, Mes) 537--546
Selvarengan Paranthaman and
Jiwon Moon and
Kiryong Hong and
Jeongho Kim and
Dong Eon Kim and
Joonghan Kim and
Tae Kyu Kim Reactivity of molecular oxygen with
aluminum clusters: Density functional
and Ab Initio molecular dynamics
simulation study . . . . . . . . . . . . 547--554
Anonymous Cover Image, Volume 116, Issue 8 . . . . i--i
Anonymous Cover Image, Volume 116, Issue 8 . . . . ii--ii
Anonymous Issue information . . . . . . . . . . . 555--560
Jin Yong Lee and
Yousung Jung Editorial: Theoretical chemistry in
Korea: Professor Yoon Sup Lee and the
early stages of theoretical chemistry in
Korea . . . . . . . . . . . . . . . . . 561--562
Jaehoon Kim and
Yousung Jung Perspectives: a perspective on the
density matrix purification for linear
scaling electronic structure
calculations . . . . . . . . . . . . . . 563--568
Roberta Poloni and
Jihan Kim Perspectives: Thermodynamics of gas
adsorption in MOFs using Ab Initio
calculations . . . . . . . . . . . . . . 569--572
Young Min Rhee and
Jae Woo Park Perspectives: Interpolation for
molecular dynamics simulations: from
ions in gas phase to proteins in
solution . . . . . . . . . . . . . . . . 573--577
Daeheum Cho and
Kyoung Chul Ko and
Jin Yong Lee Reviews: Quantum chemical approaches for
controlling and evaluating
intramolecular magnetic interactions in
organic diradicals . . . . . . . . . . . 578--597
Minho Kim and
Won June Kim and
Eok Kyun Lee and
Sébastien Leb\`egue and
Hyungjun Kim Reviews: Recent development of
atom-pairwise van der Waals corrections
for density functional theory: From
molecules to solids . . . . . . . . . . 598--607
Bo Y. Chang and
Ignacio R. Sola and
Seokmin Shin Reviews: Molecular events in the light
of strong fields: a light-induced
potential scenario . . . . . . . . . . . 608--621
Zahra Aliakbar Tehrani and
Kwang S. Kim Reviews: Functional molecules and
materials by $ \pi $-interaction based
quantum theoretical design . . . . . . . 622--633
Kyoung Koo Baeck Tutorial Reviews: Basics of the
time-dependent wave-packet propagation
for photodissociations of polyatomic
systems . . . . . . . . . . . . . . . . 634--643
Sungwoo Kang and
Seongok Ryu and
Sunghwan Choi and
Jaewook Kim and
Kwangwoo Hong and
Woo Youn Kim Software News & Updates: Update to
ACE-molecule: Projector augmented wave
method on Lagrange-sinc basis set . . . 644--650
Dongwook Kim A theoretical understanding of the
energy difference between singlet and
triplet states of oligoacene molecules 651--655
Anonymous Cover Image, Volume 116, Issue 9 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 657--662
Francisco J. Melendez and
J. Sergio Durand-Niconoff and
Miguel A. Domínguez-Ortiz and
Oscar García-Barradas and
Norma A. Caballero and
Enrique González Theoretical study of global and local
reactivities of coumarin and its
hydroxylated derivatives . . . . . . . . 663--669
Dipankar Sutradhar and
Asit K. Chandra and
Thér\`ese Zeegers-Huyskens Theoretical study of the interaction of
fluorinated dimethyl ethers and the ClF
and HF molecules. Comparison between
halogen and hydrogen bonds . . . . . . . 670--680
Jay Eifler and
Rudi Podgornik and
Nicole F. Steinmetz and
Roger H. French and
V. Adrian Parsegian and
Wai-Yim Ching Charge distribution and hydrogen bonding
of a collagen $ \alpha_2 $-chain in
vacuum, hydrated, neutral, and charged
structural models . . . . . . . . . . . 681--691
Junfeng Zhao and
Xiaoli Sun and
Xuri Huang and
Jilai Li Reaction mechanisms of methanol
oxidation by Fe$^{IV}$O biomimetic
complex . . . . . . . . . . . . . . . . 692--701
Berkay Sütay and
Mine Yurtsever and
Ersin Yurtsever A post-HF study on the halogen bonding
interaction of pyrene with diatomic
halogen molecules . . . . . . . . . . . 702--709
Fang Liu and
Likai Du and
Dongju Zhang and
Jun Gao Performance of density functional theory
on the anisotropic halogen\dottedbond
halogen interactions and potential
energy surface: Problems and possible
solutions . . . . . . . . . . . . . . . 710--717
Fabio E. Penotti and
David L. Cooper Combining rival $ \pi $-space
descriptions of O$_3$ and of SO$_2$ . . 718--730
Anonymous Cover Image, Volume 116, Issue 10 . . . i--i
Anonymous Issue information . . . . . . . . . . . 731--736
Anonymous Cover Image, Volume 116, Issue 10 . . . i--i
Anonymous Issue information . . . . . . . . . . . 731--736
Benjamin G. Levine and
Sergey A. Varganov Editorial: Special issue on excited
states in complex systems . . . . . . . 737--738
Makenzie R. Provorse and
Christine M. Isborn Tutorial Reviews: Electron dynamics with
real-time time-dependent density
functional theory . . . . . . . . . . . 739--749
Aleksandr O. Lykhin and
Danil S. Kaliakin and
Gwen E. dePolo and
Alexander A. Kuzubov and
Sergey A. Varganov Tutorial Reviews: Nonadiabatic
transition state theory: Application to
intersystem crossings in the active
sites of metal-sulfur proteins . . . . . 750--761
Mario Barbatti and
Kakali Sen Effects of different initial condition
samplings on photodynamics and spectrum
of pyrrole . . . . . . . . . . . . . . . 762--771
Peter Elliott and
Neepa T. Maitra Density-matrix propagation driven by
semiclassical correlation . . . . . . . 772--783
Romit Chakraborty and
David A. Mazziotti Role of the generalized Pauli
constraints in the quantum chemistry of
excited states . . . . . . . . . . . . . 784--790
Christopher South and
George Schoendorff and
Angela K. Wilson Dissociation energy and electronic
structure of the low valent lanthanide
compound NdF$^+$ . . . . . . . . . . . . 791--794
Anonymous Cover Image, Volume 116, Issue 11 . . . i--i
Anonymous Issue information . . . . . . . . . . . 795--800
Á. Nagy Editorial: Advances in DFT . . . . . . . 801--801
Mel Levy Perspective: Mathematical thoughts in
DFT . . . . . . . . . . . . . . . . . . 802--804
M. Piris and
N. H. March Review: Chemical and ionization
potentials: Relation via the Pauli
potential and NOF theory . . . . . . . . 805--818
Li Li and
John C. Snyder and
Isabelle M. Pelaschier and
Jessica Huang and
Uma-Naresh Niranjan and
Paul Duncan and
Matthias Rupp and
Klaus-Robert Müller and
Kieron Burke Tutorial Reviews: Understanding
machine-learned density functionals . . 819--833
Ann E. Mattsson and
John M. Wills Tutorial Reviews: Density functional
theory for $d$- and $f$-electron
materials and compounds . . . . . . . . 834--846
John P. Perdew and
Jianwei Sun and
Richard M. Martin and
Bernard Delley Tutorial Reviews: Semilocal density
functionals and constraint satisfaction 847--851
Rogelio Cuevas-Saavedra and
David C. Thompson and
Paul W. Ayers Alternative Ornstein--Zernike models
from the homogeneous electron liquid for
density functional theory calculations 852--861
Ágnes Nagy Euler equation for descriptors of the
spherically symmetric Coulomb systems 862--866
Eberhard Engel Relevance of semi-core-valence
interaction for exact exchange
calculations for group IVA, IIIA--VA,
and IIB--VIA semiconductors . . . . . . 867--879
Ewa Pastorczak and
Katarzyna Pernal A road to a multiconfigurational
ensemble density functional theory
without ghost interactions . . . . . . . 880--889
Anonymous Cover Image, Volume 116, Issue 12 . . . i--i
Anonymous Cover Image, Volume 116, Issue 12 . . . ii--ii
Anonymous Issue information . . . . . . . . . . . 891--896
Mohamed S. Abdelmonem and
Afaf Abdel-Hady and
Ibraheem Nasser Dealing with the shifted and inverted
Tietz--Hua oscillator potential using
the $J$-matrix method . . . . . . . . . 897--907
Rui Li and
Haibo Li and
Jifeng Liu First principles study of O$_2$
dissociation on Pt(111) surface:
Stepwise mechanism . . . . . . . . . . . 908--914
G. R. Khan Exact solution of multidimensional
hyper-radial Schrödinger equation for
many-electron quantum systems . . . . . 915--919
Masahiro Fukuda and
Kota Soga and
Masato Senami and
Akitomo Tachibana Local physical quantities for spin based
on the relativistic quantum field theory
in molecular systems . . . . . . . . . . 920--931
Masahiro Fukuda and
Kento Naito and
Kazuhide Ichikawa and
Akitomo Tachibana Computational method for the retarded
potential in the real-time simulation of
quantum electrodynamics . . . . . . . . 932--938
Hu Zhou and
Xianlang Chen and
Jianguo Wang CO oxidation over supported Pt clusters
at different CO coverage . . . . . . . . 939--944
Matthew Ellis and
Karen Downey Density functional analysis of group 10
organometallic diphosphinito complexes
for catalytic formation of C\singlebond
P bonds . . . . . . . . . . . . . . . . 945--952
Amlan K. Roy Critical parameters and spherical
confinement of H atom in screened
Coulomb potential . . . . . . . . . . . 953--960
Marina Hashimoto and
Takayoshi Ishimoto and
Masanori Tachikawa and
Taro Udagawa Analysis of exponent values of
Gaussian-type functions on quantum
protons and deuterons in charged or
polarized systems . . . . . . . . . . . 961--970
Wenjian Liu Erratum: Effective quantum
electrodynamics Hamiltonians: a tutorial
review . . . . . . . . . . . . . . . . . 971--971
Anonymous Cover Image, Volume 116, Issue 13 . . . i--i
Anonymous Issue information . . . . . . . . . . . 973--978
Jacob R. Boes and
Mitchell C. Groenenboom and
John A. Keith and
John R. Kitchin Neural network and ReaxFF comparison for
Au properties . . . . . . . . . . . . . 979--987
Jesús Muñiz and
Roger Castillo and
José B. Robles and
Enrique Sansores Density functional theory study of the
reactivity and electronic structure of
the transesterification of triacetin in
biodiesel production via a sulfated
zirconia heterogeneous catalysis . . . . 988--999
Guo-Xiang Chen and
Dou-Dou Wang and
Jun-Qing Wen and
A-Ping Yang and
Jian-Min Zhang Structural, electronic, and magnetic
properties of 3$d$ transition metal
doped GaN nanosheet: a first-principles
study . . . . . . . . . . . . . . . . . 1000--1005
Alvaro Posada-Amarillas and
Rafael Pacheco-Contreras and
Sharity Morales-Meza and
Mario Sanchez and
J. Christian Schön Computational studies of stable
hexanuclear Cu$_l$ Ag$_m$ Au$_n$ ($ l +
m + n = 6$; $ l, m, n > 0$) clusters . . 1006--1015
Sudip Pan and
Ranajit Saha and
Anand Kumar and
Ashutosh Gupta and
Gabriel Merino and
Pratim K. Chattaraj A noble interaction: an assessment of
noble gas binding ability of metal
oxides (metal = Cu, Ag, Au) . . . . . . 1016--1024
Yuning Xu and
Tianlv Xu and
Dong Jiajun and
Steven R. Kirk and
Samantha Jenkins A QTAIM and stress tensor perspective of
large-amplitude motions of the
tetrasulfur tetranitride S$_4$N$_4$
molecular graph . . . . . . . . . . . . 1025--1039
Luká\vs Bu\vcinský and
Michal Mal\vcek and
Stanislav Biskupi\vc Additivity in Kramers pairs symmetry:
Multiplets with up to four unpaired
electrons . . . . . . . . . . . . . . . 1040--1048
Albert P. Bartók and
Gábor Csányi Erratum: Gaussian approximation
potentials: a brief tutorial
introduction . . . . . . . . . . . . . . 1049--1049
Anonymous Cover Image, Volume 116, Issue 14 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1051--1056
Feng Xu Quantum tunneling in a periodically
driven double well system: Entangled
trajectory molecular dynamics method . . 1057--1063
Nail R. Khafizov and
Timur I. Madzhidov and
Oleg N. Kadkin and
Rui Tamura and
Igor S. Antipin Quantum chemical calculation of exchange
interactions in supramolecularly
arranged N, N$^\prime
$-dioxy-2,6-diazaadamantane organic
biradical . . . . . . . . . . . . . . . 1064--1070
Joshua Barrow and
Ken Caviness and
Ray Hefferlin and
Devin Nash Periodic trends in constants of
triatomic molecules . . . . . . . . . . 1071--1083
Angelika Baranowska-\L\kaczkowska Efficient polarized basis sets for
evaluation of static and dynamic
molecular electric properties . . . . . 1084--1089
Weihua Wang and
Zheng Sun and
Lingpeng Meng and
Xiaoyan Li Intriguing E\dottedbond E' bonding in
[Nap(EPh)(E'Ph)]$^{\bullet +}$ (E, E' =
O, S, Se, Te) . . . . . . . . . . . . . 1090--1096
Thomas Markovich and
Samuel M. Blau and
Jacob N. Sanders and
Alán Aspuru-Guzik Benchmarking compressed sensing,
super-resolution, and filter
diagonalization . . . . . . . . . . . . 1097--1106
Krishnan Balasubramanian Quantum chemical insights into
Alzheimer's disease: Curcumin's
chelation with Cu(II), Zn(II), and
Pd(II) as a mechanism for its prevention 1107--1119
Emanuele Coccia and
Bastien Mussard and
Marie Labeye and
Jérémie Caillat and
Richard Ta\"\ieb and
Julien Toulouse and
Eleonora Luppi Gaussian continuum basis functions for
calculating high-harmonic generation
spectra . . . . . . . . . . . . . . . . 1120--1131
Anonymous Cover Image, Volume 116, Issue 15 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1133--1137
Charlotte Brückner and
Christof Walter and
Bernd Engels Theoretical investigation of the
interactions between the $ \pi $-systems
of molecular organic semiconductors and
an analysis of the contributions of
repulsion and electrostatics . . . . . . 1138--1152
Terence Musho and
Jiangtian Li and
Nianqiang Wu Thermodynamics of the oxygen evolution
electrocatalysis in a functionalized
UiO-66 metal-organic frameworks . . . . 1153--1159
Pouya Partovi-Azar and
Matthias Berg and
Simone Sanna and
Thomas D. Kühne Improved parameterization of the quantum
harmonic oscillator model based on
localized Wannier functions to describe
van der Waals interactions in density
functional theory . . . . . . . . . . . 1160--1165
Feng Yu and
Ling-Xiao Fu Comparison of one-parameter and linearly
scaled one-parameter double-hybrid
density functionals for noncovalent
interactions . . . . . . . . . . . . . . 1166--1172
Mojtaba Alipour and
Parisa Fallahzadeh Order of stabilities in water
nanoclusters: Insight from some recent
double-hybrid functionals . . . . . . . 1173--1178
Farsheed Shahbazi-Raz and
Maryam Adineh and
Nasser Safari and
Mansour Zahedi Theoretical calculation and prediction
for experimental design to obtain spin
crossover complexes . . . . . . . . . . 1179--1186
Kati Finzel About the difference between density
functionals defined by energy criterion
and density functionals defined by
density criterion: Exchange functionals 1187--1189
Anonymous Cover Image, Volume 116, Issue 16 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1191--1195
Okuma Emile Kasende and
Vincent de Paul N. Nziko and
Steve Scheiner H-bonding and stacking interactions
between chloroquine and temozolomide . . 1196--1204
Tomotaka Kunisada and
Hiroshi Ushiyama and
Koichi Yamashita A new implementation of ab initio
Ehrenfest dynamics using electronic
configuration basis: Exact formulation
with molecular orbital connection and
effective propagation scheme with
locally quasi-diabatic representation 1205--1213
Giorgina Corongiu Unexpected properties of
non-autoionizing doubly excited states
of the H$_2$ molecule . . . . . . . . . 1214--1223
Susmita Kar and
Pratim Kumar Chattaraj Solution of the ``Classical'' Schrödinger
equation for a driven symmetric triple
well: a comparison with its classical
counterpart . . . . . . . . . . . . . . 1224--1243
Xing Yu and
Hongrui Zhu and
Yi Zeng A DFT study of Lp $ \cdots $ $ \pi
$/halogen bond competition in complexes
of perhalogenated alkenes with
oxygen/nitrogen containing simple
molecules . . . . . . . . . . . . . . . 1244--1253
Mehdi D. Esrafili and
Soheila Asadollahi and
Mahshad Vakili Investigation of substituent effects in
aerogen-bonding interaction between
ZO$_3$ (Z = Kr, Xe) and nitrogen bases 1254--1260
Kati Finzel Approximating the Pauli potential in
bound Coulomb systems . . . . . . . . . 1261--1266
L. Bonnet and
J.-C. Rayez Comment: Comment on ``Dynamical
derivation of Eyring equation and the
second-order kinetic law'' [Int. J.
Quantum Chem. 2010, 110, 2355] . . . . . 1267--1267
Anonymous Cover Image, Volume 116, Issue 17 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1269--1273
Lun Luo and
Xiaohui Kang and
Guangli Zhou and
Si Chen and
Gen Luo and
Jingping Qu and
Yi Luo Mechanistic insights into regioselective
polymerization of 1,3-Dienes catalyzed
by a bipyridine-ligated iron complex: a
DFT study . . . . . . . . . . . . . . . 1274--1280
Giovanni Ghigo and
Andrea Maranzana and
Glauco Tonachini Tuning of the electronic properties of
H-passivated armchair graphene
nanoribbons by mild border oxidation:
Theoretical study on periodic models . . 1281--1284
Patrick Chaquin and
Yves Canac and
Christine Lepetit and
Davit Zargarian and
Remi Chauvin Estimating local bonding/antibonding
character of canonical molecular
orbitals from their energy derivatives.
The case of coordinating lone pair
orbitals . . . . . . . . . . . . . . . . 1285--1295
Na Hou and
Yuan-Yuan Wu and
Jia-Yuan Liu Theoretical studies on structures and
nonlinear optical properties of alkali
doped electrides B$_{12}$N$_{12}$--M (M
= Li, Na, K) . . . . . . . . . . . . . . 1296--1302
Victor García and
David Zorrilla and
Jesús Sánchez-Márquez and
Manuel Fernández-Núñez Simplified Box Orbitals (SBO) for H to
Ar atoms: Exact expressions, SBO-3G
approximations, and relations with the
ZDO approximation . . . . . . . . . . . 1303--1312
Edison X. Salazar and
Pedro F. Guarderas and
Eduardo V. Ludeña and
Mauricio H. Cornejo and
Valentin V. Karasiev Study of some simple approximations to
the non-interacting kinetic energy
functional . . . . . . . . . . . . . . . 1313--1321
Anonymous Cover Image, Volume 116, Issue 18 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1323--1327
Libor Veis and
Jakub Vi\vs\vnák and
Hiroaki Nishizawa and
Hiromi Nakai and
Ji\vrí Pittner Quantum chemistry beyond
Born--Oppenheimer approximation on a
quantum computer: a simulated phase
estimation study . . . . . . . . . . . . 1328--1336
Kati Finzel and
Joel Davidsson and
Igor A. Abrikosov Energy-surfaces from the upper bound of
the Pauli kinetic energy . . . . . . . . 1337--1341
Jin-Yu Lv and
Yuan-Ru Guo and
Dong-Mei Su and
Ming-Jing Zhang and
Qing-Jiang Pan Thiocyanate-free ruthenium(II)
tetrabenzoporphyrin sensitizers for
photoelectrochemical cell: a DFT/TD-DFT
probe for stability of axial donor
ligands . . . . . . . . . . . . . . . . 1342--1349
Xinying Li and
Junxia Cai Electron density properties and
metallophilic interactions of gold
halides AuX$_2$ and Au$_2$X (X = F--I):
Ab Initio calculations . . . . . . . . . 1350--1357
Vitaliy V. Koval and
Ruslan M. Minyaev and
Vladimir I. Minkin Geometric and electronic structures of
silicon fluorides SiF$_n^{(n - 4)-}$
($n$ = 4--6) and potential energy
surfaces for dissociation reactions
SiF$_5$--SiF$_4$ + F$^-$ and
SiF$_6^{2-}$ $ \to $ SiF$_5^-$ + F$^-$ 1358--1361
Sheenu Abbat and
Prasad V. Bharatam Electronic structure and conformational
analysis of P218: an antimalarial drug
candidate . . . . . . . . . . . . . . . 1362--1369
Grzegorz Mazur and
Marcin Makowski and
Roman \Lazarski and
Rados\law W\lodarczyk and
Ewa Czajkowska and
Micha\l Glanowski Software News & Updates: Automatic code
generation for quantum chemistry
applications . . . . . . . . . . . . . . 1370--1381
Anonymous Cover Image, Volume 116, Issue 19 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1383--1387
Martín Regueiro-Figueroa and
David Esteban-Gómez and
Rosa Pujales-Paradela and
Laura Caneda-Martínez and
Andrés de Blas and
Carlos Platas-Iglesias Water exchange rates and mechanisms in
tetrahedral [Be(H$_2$ O)$_4$]$^{2+}$ and
[Li(H$_2$ O)$_4$]$^+$ complexes using
DFT methods and cluster-continuum models 1388--1396
Jaechang Lim and
Sunghwan Choi and
Sungwoo Kang and
Jaewook Kim and
Kwangwoo Hong and
Woo Youn Kim Improvement of initial guess via
grid-cutting for efficient grid-based
density functional calculations . . . . 1397--1403
Yu. Yu. Rusakov and
Irina L. Rusakova and
Leonid B. Krivdin On the HALA effect in the NMR carbon
shielding constants of the compounds
containing heavy $p$-elements . . . . . 1404--1412
Pooja and
R. Kumar and
G. Kumar and
R. Kumar and
Anil Kumar Quantum information entropy of Eckart
potential . . . . . . . . . . . . . . . 1413--1418
Yana Tsoneva and
Alia Tadjer and
Tzonka Mineva NMR characterization of dilauroyl
phosphatidylcholine in adsorbed
monolayers at fluid interfaces studied
by multiscale computations . . . . . . . 1419--1426
Hong-Dal Kim and
Hyun-Il Seo and
Hui-Seong Song and
Seung-Joon Kim Theoretical investigation of the
structures and spectroscopic properties
of (H$_2$O$_4$)$_n$ ($n$ = 1--4)
clusters . . . . . . . . . . . . . . . . 1427--1436
Anonymous Cover Image, Volume 116, Issue 20 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1437--1441
Alessandro Stroppa and
Paolo Barone and
Domenico Di Sante and
Mario Cuoco and
Silvia Picozzi and
Myung-Hwan Whangbo Tutorial Review: Analogies between
Jahn--Teller and Rashba spin physics . . 1442--1450
Andrew Mahler and
Benjamin G. Janesko Revisiting alternative pathways in the
Fischer--Tropsch process: Accurate
density functional theory calculations
on ``magic'' Ru$_{12}$ clusters . . . . 1451--1458
Maria V. Makarova and
Sergey G. Semenov and
Olga A. Guskova Computational study of structure,
electronic, and microscopic charge
transport properties of small conjugated
diketopyrrolopyrrole-thiophene molecules 1459--1466
Pabitra Narayan Samanta and
Kalyan Kumar Das Comparative QM/MM studies of H$_2$
adsorption on lithium doped single
walled armchair and zigzag nanotubes:
SiCNT, GeCNT, and SnCNT . . . . . . . . 1467--1476
Saeedeh Tashakor and
Mohammad R. Noorbala and
Mansoor Namazian F$_2$ dimer: Improved intermolecular
potential energy surface using ab initio
calculations . . . . . . . . . . . . . . 1477--1485
Aleksandar Staykov and
Durgesh Derekar and
Keisuke Yamamura Oxygen dissociation on palladium and
gold core/shell nanoparticles . . . . . 1486--1492
Anonymous Cover Image, Volume 116, Issue 21 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1493--1498
Vincenzo Barone Editorial: Theoretical and computational
chemistry in Italy . . . . . . . . . . . 1499--1500
Ana B. Muñoz-García and
Michele Pavone Perspective: From oxide to proton
conduction: a quantum-chemical
perspective on the versatility of
Sr$_2$Fe$_{1.5}$Mo$_{0.5}$O$_{6 - \delta
}$-based materials . . . . . . . . . . . 1501--1506
Emilia Sicilia Perspective: Computation modeling as a
tool for the exploration of complex
multistep reaction cycles in homogeneous
catalysis. Some selected examples in the
framework of the use of hydrogen as a
fuel of the future . . . . . . . . . . . 1507--1512
Cristina Puzzarini Perspective: Accurate molecular
structures of small- and medium-sized
molecules . . . . . . . . . . . . . . . 1513--1519
Alfonso Pedone Reviews: Recent advances in solid-state
NMR computational spectroscopy: the case
of alumino-silicate glasses . . . . . . 1520--1531
Chiara Cappelli Reviews: Integrated QM/polarizable
MM/continuum approaches to model
chiroptical properties of strongly
interacting solute--solvent systems . . 1532--1542
Julien Bloino and
Alberto Baiardi and
Ma\lgorzata Biczysko Tutorial Reviews: Aiming at an accurate
prediction of vibrational and electronic
spectra for medium-to-large molecules:
an overview . . . . . . . . . . . . . . 1543--1574
Matteo Bonfanti and
Rocco Martinazzo Tutorial Reviews: Classical and quantum
dynamics at surfaces: Basic concepts
from simple models . . . . . . . . . . . 1575--1602
Oscar Baseggio and
Martina De Vetta and
Giovanna Fronzoni and
Mauro Stener and
Alessandro Fortunelli Software News & Updates: a new
time-dependent density-functional method
for molecular plasmonics: Formalism,
implementation, and the Au$_{144}$
(SH)$_{60}$ case study . . . . . . . . . 1603--1611
Anonymous Cover Image, Volume 116, Issue 22 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1613--1617
Dimitrios Skouteris Perspective: Time-dependent calculations
on systems of chemical interest:
Dynamical and kinetic approaches . . . . 1618--1622
Gianluca Fazio and
Lara Ferrighi and
Daniele Perilli and
Cristiana Di Valentin Reviews: Computational electrochemistry
of doped graphene as electrocatalytic
material in fuel cells . . . . . . . . . 1623--1640
Fabio Della Sala and
Eduardo Fabiano and
Lucian A. Constantin Reviews: Kinetic-energy-density
dependent semilocal exchange-correlation
functionals . . . . . . . . . . . . . . 1641--1694
Maurizio Bruschi and
Raffaella Breglia and
Federica Arrigoni and
Piercarlo Fantucci and
Luca De Gioia Reviews: Computational approaches to the
prediction of the redox potentials of
iron and copper bioinorganic systems . . 1695--1705
Mirco Zerbetto and
Antonino Polimeno Tutorial Review: Multiscale modeling for
interpreting nuclear magnetic resonance
relaxation in flexible molecules . . . . 1706--1722
Sara Del Galdo and
Massimiliano Aschi and
Andrea Amadei In silico characterization of
bimolecular electron transfer reactions:
the ferrocene--ferrocenium reaction as a
test case . . . . . . . . . . . . . . . 1723--1730
Andrea Salvadori and
Gianluca Del Frate and
Marco Pagliai and
Giordano Mancini and
Vincenzo Barone Software News & Updates: Immersive
virtual reality in computational
chemistry: Applications to the analysis
of QM and MM data . . . . . . . . . . . 1731--1746
Anonymous Cover Image, Volume 116, Issue 23 . . . i--i
Anonymous Cover Image, Volume 116, Issue 23 . . . ii--ii
Anonymous Issue information . . . . . . . . . . . 1747--1751
Chia-Chun Chou Quantum-classical transition equation
with complex trajectories . . . . . . . 1752--1762
Charlotta Bengtson and
Michael Stenrup and
Erik Sjöqvist Quantum nonlocality in the excitation
energy transfer in the
Fenna--Matthews--Olson complex . . . . . 1763--1771
J. P. Coe and
M. J. Paterson Open-shell systems investigated with
Monte Carlo configuration interaction 1772--1782
Arshad Mehmood and
Benjamin G. Janesko The electron delocalization range in
stretched bonds . . . . . . . . . . . . 1783--1795
Parnian Ferdowsi and
Javad Mokhtari Theoretical study of metal-free organic
dyes based on different configurations
for efficient dye-sensitized solar cells 1796--1801
Jayanta K. Saha and
Sukhamoy Bhattacharyya and
Tapan K. Mukherjee Ritz variational calculation for the
singly excited states of compressed
two-electron atoms . . . . . . . . . . . 1802--1813
Vladimir A. Mandelshtam Letters to the Editor: Comment on
``Benchmarking compressed sensing,
super-resolution, and filter
diagonalization'' (Int. J. Quantum Chem.
2016, \bf 116, 1097) . . . . . . . . . . 1814--1817
Thomas Markovich and
Samuel M. Blau and
Jacob N. Sanders and
Alán Aspuru-Guzik Letters to the Editor: Response to:
``Comment on benchmarking compressed
sensing, super-resolution, and filter
diagonalization'' . . . . . . . . . . . 1818--1821
Anonymous Cover Image, Volume 116, Issue 24 . . . i--i
Anonymous Issue information . . . . . . . . . . . 1823--1828
Maolin Bo and
Yongling Guo and
Yonghui Liu and
Cheng Peng and
Yongli Huang and
Chang Q. Sun Enhanced quantum size effect in Li and
Na clusters via rare gas doping . . . . 1829--1835
Subhojyoti Chatterjee and
Feng Wang How different is pyrimidine as a core
component of DNA base from its diazine
isomers: a DFT study? . . . . . . . . . 1836--1845
Dawei Zhang and
Haisheng Li and
Huixian Wang and
Liben Li Counter anion in Li$^+$-encapsulated
C$_{60}$ can further enhance the rate of
Diels--Alder reaction: a DFT study . . . 1846--1850
Rosana M. Lobayan and
Roberto C. Bochicchio and
Carlos Pérez del Valle Depicting electronic distributions from
accurate computational first principles:
On the relationship between the complex
patterns of bonding interaction and the
back-donation phenomenon . . . . . . . . 1851--1861
Nour El Houda Bensiradj and
Amar Saal and
Azeddine Dekhira and
Ourida Ouamerali Theoretical study of selenium and
tellurium impurities in (ZnO)$_6$
clusters using DFT and TDDFT . . . . . . 1862--1871
Chengxi Zhao and
Yunxiang Lu and
Guimin Wang and
Weiliang Zhu Cation--anion radical interactions
between halopyridinium cations and metal
dithiolene complexes [M(C$_2$ S$_2$)$_2$
CN]$^{- \bullet }$: a theoretical study
of halogen bonds in conducting or
magnetic molecular materials . . . . . . 1872--1881
Alejandra M. P. Mendez and
Darío M. Mitnik and
Jorge E. Miraglia Depurated inversion method for
orbital-specific exchange potentials . . 1882--1890
S. A. Cruz and
H. Olivares-Pilón Letters to the Editor: Comment on ``The
effect of confinement on the electronic
energy and polarizability of a hydrogen
molecular ion'' by Josimar Fernando da
Silva, Fabricio Ramos Silva and Elso
Drigo Filho, Int. J. Quantum Chem. 2016,
\bf 116, 497--503 . . . . . . . . . . . 1891--1893
J. Fernando da Silva and
F. Ramos Silva and
E. Drigo Filho Letters to the Editor: Response to:
``Comment on `The effect of confinement
on the electronic energy and
polarizability of a hydrogen molecular
ion'\,'' . . . . . . . . . . . . . . . . 1894--1897
Jaehoon Kim and
Yousung Jung Corrigendum: A perspective on the
density matrix purification for linear
scaling electronic structure
calculations . . . . . . . . . . . . . . 1898--1898
Anonymous Cover Image, Volume 117, Issue 1 . . . . i--i
Anonymous Cover Image, Volume 117, Issue 1 . . . . ii--ii
Anonymous Issue information . . . . . . . . . . . 1--5
Matteo Cavalleri Editorial: Recognizing Reviewers . . . . 6--6
Arthur R. Tulyabaev and
Ilya I. Kiryanov and
Ilnaz S. Samigullin and
Leonard M. Khalilov Are there reliable DFT approaches for
$^{13}$C NMR chemical shift predictions
of fullerene C$_{60}$ derivatives? . . . 7--14
Yee-Hong Ng and
Ryan P. A. Bettens Improving on equilibrium isotropic
nuclear shielding constants . . . . . . 15--23
Adam Johannes Johansson Noninnocence of the ligand atoms in
iron-porphine: Chemical consequences of
the delocalized electron spin . . . . . 24--32
Teppei Suzuki and
Ryo Tamura and
Tsuyoshi Miyazaki Machine learning for atomic forces in a
crystalline solid: Transferability to
various temperatures . . . . . . . . . . 33--39
Kati Finzel and
Alexey I. Baranov A simple model for the Slater exchange
potential and its performance for solids 40--47
Jesús S. Dehesa and
Irene V. Toranzo and
David Puertas-Centeno Entropic measures of Rydberg-like
harmonic states . . . . . . . . . . . . 48--56
Milo\vs S. Dra\vzi\'c and
Viktor Cerovski and
Radomir Zikic Theory of time-dependent nonequilibrium
transport through a single molecule in a
nonorthogonal basis set . . . . . . . . 57--73
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Anonymous Cover Image, Volume 117, Issue 2 . . . . ii--ii
Anonymous Issue information . . . . . . . . . . . 75--79
Ryan C. Fortenberry Editorial: Special issue: Computational
astrochemistry . . . . . . . . . . . . . 80--80
Ryan C. Fortenberry Review: Quantum astrochemical
spectroscopy . . . . . . . . . . . . . . 81--91
Jonathan Tennyson and
Sergei N. Yurchenko Software News & Updates: The ExoMol
project: Software for computing large
molecular line lists . . . . . . . . . . 92--103
Shelby D. Dickerson and
Nathan J. DeYonker Gas phase electronic structure of the $
3 d $ metal monoacetylides (MCCH, M = Sc
\ldots Zn) . . . . . . . . . . . . . . . 104--128
Cristina Puzzarini Perspective: Astronomical complex
organic molecules: Quantum chemistry
meets rotational spectroscopy . . . . . 129--138
Xiaohong Wang and
Joel M. Bowman Calculating Feshbach resonances in HCO
using an extension of Q$_{im}$-path
theory . . . . . . . . . . . . . . . . . 139--145
Alessandra Candian and
Cameron J. Mackie Perspective: Anharmonic interstellar PAH
molecules . . . . . . . . . . . . . . . 146--150
Anonymous Cover Image, Volume 117, Issue 3 . . . . i--i
Anonymous Issue information . . . . . . . . . . . 151--156
Okuma Emile Kasende and
Aristote Matondo and
Jules Tshishimbi Muya and
Steve Scheiner Interactions between temozolomide and
guanine and its S and Se-substituted
analogues . . . . . . . . . . . . . . . 157--169
Jiayao Huang and
Aiping Fu and
Hongliang Li and
Hao Li and
Tianshu Chu and
Zonghua Wang A computational study of ion speciation
in mixtures of protic ionic liquids with
various molecular solvents: Insight into
the solvent polarity and anion basicity 170--179
Mansour H. Almatarneh and
Abd Al-Aziz A. Abu-Saleh and
Kabir M. Uddin and
Raymond A. Poirier and
Peter L. Warburton A computational mechanistic study of the
deamination reaction of melamine . . . . 180--189
Younes Valadbeigi Design of neutral organic superacids
using fulvene derivatives with di-enol
substituent . . . . . . . . . . . . . . 190--196
Natieli Alves da Silva and
Luiz Alberto Terrabuio and
Roberto Luiz Andrade Haiduke A quantum theory atoms in molecules
investigation of Lewis base protonation 197--207
Ambrish Kumar Srivastava and
Neeraj Misra Competition between alkalide
characteristics and nonlinear optical
properties in OLi$_3$MLi$_3$O (M = Li,
Na, and K) complexes . . . . . . . . . . 208--212
Emmanuel Vallejo and
Miguel Fuentes-Cabrera and
Bobby G. Sumpter and
Eduardo Rangel Cortes Isomeric effects on the self-assembly of
a plausible prebiotic nucleoside
analogue: a theoretical study . . . . . 213--221
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Railton B. de Andrade and
Elizete Ventura and
Silmar A. do Monte Solvent effect on the tautomers'
stabilities of protonated $N,
N$-dimethylnitrosamine: the role of
hydrogen bonds network . . . . . . . . . ??
Laura Kaliyeva and
Shingis Zhumagali and
Nuriya Akhmetova and
Amir Karton and
Robert J. O'Reilly Stability of the chlorinated derivatives
of the DNA/RNA nucleobases, purine and
pyrimidine toward radical formation via
homolytic C Cl bond dissociation . . . . ??
Yan Li and
Shiwen Du Theoretical study on the reaction
mechanisms and stereoselectivities of
DABCO-catalyzed
Rauhut--Currier/cyclization reaction of
methyl acrylate with
$2$-benzoyl-$3$-phenyl-acrylonitrile . . ??
Xian-He Liu and
Zeng-Xia Zhao and
Wei Zhang and
Ting-Ting Yin and
Hong-Xing Zhang Theoretical investigation on the
spectroscopic properties of furylfulgide
with different substituents and design
of novel bis-furylfulgimide photochromes ??
Paidamwoyo Mangondo and
Ignacy Cukrowski On the origin of the relative stability
of Zn$^{II}$ NTA and Zn$^{II}$ NTPA
metal complexes. An insight from the
IQA, IQF, and $ \pi $-FARMS methods . . ??
Jiwon Moon and
Jeong Sik Lim and
Joonghan Kim Spin-orbit ab initio and density
functional theory investigation of
bismuth monoboronyl, BiBO . . . . . . . ??
Jia Wang and
Xing Dai and
Wanrun Jiang and
Tianrong Yu and
Zhigang Wang The self-consistent charge density
functional tight-binding theory study of
carbon adatoms using tuned Hubbard U
parameters . . . . . . . . . . . . . . . ??
Eric W. Ziegler and
James Clayton Baum and
Alan B. Brown and
Gail S. Blaustein A computational study of substituent
effects on the stability and geometry of
carbazole--pyridine complexes . . . . . ??
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Anonymous Issue information . . . . . . . . . . . ??
Jun Cao A theoretical study of the excited-state
decay of acylhydrazones . . . . . . . . ??
Kati Finzel About the compatibility between ansatzes
and constraints for a local formulation
of orbital-free density functional
theory . . . . . . . . . . . . . . . . . ??
A. Khodja and
F. Benamira and
L. Guechi Comment on ``The rotation--vibration
spectrum of diatomic molecules with the
Tietz--Hua rotating oscillator'' . . . . ??
Taniya Manzoor and
Summera Asmi and
Saba Niaz and
Altaf Hussain Pandith Computational studies on optoelectronic
and charge transfer properties of some
perylene-based donor-$ \pi $-acceptor
systems for dye sensitized solar cell
applications . . . . . . . . . . . . . . ??
Alvaro Muñoz-Castro and
R. Bruce King Au$_{10}^{2+}$ and Au$_6$ X$_4^{2+}$
clusters: Superatomic molecules bearing
an SP$^3$-hybrid Au$_6$ core . . . . . . ??
Rishabh Shukla and
Debmalya Ray and
Kanchan Sarkar and
Mayank Kumar Dixit and
Shankar Prasad Bhattacharyya Flying onto global minima on potential
energy surfaces: a swarm intelligence
guided route to molecular electronic
structure . . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 6 . . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Cheng Bian and
Yu Li and
Shujuan Wang and
Xinli Jing Initial reaction mechanism between HO$
\cdot $ and bisphenol-F: Conformational
dependence and the role of nonbond
interactions . . . . . . . . . . . . . . ??
Sonia Lumb and
Shalini Lumb and
Vinod Prasad Rovibrational spectra of bounded
diatomic molecules . . . . . . . . . . . ??
Nguyen Thi Hong Man and
Pham Le Nhan and
Vien Vo and
Duong Tuan Quang and
Nguyen Tien Trung An insight into C H\dottedbond N
hydrogen bond and stability of the
complexes formed by trihalomethanes with
ammonia and its monohalogenated
derivatives . . . . . . . . . . . . . . ??
Alan Miralrio and
Luis Enrique Sansores Structures, stabilities, and electronic
properties of fullerene C$_{36}$ with
endohedral atomic Sc, Y, and La: a
dispersion-corrected DFT study . . . . . ??
Christof Walter and
Veronika Krämer and
Bernd Engels On the applicability of time-dependent
density functional theory (TDDFT) and
semiempirical methods to the computation
of excited-state potential energy
surfaces of perylene-based
dye-aggregates . . . . . . . . . . . . . ??
Min Zheng and
Jissy A. Kuriappan and
Mark P. Waller Toward more efficient density-based
adaptive QM/MM methods . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 7 . . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Diego Cortés-Arriagada Adsorption of polycyclic aromatic
hydrocarbons onto graphyne: Comparisons
with graphene . . . . . . . . . . . . . ??
Ma\lgorzata Domaga\la and
Aneta Luty\'nska and
Marcin Palusiak Halogen bond versus hydrogen bond: the
many-body interactions approach . . . . ??
Jae Young Lee and
Ahhyun Kim and
Woo-Suk Oh and
Bonggeun Shong Computational study on vapor phase
coupling reaction between
diiso(thio)cyanates with diamines,
diols, and dithiols . . . . . . . . . . ??
Frank J. Owens Structure and stability of solvation
complexes of trimethyl phosphate and
dimethyl methyl phosphonate . . . . . . ??
Weizhou Wang and
Yu Zhang and
Yi-Bo Wang Highly accurate benchmark calculations
of the interaction energies in the
complexes C$_6$H$_6$ $ \cdots $
C$_6$X$_6$ (X = F, Cl, Br, and I) . . . ??
Yuan Zhang and
En Cao and
Shoubao Gao and
Xin Huang and
Qingtian Meng and
Yuzhi Song Exploring the reaction dynamics of
O($^3$P) + H2 + (X$^2\Sigma_g^+$) OH$^+$
(X$^3\Sigma^-$) + H($^2$S) reaction with
time-dependent wave packet method . . . ??
Anonymous Cover Image, Volume 117, Issue 8 . . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Alessandro Biancardi and
Tarita Biver and
Benedetta Mennucci Fluorescent dyes in the context of
DNA-binding: the case of Thioflavin T ??
Rabeet Singh Chauhan and
Manoj K. Harbola Study of adiabatic connection in density
functional theory with an accurate
wavefunction for two-electron spherical
systems . . . . . . . . . . . . . . . . ??
Shakeel Ahmad Khandy and
Dinesh C. Gupta Investigation of structural,
magneto-electronic, and thermoelectric
response of ductile SnAlO$_3$ from
high-throughput DFT calculations . . . . ??
Lixin Mo and
Yanli Zeng and
Xiaoyan Li and
Lingpeng Meng The enhancing effects of molecule X (X =
PH$_2$Cl, SHCl, ClCl) on
chalcogen--chalcogen interactions in
cyclic trimers Y $ \cdots $ Y $ \cdots $
X (Y = SHCl, SeHCl) . . . . . . . . . . ??
Andrew J. Wallace and
Bryce E. Williamson and
Deborah L. Crittenden Coupled cluster calculations provide a
one-to-one mapping between calculated
and observed transition energies in the
electronic absorption spectrum of zinc
phthalocyanine . . . . . . . . . . . . . ??
Liang Wang and
Xing Wang and
Ping Qian and
Hong Guo Theoretical study of interaction of
heteroaromatic compounds with a cluster
model of kaolinite tetrahedral surface ??
Xiang-Biao Zhang and
Bin-Bin Yu and
Sheng-Meng Si and
Song Wang Theoretical prediction on the synthesis
of 2,3-dihydropyridines through
Co(III)-catalysed reaction of
unsaturated oximes with alkenes . . . . ??
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Anonymous Issue information . . . . . . . . . . . ??
Jörg Grunenberg Ill-defined chemical concepts: the
problem of quantification . . . . . . . ??
Attila Kovács and
Jan Cz. Dobrowolski and
S\lawomir Ostrowski and
Joanna E. Rode Benchmarking density functionals in
conjunction with Grimme's dispersion
correction for noble gas dimers (Ne$_2$,
Ar$_2$, Kr$_2$, Xe$_2$, Rn$_2$) . . . . ??
Faiz Ur Rahman and
Rui-Qin Zhang A Green's function approach to the
nonrelativistic radial wave equation of
hydrogen atom . . . . . . . . . . . . . ??
Jitnapa Sirirak and
Darunee Sertphon and
Wasinee Phonsri and
Phimphaka Harding and
David J. Harding Comparison of density functionals for
the study of the high spin low spin gap
in Fe(III) spin crossover complexes . . ??
Ellen T. Swann and
Michelle L. Coote and
Amanda S. Barnard and
Manolo C. Per Efficient protocol for quantum Monte
Carlo calculations of hydrogen
abstraction barriers: Application to
methanol . . . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 10 . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Qingguo Feng and
Raoul Noumbissi and
Koushik Biswas and
Hideya Koizumi The role of hydroxyl groups in
interchain interactions in cellulose
I$_\alpha $ and I$_\beta $ . . . . . . . ??
Kati Finzel and
Paul W. Ayers The exact Fermi potential yielding the
Hartree--Fock electron density from
orbital-free density functional theory ??
Muhammad Irfan and
Javed Iqbal and
Sana Sadaf and
Bertil Eliasson and
Usman Ali Rana and
Salah Ud-din Khan and
Khurshid Ayub Design of donor--acceptor--donor
(D--A--D) type small molecule donor
materials with efficient photovoltaic
parameters . . . . . . . . . . . . . . . ??
Masahiko Nakano and
Junji Seino and
Hiromi Nakai Development of spin-dependent
relativistic open-shell Hartree--Fock
theory with time-reversal symmetry (I):
the unrestricted approach . . . . . . . ??
Masahiko Nakano and
Ryota Nakamura and
Junji Seino and
Hiromi Nakai Development of spin-dependent
relativistic open-shell Hartree--Fock
theory with time-reversal symmetry (II):
the restricted open-shell approach . . . ??
Anonymous Cover Image, Volume 117, Issue 11 . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Venelin Enchev and
Aleksandar Y. Mehandzhiyski Computational insight on the chalcone
formation mechanism by the
Claisen--Schmidt reaction . . . . . . . ??
Pooja and
Aarti Sharma and
Rama Gupta and
Anil Kumar Quantum information entropy of modified
Hylleraas plus exponential Rosen--Morse
potential and squeezed states . . . . . ??
Ajit Kumar Prasad and
Phool Chand Mishra Catalytic action of Mn-superoxide
dismutase in scavenging superoxide
radical anion by double hydrogen
abstraction from dihydrolipoic acid: a
theoretical study . . . . . . . . . . . ??
Wei Zhang and
Yan Qiao and
Yang Wang and
Mingsheng Tang and
Donghui Wei Theoretical investigation toward
organophosphine-catalyzed $ [3 + 3] $
annulation of Morita--Baylis--Hillman
carbonates with azomethine imines:
Mechanism, origin of stereoselectivity,
and role of catalyst . . . . . . . . . . ??
Wiktor Zierkiewicz and
Mariusz Michalczyk and
Dariusz Bie\'nko and
Danuta Michalska and
Thér\`ese Zeegers-Huyskens Nature of the interaction between
ammonia derivatives and carbon
disulfide. A theoretical investigation ??
Fahhad H. Alharbi and
Sabre Kais Kinetic energy density for orbital-free
density functional calculations by
axiomatic approach . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 12 . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Rui-Ping Huo and
Li-hui Guo and
Fu-qiang Zhang and
Xiang Zhang Multiple electronic state mechanism for
carboryne reaction with benzene: a DFT
study . . . . . . . . . . . . . . . . . ??
Bharti Khungar and
Ankita Roy and
Anand Kumar and
Biswajit Sadhu and
Mahesh Sundararajan Predicting the redox properties of
uranyl complexes using electronic
structure calculations . . . . . . . . . ??
Zhihui Zhang and
Xuejun Feng and
Qun Chen and
Mingyang He and
Yaoming Xie and
R. Bruce King and
Henry F. Schaefer III Metal--metal bonding in
biscycloheptatrienyl dimetal compounds
of the second-row transition metals . . ??
Li Xia Zhao and
Yuh Hijikata and
Stephan Irle Structural influence of transition metal
(Sc, Y, and Lu) atoms inside gold
nanoparticles . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 13 . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Nabi Javadi and
Mostafa Najafi and
Sirous Yourdkhani On the role of substituent in
noncovalent functionalization of
graphene and organophosphor recognition:
IQA and SAPT perspective . . . . . . . . ??
Li Guang Jiao and
Li Rong Zan and
Yong Zhi Zhang and
Yew Kam Ho Benchmark values of Shannon entropy for
spherically confined hydrogen atom . . . ??
Yu Wang and
Jian Wang and
Hans Lischka Lagrange function method for energy
optimization directly in the space of
natural orbitals . . . . . . . . . . . . ??
Laibin Zhang and
Xiangmu Kong and
Mei Wang and
Mengmeng Zheng Photophysical properties of the
isomorphic emissive RNA nucleobase
analogues and effect of water solution,
ribose, and base pairing: a theoretical
study . . . . . . . . . . . . . . . . . ??
Xiu-Jun Zheng and
Ning Qu and
Li-Chun Xuan and
Qing-Jiang Pan Infrared vibrational spectra, electronic
structures, and formation reactions of
polypyrrolic mono --- and bis-actinyl
complexes: a relativistic DFT study . . ??
Luis Alvarez-Thon and
Liliana Mammino An investigation of aromaticity in
hydroxybenzenes based on the study of
magnetically induced current density . . ??
Anonymous Cover Image, Volume 117, Issue 14 . . . ??
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Chun-Sheng Jia and
Lie-Hui Zhang and
Xiao-Long Peng Improved Pöschl--Teller potential energy
model for diatomic molecules . . . . . . ??
Sita Sirisha Madugula and
Soujanya Yarasi Molecular design of porphyrin dyes for
dye sensitized solar cells: a
quantitative structure property
relationship study . . . . . . . . . . . ??
Ramón Alain Miranda-Quintana and
Paul W. Ayers Interpolating Hamiltonians in chemical
compound space . . . . . . . . . . . . . ??
Meiling Yuan and
Wentao Li and
Maodu Chen Global X$^2$ A' potential energy surface
of Li$_2$H and quantum dynamics of H +
Li$_2$ (X$^1 \Sigma_g^+$) Li + LiH
(X$^1\Sigma^+$) reaction . . . . . . . . ??
Pan-Pan Zhang and
Zeng-Zhao Li and
Alexander Eisfeld Hierarchy of equations to calculate the
linear spectra of molecular aggregates:
Time-dependent and frequency domain
formulation . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 15 . . . ??
Anonymous Issue information . . . . . . . . . . . ??
Diego J. Alonso de Armiño and
Carlos M. Bustamante A quartic force field coordinate
substitution scheme using hyperbolic
sine coordinates . . . . . . . . . . . . ??
Wei Gao and
Bin-Bin Wang and
Xue-Jin Hu and
Yong-Chang Han The ``bound wavefunction'' on the
repulsive excited $^2 \Sigma_u^+(2 p
\sigma_u)$ state of the HD$^+$ molecule ??
Humberto G. Laguna and
Robin P. Sagar Information theoretical measures from
cumulative and survival densities in
quantum systems . . . . . . . . . . . . ??
Srijeeta Talukder and
Pinaki Chaudhury and
Subhasree Ghosh Simulated annealing-based optimal
control over tunneling process through
SDWP and Eckart barrier: a momentum
basis representation . . . . . . . . . . ??
Luís P. Viegas Assessment of model chemistries for
hydrofluoropolyethers: a DFT/M08-HX
benchmark study . . . . . . . . . . . . ??
Sara Yasrebi and
Zahra Jamshidi Theoretical investigation of the weak
interactions of rare gas atoms with
silver clusters by resonance Raman
spectroscopy modeling . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 16 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Irmgard Frank A single-molecule reaction cascade:
First-principles molecular dynamics
simulation . . . . . . . . . . . . . . . ??
Alessandro Genova and
Davide Ceresoli and
Alisa Krishtal and
Oliviero Andreussi and
Robert A. DiStasio, Jr. and
Michele Pavanello eQE: an open-source density functional
embedding theory code for the condensed
phase . . . . . . . . . . . . . . . . . ??
Min-Hsien Liu and
Chuan-Wen Liu Comparative simulation study of chemical
synthesis of energetic
(R)-1,2,4-butanetriol trinitrate
plasticizer . . . . . . . . . . . . . . ??
Ágnes Nagy Thermodynamical transcription of the
density functional theory with constant
temperature . . . . . . . . . . . . . . ??
Ilker Tezsevin and
Cansu Demirtas and
Isik Onal and
Cerag Dilek Density functional theory study of
interactions between carbon dioxide and
functionalized polyhedral oligomeric
silsesquioxanes . . . . . . . . . . . . ??
F. J. Torres and
E. V. Ludeña and
Y. Carrillo and
L. Rincón and
P. Iza and
D. Zambrano Stability of finite subspaces in density
functional theory: Application to simple
atoms . . . . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 17 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Mong-Feng Chiou and
Wen-Shyan Sheu Charge-transfer-to-solvent absorption
spectra of I$^-$ (H$_2$ O)$_{3 - - 5}$
at a finite temperature via simulation ??
Chia-Chun Chou and
Jie Yao and
Donald J. Kouri Volterra inverse scattering series
method for one-dimensional quantum
barrier scattering . . . . . . . . . . . ??
Peter Kraus and
Irmgard Frank On the dynamics of H$_2$ adsorption on
the Pt(111) surface . . . . . . . . . . ??
Joseph Senan O'Brien and
Matthew J. Allen and
Gerardo Andrés Cisneros Computational study of pH-responsive
di-lanthanide complexes . . . . . . . . ??
Horacio Olivares-Pilón and
Salvador A. Cruz The H, H$_2^+$, and HeH$^{2+}$ systems
confined by an impenetrable spheroidal
cavity: Revisited study via the
Lagrange-mesh approach . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 18 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Abul Kalam Biswas and
Amitava Das and
Bishwajit Ganguly The influence of noncovalent
interactions in metal-free organic dye
molecules to augment the efficiency of
dye sensitized solar cells: a
computational study . . . . . . . . . . ??
John B. Dudek and
Thomas Salomon and
Sven Fanghänel and
Sven Thorwirth Carbon--sulfur chains: a high-resolution
infrared and quantum-chemical study of
C$_3$ S and SC$_7$S . . . . . . . . . . ??
Yan Li and
Tingting Liu and
Wenwen Fu Mechanisms of DABCO- and DMAP-catalyzed
$[2 + 4]$ cycloaddition reactions of
methylallenoate with
methyleneindolonone: a DFT study . . . . ??
Andreia T. Pereira and
António J. M. Ribeiro and
Pedro A. Fernandes and
Maria J. Ramos Benchmarking of density functionals for
the kinetics and thermodynamics of the
hydrolysis of glycosidic bonds catalyzed
by glycosidases . . . . . . . . . . . . ??
Xiaoli Wang and
Yongcheng Wang and
Shuang Li and
Yuwei Zhang Reaction mechanism of hydrogen cyanide
catalyzed by gas-phase titanium . . . . ??
Yan Zhang Quantitative investigation of local
electric field through absorption
spectrum in dye-sensitized solar cells:
Atomistic simulations . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 19 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
You Kyoung Chung and
Seong Kyu Kim Dissociation of sulfur oxoacids by two
water molecules studied using ab initio
and density functional theory
calculations . . . . . . . . . . . . . . ??
Francisco J. Gálvez and
Enrique Buendía and
Antonio Sarsa Confinement effects on the electronic
structure of M-shell atoms: a study with
explicitly correlated wave functions . . ??
Sung Gu Kang First-principles examination of low
tolerance factor perovskites . . . . . . ??
Xiaojun Li and
Xiaohui Yang and
Hongjiang Ren and
Ping Sun and
Zhenhua Fang The chemical bonding and spectral
assignments of rhodium(III)-catalyzed
closo-dodecaborate complexes: Ab initio
study . . . . . . . . . . . . . . . . . ??
Feng Yu and
Ling-Xiao Fu and
Yu Yang DSD-PBEP86-NL and DOD-PBEP86-NL
functionals for noncovalent
interactions: Basis set effects and
tentative applications to large
noncovalent systems . . . . . . . . . . ??
Zi-Yi Yu and
Han Lai and
Wen-Juan Zhao and
Rui Wu and
Xue-Sen Liu and
Li-Hua Gan A hidden rule in metal sulfide
fullerenes: a case study of
Sc$_2$S@C$_{88}$ . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 20 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Mark J. Bridle and
Benjamin G. Janesko Computational study of fluoroquinolone
binding to Mg(H$_2$O)N$^{2+}$ and its
applicability to future drug design . . ??
Elambalassery G. Jayasree and
Soorya Sreedevi Density functional evaluation and a
feasibility study of intramolecular
thione--thiol tautomerization . . . . . ??
Jing Sun and
Sui So and
Gabriel da Silva The gas phase aldose-ketone
isomerization mechanism: Direct
interconversion of the model
hydroxycarbonyls $2$-hydroxypropanal and
hydroxyacetone . . . . . . . . . . . . . ??
Guido Todde and
Sanjiv K. Jha and
Gopinath Subramanian The effect of external forces on the
initial dissociation of RDX
(1,3,5-trinitro-1,3,5-triazine): a
mechanochemical study . . . . . . . . . ??
Santiago Tolosa and
Jorge Antonio Sansón and
Antonio Hidalgo Theoretical thermodynamic study of the
adenine--thymine tautomeric equilibrium:
Electronic structure calculations and
steered molecular dynamic simulations ??
Guang-Zhao Wang and
Hong Chen and
Xu-Kai Luo and
Hong-Kuan Yuan and
An-Long Kuang Bandgap engineering of SrTiO$_3$
/NaTaO$_3$ heterojunction for visible
light photocatalysis . . . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 21 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Sergey V. Bondarchuk Impact sensitivity of crystalline phenyl
diazonium salts: a first-principles
study of solid-state properties
determining the phenomenon . . . . . . . ??
Marcin Czapla and
Sylwia Freza Uncatalyzed peptide bond formation
between two double amino acid molecules
in the gas phase . . . . . . . . . . . . ??
Jorge Echeverría and
Gabriel Aullón and
Santiago Alvarez Intermolecular interactions in group 14
hydrides: Beyond CH\dottedbond HC
contacts . . . . . . . . . . . . . . . . ??
Miguel Fernández and
Reinaldo Marín and
Fulgencio Proverbio and
Delia I. Chiarello and
Fernando Ruette Magnesium sulfate against oxidative
damage of membrane lipids: a theoretical
model . . . . . . . . . . . . . . . . . ??
Jean Michel Sellier and
Kristina G. Kapanova On the hydrogen atom beyond the
Born--Oppenheimer approximation . . . . ??
Zhao-Peng Sun and
Wen-Kai Zhao and
Chuan-Lu Yang Quantum reaction dynamics of C($^1$D) +
HDCH(CD) + D(H) on the ground state
potential energy surface . . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 22 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Roberto C. Bochicchio Structure of Fukui matrices . . . . . . ??
Maha Chaieb and
Héla Habli and
Leila Mejrissi and
Attieh A. Al-Ghamdi and
Brahim Oujia and
Florent Xavier Gadéa Diabatic investigation for the NaRb
molecule . . . . . . . . . . . . . . . . ??
Yinchun Jiao and
Yi Liu and
Wenjing Zhao and
Zhaoxu Wang and
Xunlei Ding and
Hexiu Liu and
Tian Lu Theoretical study on the interactions of
halogen-bonds and pnicogen-bonds in
phosphine derivatives with Br$_2$, BrCl,
and BrF . . . . . . . . . . . . . . . . ??
Ott Keki\vsev and
Peeter Burk and
Jaak Järv Computational modeling of strained
alkenes: Choosing the right
computational model . . . . . . . . . . ??
Biswajit Sadhu and
Mahesh Sundararajan and
Anilkumar Pillai and
Rajvir Singh and
Tusar Bandyopadhyay Selective separation of strontium by
multitopic ion-pair receptor: a DFT
exploration . . . . . . . . . . . . . . ??
Shuang Yu and
Yi-Hong Ding New structural motif of $ 18 $ valence
electron molecules with a planar
tetracoordinate heavier group $ 14 $
center: Unique stabilization effect of a
$ \pi $-type skeleton . . . . . . . . . ??
Akbar Ali and
Zhibin Du On the difference between atom-bond
connectivity index and Randi\'c index of
binary and chemical trees . . . . . . . ??
Anonymous Cover Image, Volume 117, Issue 23 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Naohiko Ikuma A theoretical study for the
regioselective Diels--Alder reaction of
5,6-fulleroid with strained anti-Bredt
olefins . . . . . . . . . . . . . . . . ??
Ran Hee Kim and
Jin Sun Park and
Kwang-Sup Lee and
Karin Zojer and
Jean-Luc Brédas Impact of position of electron
withdrawing cyano groups on nonlinear
optical properties of centrosymmetric
donor-$ \pi $-acceptor system . . . . . ??
Ryo Kishida and
Adhitya Gandaryus Saputro and
Ryan Lacdao Arevalo and
Hideaki Kasai Effects of introduction of $ \alpha
$-carboxylate, $N$-methyl, and
$N$-formyl groups on intramolecular
cyclization of $o$-quinone amines:
Density functional theory-based study ??
Jean Michel Sellier and
Kristina G. Kapanova A study of entangled systems in the
many-body signed particle formulation of
quantum mechanics . . . . . . . . . . . ??
Yuan-Xin Wei and
Hai-Bei Li and
Jian-Bo Cheng and
Wen-Zuo Li and
Qing-Zhong Li Prominent enhancing effects of
substituents on the strength of $ \pi
\cdots \sigma $-hole tetrel bond . . . . ??
Anonymous Cover Image, Volume 117, Issue 24 . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Katharina Boguslawski and
Pawe\l Tecmer Erratum: Orbital entanglement in quantum
chemistry . . . . . . . . . . . . . . . ??
Juan Chen and
Xingfeng Zhu and
Chenglin Luo and
Yafei Dai Electronic and optical properties of
pyrrole and thiophene oligomers: a
density functional theory study . . . . ??
Mehdi D. Esrafili and
Nasibeh Saeidi A DFT study on the healing of
$N$-vacancy defects in boron nitride
nanosheets and nanotubes by a methylene
molecule . . . . . . . . . . . . . . . . ??
Marco Martínez González and
David Hernández-Castillo and
Luis A. Montero-Cabrera and
Ramón Alain Miranda-Quintana Geometrical distortions and charge
transfer in munchnöne regio-selectivity:
a conceptual density functional study ??
Hikaru Kitamura Density matrix approach to orbital
relaxation dynamics in ionization . . . ??
Alan Miralrio and
Arturo Hernández-Hernández and
Jose A. Pescador-Rojas and
Enrique Sansores and
Pablo A. López-Pérez and
Francisco Martínez-Farías and
Eduardo Rangel Cortes Theoretical study of the stability and
properties of magic numbers $ (m = 5, n
= 2) $ and $ (m = 6, n = 3) $ of
bimetallic bismuth--copper nanoclusters;
Bi$_m$ Cu$_n$ . . . . . . . . . . . . . ??
Ibrahim Mbouombouo Ndassa and
Abel Idrice Adjieufack and
Joseph Mbadcam Ketcha and
Slawomir Berski and
Mar Ríos-Gutiérrez and
Luis R. Domingo Understanding the reactivity and
regioselectivity of [3 + 2]
cycloaddition reactions between
substituted nitrile oxides and methyl
acrylate. A molecular electron density
theory study . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 118, Issue 1 . . . . ??
Anonymous Cover Image, Volume 118, Issue 1 . . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Gustavo A. Aucar and
Juan I. Melo and
Ignacio Agustín Aucar and
Alejandro F. Maldonado Reviews: Foundations of the LRESC model
for response properties and some
applications . . . . . . . . . . . . . . ??
Mojdeh Banafsheh and
Tomasz Adam Wesolowski Reviews: Nonadditive kinetic potentials
from inverted Kohn--Sham problem . . . . ??
Taye B. Demissie and
Kenneth Ruud Darmstadtium, roentgenium, and
copernicium form strong bonds with
cyanide . . . . . . . . . . . . . . . . ??
Joshua J. Goings and
Franco Egidi and
Xiaosong Li Perspective: Current development of
noncollinear electronic structure theory ??
Mark Hoffmann and
Erkki Brändas Preface . . . . . . . . . . . . . . . . ??
Daniel S. Jensen and
Adam Wasserman Tutorial Reviews: Numerical methods for
the inverse problem of density
functional theory . . . . . . . . . . . ??
Baswanth Oruganti and
Jun Wang and
Bo Durbeej Tutorial Reviews: Quantum chemical
design of rotary molecular motors . . . ??
Katarzyna Pernal Tutorial Reviews: Correlation energy
from random phase approximations: a
reduced density matrices perspective . . ??
Matthias Polkehn and
Pierre Eisenbrandt and
Hiroyuki Tamura and
Irene Burghardt Reviews: Quantum dynamical studies of
ultrafast charge separation in
nanostructured organic polymer
materials: Effects of vibronic
interactions and molecular packing . . . ??
Lo\"\ic M. Roch and
Tyanko Aleksiev and
Riccardo Murri and
Kim K. Baldridge Performance analysis of open-source
distributed file systems for practical
large-scale molecular ab initio, density
functional theory, and GW + BSE
calculations . . . . . . . . . . . . . . ??
Stella Stopkowicz Perspective: Coupled cluster theory for
atoms and molecules in strong magnetic
fields . . . . . . . . . . . . . . . . . ??
Laura Zoppi and
Kim K. Baldridge Reviews: From charge-transfer
excitations to charge-transport
phenomena in organic molecular crystals ??
Anonymous Cover Image, Volume 118, Issue 2 . . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Sumana Chakraborty and
Bonifácio Coelho de Lima and
Arnaldo Machado da Silva and
Puspitapallab Chaudhuri Effect of hydrogen-bonded interactions
on the energetics and spectral
properties of the astromolecule
aminoacetonitrile . . . . . . . . . . . ??
Takayoshi Ishimoto and
Hiroyuki Kai Combined plane wave and localized
orbital electronic structure
calculation: Adsorption energy of
hydrogen on Pd(111) . . . . . . . . . . ??
Ana Martínez and
Rubicelia Vargas and
Annia Galano How to identify promising metal
scavengers? $d$-penicillamine with
copper as a study case . . . . . . . . . ??
Roya Momen and
Alireza Azizi and
Lingling Wang and
Ping Yang and
Tianlv Xu and
Steven R. Kirk and
Wenxuan Li and
Sergei Manzhos and
Samantha Jenkins The role of weak interactions in
characterizing peptide folding
preferences using a QTAIM interpretation
of the Ramachandran plot $ (\varphi -
\psi) $ . . . . . . . . . . . . . . . . ??
Sangwar Wadtey Oung and
Julian Rudolph and
Christoph R. Jacob Uncertainty quantification in
theoretical spectroscopy: the structural
sensitivity of X-ray emission spectra ??
Volodymyr A. Sendiuk and
Elena L. Pavlenko and
Oksana P. Dmytrenko and
Mykola P. Kulish and
Oleksandr O. Viniychuk and
Yaroslav O. Prostota and
Olexiy D. Kachkovsky Interaction of solitons on
$2$-dimensional branched $ \pi
$-electron surface of graphene ribbons ??
Peter R. Spackman and
Björn Bohman and
Amir Karton and
Dylan Jayatilaka Quantum chemical electron impact mass
spectrum prediction for de novo
structure elucidation: Assessment
against experimental reference data and
comparison to competitive fragmentation
modeling . . . . . . . . . . . . . . . . ??
Anonymous Cover Image, Volume 118, Issue 3 . . . . ??
Anonymous Issue Information . . . . . . . . . . . ??
Marcin Czapla Silicon amino acids . . . . . . . . . . ??
Wen-Jie Fan and
Yan-Ling Zhao and
Yu-Cai Hu and
Hua Shi and
Da-Zhi Tan and
Rui-Qin Zhang Design of conjugated microporous polymer
nanotubes for efficient benzene
molecular adsorptions . . . . . . . . . ??
Feifei Lu and
Lihua Yang and
Yaru Dang and
Qingzhong Li and
Xiaoyan Li Theoretical assessing on the
coordination mode and bonding in
heteronuclear group-13 dimetallocene . . ??
Madhulata Shukla and
Indrajit Sinha Catalytic activation of nitrobenzene on
PVP passivated silver cluster: a DFT
investigation . . . . . . . . . . . . . ??
Jing Xu and
Sheng Guo and
Fei Hou and
Jing Li and
Lianming Zhao Methanol oxidation on the PtPd(111)
alloy surface: a density functional
theory study . . . . . . . . . . . . . . ??
Meiling Yuan and
Wentao Li and
Jiuchuang Yuan and
Maodu Chen A global potential energy surface and
time-dependent quantum wave packet
calculation of Au + H$_2$ reaction . . . ??
Anonymous Cover Image, Volume 118, Issue 4 . . . .
Anonymous Issue Information . . . . . . . . . . .
Marcin Czapla and
Piotr Skurski Toward the preparation of the HAuF$_6$,
HAu$_2$ F$_{11}$, and HAu$_3$ F$_{16}$
superacids: Theoretical study . . . . .
Nicholas Driver and
Purusottam Jena Electron affinity of modified benzene
Photos G. Hajigeorgiou The extended
Hulburt--Hirschfelder-long-range
oscillator model for
direct-potential-fit analysis . . . . .
Monsurat M. Lawal and
Thavendran Govender and
Glenn E. M. Maguire and
Hendrik G. Kruger and
Bahareh Honarparvar DFT study of the acid-catalyzed
esterification reaction mechanism of
methanol with carboxylic acid and its
halide derivatives . . . . . . . . . . .
\Dbarura Nakarada and
Milena Petkovi\'c Mechanistic insights on how hydroquinone
disarms OH and OOH radicals . . . . . .
Aleksandar Staykov and
Elias Paiva Ferreira-Neto and
Jean Mina Ybarrena Santa Cruz and
Sajjad Ullah and
Ubirajara Pereira Rodrigues-Filho The stability of titania--silica
interface . . . . . . . . . . . . . . .
Anonymous Cover Image, Volume 118, Issue 5 . . . .
Anonymous Issue Information . . . . . . . . . . .
Peng Jin and
Chang Liu and
Ying Li and
Lanlan Li and
Yujun Zhao Th@C$_{76}$. Computational
characterization of larger actinide
endohedral fullerenes . . . . . . . . .
Ilana Y. Kanal and
John A. Keith and
Geoffrey R. Hutchison A sobering assessment of small-molecule
force field methods for low energy
conformer predictions . . . . . . . . .
Francis Opoku and
Krishna Kuben Govender and
Cornelia Gertina Catharina Elizabeth van Sittert and
Penny Poomani Govender Understanding the synergistic effects,
optical and electronic properties of
ternary Fe/C/S-doped TiO$_2$ anatase
within the DFT + U approach . . . . . .
Ranajit Saha and
Bijoya Mandal and
Pratim K. Chattaraj HNgBeF$_3$ (Ng = Ar--Rn):
Superhalogen-supported noble gas
insertion compounds . . . . . . . . . .
Gianfranco Ulian and
Giovanni Valdr\`e Second-order elastic constants of
hexagonal hydroxylapatite (P6$_3$) from
ab initio quantum mechanics: Comparison
between DFT functionals and basis sets
Raffaele Guido Della Valle and
Elisabetta Venuti and
Tommaso Salzillo and
Aldo Brillante and
Matteo Masino and
Alberto Girlando Simulated Raman spectra of four
tetraphenylbutadiene polymorphs . . . .
Anonymous Cover Image, Volume 118, Issue 6 . . . .
Anonymous Issue Information . . . . . . . . . . .
Amr A. A. Attia and
Alexandru Lupan and
Robert Bruce King Aluminum-poor hexacarbalane structures:
the transition from localized
organoaluminum structures to delocalized
polyhedra . . . . . . . . . . . . . . .
Rahul Chakraborty and
Paulami Ghosh and
Debashree Ghosh Evolutionary algorithm based
configuration interaction approach . . .
Keunhong Jeong New theoretically predicted RDX- and $
\beta $-HMX-based high-energy-density
molecules . . . . . . . . . . . . . . .
Alvaro Muñoz-Castro A superatomic molecule under the
spin-orbit coupling: Insights from the
electronic properties in the
thiolate-protected Au$_{38}$ (SR)$_{24}$
cluster . . . . . . . . . . . . . . . .
Ambrish Kumar Srivastava and
Sugriva Nath Tiwari and
Neeraj Misra Alkalized borazine: a simple recipe to
design closed-shell superalkalis . . . .
Shinichi Yamabe and
Shoko Yamazaki A DFT study of proton transfers for the
reaction of phenol and hydroxyl radical
leading to dihydroxybenzene and H$_2$O
in the water cluster . . . . . . . . . .
Anonymous Cover Image, Volume 118, Issue 7 . . . .
Anonymous Issue Information . . . . . . . . . . .
Guohong Fan and
Sheng Zhu and
Hong Xu Density-functional theory study of the
interaction mechanism and optical
properties of flavonols on the boron
nitride nanotubes . . . . . . . . . . .
Sabyasachi Kar and
Yu-Shu Wang and
Yang Wang and
Yew Kam Ho Polarizability of negatively charged
helium-like ions interacting with
Coulomb and screened Coulomb potentials
Patricia B. Lutz and
Craig A. Bayse Interpreting geometric preferences in $
\pi $-stacking interactions through
molecular orbital analysis . . . . . . .
Dominique Mombrú and
Ricardo Faccio and
Alvaro W. Mombrú Possible causes for rippling in a
multivacancy graphene system . . . . . .
Dipankar Sutradhar and
Asit. K. Chandra Halogen bonding between substituted
chlorobenzene and trimethylamine:
Decisive role of $ \sigma $-hole and C
Cl bond breaking energy . . . . . . . .
Minh Nguyen Vo and
Vyacheslav S. Bryantsev and
J. Karl Johnson and
John A. Keith Quantum chemistry benchmarking of
binding and selectivity for lanthanide
extractants . . . . . . . . . . . . . .
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Anonymous Cover Image, Volume 118, Issue 9 . . . . e25631:1--e25631:??
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Anonymous Cover Image, Volume 118, Issue 9 . . . . e25633:1--e25633:??
Anonymous Issue Information . . . . . . . . . . . e25471:1--e25471:??
Anonymous Editorial . . . . . . . . . . . . . . . e25615:1--e25615:??
Gloria Mazzone and
Tiziana Marino and
Paolo Piazzetta and
Fortuna Ponte and
Mario Prejan\`o and
Emilia Sicilia and
Marirosa Toscano Quantum mechanical DFT elucidation of
CO$_2$ catalytic conversion mechanisms:
Three examples . . . . . . . . . . . . . e25572:1--e25572:??
Juan Andrés and
Amanda Fernandes Gouveia and
Lourdes Gracia and
Elson Longo and
Giovani Manzeppi Faccin and
Edison Zacarias da Silva and
Douglas Henrique Pereira and
Miguel Angel San-Miguel Formation of Ag nanoparticles under
electron beam irradiation: Atomistic
origins from first-principles
calculations . . . . . . . . . . . . . . e25551:1--e25551:??
Jia Guan and
Snezana D. Zari\'c and
Edward N. Brothers and
Michael B. Hall Recent computational studies on
transition-metal carbon-hydrogen bond
activation of alkanes . . . . . . . . . e25605:1--e25605:??
H\`ector Prats and
Francesc Illas and
Ramón Sayós General concepts, assumptions,
drawbacks, and misuses in kinetic Monte
Carlo and microkinetic modeling
simulations applied to computational
heterogeneous catalysis . . . . . . . . e25518:1--e25518:??
Shideh Ahmadi and
Lizandra Barrios Herrera and
Morteza Chehelamirani and
Jirí Hostas and
Said Jalife and
Dennis R. Salahub Multiscale modeling of enzymes:
QM-cluster, QM/MM, and QM/MM/MD: a
tutorial review . . . . . . . . . . . . e25558:1--e25558:??
Serra Arslancan and
Al Mokhtar Lamsabhi and
Otilia Mó and
Manuel Yáñez Complexes between cyclopentene and
cyclopentyne derivatives with HCu and
FCu: the importance of cyclization
effects . . . . . . . . . . . . . . . . e25489:1--e25489:??
Isabel Bordes and
Eduardo García-Junceda and
Israel Sánchez-Moreno and
Raquel Castillo and
Vicent Moliner Computational study of the phosphoryl
donor activity of dihydroxyacetone
kinase from ATP to inorganic
polyphosphate . . . . . . . . . . . . . e25520:1--e25520:??
Marta Erminia Alberto and
Stefania Di Tommaso and
Chiara Ricca and
Ilaria Ciofini and
Carlo Adamo Dioxygenation of metal(II)-cysteinato
complexes in CDO biomimetic models: Can
ruthenium and osmium reach iron
performances? . . . . . . . . . . . . . e25525:1--e25525:??
Stefano Santoro and
Fahmi Himo Mechanism and selectivity of
rhodium-catalyzed C\singlebond H bond
arylation of indoles . . . . . . . . . . e25526:1--e25526:??
Romina Castañeda-Arriaga and
Adriana Pérez-González and
Juan Raúl Alvarez-Idaboy and
Annia Galano Role of purines on the copper-catalyzed
oxidative damage in biological systems:
Protection versus promotion . . . . . . e25527:1--e25527:??
Luca Bertini and
Marta Erminia Alberto and
Federica Arrigoni and
Jacopo Vertemara and
Piercarlo Fantucci and
Maurizio Bruschi and
Giuseppe Zampella and
Luca De Gioia On the photochemistry of Fe$_2$
(edt)(CO)$_4$ (PMe$_3$)$_2$, a
[FeFe]-hydrogenase model: a DFT/TDDFT
investigation . . . . . . . . . . . . . e25537:1--e25537:??
Toshiki Wulf and
Thomas Heine Toward separation of hydrogen
isotopologues by exploiting zero-point
energy difference at strongly attractive
adsorption site models . . . . . . . . . e25545:1--e25545:??
Marina Macchiagodena and
Giordano Mancini and
Marco Pagliai and
Gianni Cardini and
Vincenzo Barone New atomistic model of pyrrole with
improved liquid state properties and
structure . . . . . . . . . . . . . . . e25554:1--e25554:??
Yueshen Wu and
Benjamin Rudshteyn and
Ingolf Warnke and
Dequan Xiao and
Victor S. Batista Mechanistic study of CO\slash CO$_2$
conversion catalyzed by a biomimetic
Ni(II)-iminothiolate complex . . . . . . e25555:1--e25555:??
Pedro Paiva and
Inês P. D. Costa and
Cleide E. Ferreira and
Pedro Ferreira and
Andreia T. Pereira and
Nuno M. F. S. A. Cerqueira and
Pedro A. Fernandes and
Maria J. Ramos Studies on neuraminidase inhibition . . e25592:1--e25592:??
Anonymous Cover Image, Volume 118, Issue 10 . . . e25636:1--e25636:??
Anonymous Issue Information . . . . . . . . . . . e25472:1--e25472:??
Zhubin Hu and
Zhenrong Sun and
Haitao Sun Design of zinc porphyrin--perylene
diimide donor--bridge--acceptor
chromophores for large second-order
nonlinear optical response: a
theoretical exploration . . . . . . . . e25536:1--e25536:??
Zhuo Zhe Li and
An Yong Li B$_4$Rg$_n^{2+}$ (Rg = He--Rn, n =
1--4): In quest of the potential
trapping ability of the aromatic ring e25530:1--e25530:??
Susmita Kar and
Pratim Kumar Chattaraj Tunneling and quantum localization in
chaos-driven symmetric triple well
potential: an approach using quantum
theory of motion . . . . . . . . . . . . e25531:1--e25531:??
Kayim Pineda-Urbina and
Zeferino Gómez-Sandoval and
Roberto Flores-Moreno $h$ function: a protonic take on the
numerical Fukui function as a graphical
descriptor for deprotonation . . . . . . e25532:1--e25532:??
Fangfang Ma and
Hong-Bin Xie and
Jingwen Chen Benchmarking of DFT functionals for the
kinetics and mechanisms of atmospheric
addition reactions of OH radicals with
phenyl and substituted phenyl-based
organic pollutants . . . . . . . . . . . e25533:1--e25533:??
Eva Muchová and
Michal Bezek and
Jirí Suchan and
Radek Cibulka and
Petr Slavícek Molecular dynamics and metadynamics
simulations of $ [2 + 2] $
photocycloaddition . . . . . . . . . . . e25534:1--e25534:??
Anonymous Cover Image, Volume 118, Issue 11 . . . e25642:1--e25642:??
Anonymous Issue Information . . . . . . . . . . . e25473:1--e25473:??
Waro Nakanishi and
Satoko Hayashi Perturbed structures generated using
coordinates derived from compliance
constants in internal vibrations for
QTAIM dual functional analysis:
Intrinsic dynamic nature of interactions e25590:1--e25590:??
Jih\`ene Jerbi and
Michael Springborg Reactivity descriptors for DNA bases and
the methylation of cytosine . . . . . . e25538:1--e25538:??
Pablo A. Denis and
Federico Iribarne Adsorption of polycyclic aromatic
hydrocarbons and inversion barriers of
curved conjugated systems inside the
molecular cage ExCage$^{6+}$ . . . . . . e25539:1--e25539:??
Wassila Yahia and
Abdelmalek Khorief Nacereddine and
Messaoud Liacha and
Abdelhafid Djerourou A quantum-chemical DFT study of the
mechanism and regioselectivity of the
1,3-dipolar cycloaddition reaction of
nitrile oxide with electron-rich
ethylenes . . . . . . . . . . . . . . . e25540:1--e25540:??
Anibal Sierraalta and
Rafael Añez and
David S. Coll and
Paola Alejos New theoretical insight on the acid
sites distribution, their local
structures and acid strength of the
SAPO-11 molecular sieve . . . . . . . . e25541:1--e25541:??
Lauren Takahashi and
Tessui Nakagawa and
Keisuke Takahashi Electronic structure of octagonal boron
nitride nanotubes . . . . . . . . . . . e25542:1--e25542:??
Suranjan Shil Effect of deprotonation on the magnetic
exchange coupling constant of
fluorene-based verdazyl diradical: a
computational study . . . . . . . . . . e25543:1--e25543:??
Lakshmanan Sandhiya and
Kittusamy Senthilkumar Exploring the mechanisms for the radical
induced damage of $6$-thioguanine . . . e25544:1--e25544:??
Sung-Sik Lee and
Vinod H. Jadhav and
Ji-Young Kim and
Su-Jin Kim and
Dong Wook Kim and
Sungyul Lee Computational study of S$_N$2 reactions
promoted by crown ether: Contact ion
pair versus solvent-separated ion pair
mechanism . . . . . . . . . . . . . . . e25547:1--e25547:??
Chol Jun Kang Correlation of bond metallicity measures
to electronegativity for binary oxides e25548:1--e25548:??
Anonymous Cover Image, Volume 118, Issue 12 . . . e25652:1--e25652:??
Anonymous Issue Information . . . . . . . . . . . e25474:1--e25474:??
Dean M. Philipp and
Mark A. Watson and
Haoyu S. Yu and
Thomas B. Steinbrecher and
Art D. Bochevarov Quantum chemical $ p K_a $ prediction
for complex organic molecules . . . . . e25561:1--e25561:??
Stefano Battaglia and
Hai-Anh Le and
Gian Luigi Bendazzoli and
Noelia Faginas-Lago and
Thierry Leininger and
Stefano Evangelisti A theoretical study on cyclacenes:
Analytical tight-binding approach . . . e25569:1--e25569:??
Xiaowei Sheng and
Xian Xu and
Shizhong Huang On the validity of complete basis set
extrapolation formula optimized for the
equilibrium distance applied to the
potential energy surface for the
correlation energy of the helium dimer e25552:1--e25552:??
Gianfranco Ulian and
Giovanni Valdr\`e Equation of state of hexagonal
hydroxylapatite (P6$_3$) as obtained
from density functional theory
simulations . . . . . . . . . . . . . . e25553:1--e25553:??
Yulei Shi and
Wanrun Jiang and
Zhiyuan Zhang and
Danhui Li and
Huajie Song and
Zhigang Wang Hydrogen bonding cooperation in
glycine-(water)$_n$ clusters studied by
density functional theory calculations e25556:1--e25556:??
Henrik Levämäki and
Ágnes Nagy and
Iiro Vilja and
Kalevi Kokko and
Levente Vitos Kullback--Leibler and relative Fisher
information as descriptors of locality e25557:1--e25557:??
Iakov Polyak and
Michael J. Bearpark and
Michael A. Robb Application of the unitary group
approach to evaluate spin density for
configuration interaction calculations
in a basis of S$^2$ eigenfunctions . . . e25559:1--e25559:??
Raghunath Putikam and
Ming-Chang Lin A novel mechanism for the isomerization
of N$_2$ O$_4$ and its implication for
the reaction with H$_2$ O and acid rain
formation . . . . . . . . . . . . . . . e25560:1--e25560:??
Christina Graham and
Mónica Moral and
Luca Muccioli and
Yoann Olivier and
Ángel J. Pérez-Jiménez and
Juan-Carlos Sancho-García N-doped cycloparaphenylenes: Tuning
electronic properties for applications
in thermally activated delayed
fluorescence . . . . . . . . . . . . . . e25562:1--e25562:??
Milagros F. Morcillo and
José M. Alcaraz-Pelegrina and
Antonio Sarsa Ionization probability of the hydrogen
atom suddenly released from confinement e25563:1--e25563:??
Anonymous Cover Image, Volume 118, Issue 13 . . . e25668:1--e25668:??
Anonymous Issue Information . . . . . . . . . . . e25475:1--e25475:??
Karl Karu and
Maksim Misin and
Heigo Ers and
Jianwei Sun and
Vladislav Ivanistsev Performance of SCAN density functional
for a set of ionic liquid ion pairs . . e25582:1--e25582:??
Amr A. A. Attia and
Radu Silaghi-Dumitrescu Nickel-substituted iron-dependent
cysteine dioxygenase: Implications for
the dioxygenation activity of nickel
model compounds . . . . . . . . . . . . e25564:1--e25564:??
Ping Yang and
Tianlv Xu and
Roya Momen and
Alireza Azizi and
Steven R. Kirk and
Samantha Jenkins Fatigue and photochromism S$_1$ excited
state reactivity of diarylethenes from
QTAIM and the stress tensor . . . . . . e25565:1--e25565:??
Leopoldo Mejía and
Franklin Ferraro and
Edison Osorio and
Cacier Z. Hadad Activation and diffusion of ammonia
borane hydrogen on gold tetramers . . . e25567:1--e25567:??
Nail R. Khafizov and
Ravil Mukhametgaleev and
Timur I. Madzhidov and
Oleg N. Kadkin and
Igor S. Antipin Effect of core substituents on the
intramolecular exchange interaction in
N, N'-dioxy-2,6-diazaadamantane
biradical: DFT studies . . . . . . . . . e25568:1--e25568:??
Hui-Hui Jiang and
Hui-Min He and
Ying Li and
Di Wu and
Jia-Yuan Liu and
Hui Yang and
Wei-Ming Sun and
Rong-Lin Zhong and
Zhong-Jun Zhou and
Jian-Hua Hou and
Jia-Jun Wang and
Zhi-Ru Li Finding all-nonmetal
transition-metal-like superatom and its
magnetic building block . . . . . . . . e25570:1--e25570:??
Mariano Rodriguez-Bautista and
Rubicelia Vargas and
Norberto Aquino and
Jorge Garza Electron-density delocalization in
many-electron atoms confined by
penetrable walls: a Hartree--Fock study e25571:1--e25571:??
Daniel Kidd and
Bailey Pearson and
Cody Covington and
Kálmán Varga Accelerated pseudospectral basis in
density functional calculations . . . . e25573:1--e25573:??
Athanasios G. Arvanitidis and
Kie Zen Lim and
Remco W. A. Havenith and
Arnout Ceulemans Valence bonds in elongated boron
clusters . . . . . . . . . . . . . . . . e25575:1--e25575:??
Cong Xi and
Le Yang and
Chang Liu and
Peng You and
Lanlan Li and
Peng Jin Lanthanide metals in the boron cages:
Computational prediction of $M$ @B$_n$
($M$ = Eu, Gd; n = 38, 40) . . . . . . . e25576:1--e25576:??
Anonymous Cover Image, Volume 118, Issue 14 . . . e25701:1--e25701:??
Anonymous Issue Information . . . . . . . . . . . e25476:1--e25476:??
Mateusz Z. Brela and
Marek J. Wójcik and
Marek Boczar and
Erika Onishi and
Harumi Sato and
Takahito Nakajima and
Yukihiro Ozaki Study of hydrogen bond dynamics in Nylon
6 crystals using IR spectroscopy and
molecular dynamics focusing on the
differences between $ \alpha $ and $
\gamma $ crystal forms . . . . . . . . . e25595:1--e25595:??
Sayantan Dutta and
Amar N. Sil and
Jayanta K. Saha and
Tapan K. Mukherjee Ritz variational method for the
high-lying nonautoionizing doubly
excited $^{1, 3}$F$^e$ states of
two-electron atoms . . . . . . . . . . . e25577:1--e25577:??
Pooja Sahu and
Sk. Musharaf Ali Dispersion corrected interaction of
polar and nonpolar fluids confined
within carbon nanotubes: Density
functional theoretical analysis using
Grimme's D3 scheme . . . . . . . . . . . e25578:1--e25578:??
Fernando Aguilar-Galindo and
Pilar Ocón and
José Manuel L. Poyato Exploring the catalytic efficiency of
$X$-doped ($X$ = B, N, P) graphene in
oxygen reduction reaction: Influence of
solvent and border effects . . . . . . . e25579:1--e25579:??
Miroslav Melicher\vc\'ìk and
Denisa Suchá and
Pavel Neogrády and
Michal Pito\vnák Off-center Gaussian functions:
Applications toward larger basis sets,
post-second-order correlation treatment,
and truncated virtual orbital space in
investigations of noncovalent
interactions . . . . . . . . . . . . . . e25580:1--e25580:??
Yan Li and
Ruixue Tian and
Changhai Liang Mechanistic study on gold(I)-catalyzed
crosscoupling of diazo compounds: a DFT
study . . . . . . . . . . . . . . . . . e25581:1--e25581:??
Sourab Sinha and
Abhijeet Raj Reaction mechanism and modeling study
for the oxidation by SO$_2$ of
$o$-xylene and $p$-xylene in Claus
process . . . . . . . . . . . . . . . . e25583:1--e25583:??
R. A. Rojas and
N. Aquino and
A. Flores-Riveros Fine structure in the hydrogen atom
boxed in a spherical impenetrable cavity e25584:1--e25584:??
Régis T. Santiago and
Roberto L. A. Haiduke Relativistic effects on inversion
barriers of pyramidal group 15 hydrides e25585:1--e25585:??
Diego R. Alcoba and
Ofelia B. Oña and
Alicia Torre and
Luis Lain and
William Tiznado An orbital localization criterion based
on the topological analysis of the
electron localization function at
correlated level . . . . . . . . . . . . e25588:1--e25588:??
Gabriel Valencia-Ortega and
Luis-Antonio Arias-Hernandez Thermodynamic properties of diatomic
molecule systems under
SO(2,1)-anharmonic Eckart potential . . e25589:1--e25589:??
Yongseon Kim Water adsorption on the surface of Ni-
and Co-based layer-structured cathode
materials for lithium-ion batteries . . e25591:1--e25591:??
Manas Ghara and
Pratim K. Chattaraj Fixation of nitrous oxide (N$_2$ O) by
1, 4, 2, 5-diazadiborinine: a DFT study e25593:1--e25593:??
Achintya Kumar Dutta and
Nayana Vaval and
Sourav Pal Lower scaling approximation to
EOM--CCSD: a critical assessment of the
ionization problem . . . . . . . . . . . e25594:1--e25594:??
Neetik Mukherjee and
Amlan K. Roy Information-entropic measures in free
and confined hydrogen atom . . . . . . . e25596:1--e25596:??
Reet Chandra and
Bibhas Dutta and
Jayanta K. Saha and
Sukhamoy Bhattacharyya and
Tapan K. Mukherjee Explicitly correlated variational
estimates of the energy levels of
negative hydrogen ion under spatial
confinement . . . . . . . . . . . . . . e25597:1--e25597:??
Ambrish Kumar Srivastava Single- and double-electron reductions
of CO$_2$ by using superalkalis: an ab
initio study . . . . . . . . . . . . . . e25598:1--e25598:??
Farzaneh Sarrami and
Felix A. Mackenzie-Rae and
Amir Karton A computational investigation of the
sulphuric acid-catalysed 1,4-hydrogen
transfer in higher Criegee intermediates e25599:1--e25599:??
Andrey A. Astakhov and
Vladimir G. Tsirelson Spatially resolved characterization of
electron localization and delocalization
in molecules: Extending the Kohn--Resta
approach . . . . . . . . . . . . . . . . e25600:1--e25600:??
Eduardo V. Ludeña and
Edison X. Salazar and
Mauricio H. Cornejo and
Darío E. Arroyo and
Valentin V. Karasiev The Liu--Parr power series expansion of
the Pauli kinetic energy functional with
the incorporation of shell-inducing
traits: Atoms . . . . . . . . . . . . . e25601:1--e25601:??
Anonymous Cover Image, Volume 118, Issue 15 . . . e25702:1--e25702:??
Anonymous Issue Information . . . . . . . . . . . e25477:1--e25477:??
Ramon Carbó-Dorca Toward a universal quantum QSPR operator e25602:1--e25602:??
Khidhir Alhameedi and
Björn Bohman and
Amir Karton and
Dylan Jayatilaka Predicting the primary fragments in mass
spectrometry using ab initio Roby--Gould
bond indices . . . . . . . . . . . . . . e25603:1--e25603:??
Eoghan L. Gormley and
Robert F. Berger Binding maps for the study and
prediction of bimetallic catalyst
surface reactions: the case of methanol
oxidation . . . . . . . . . . . . . . . e25606:1--e25606:??
Glaucio R. Nagurniak and
Giovanni F. Caramori and
Alvaro Muñoz-Castro and
Renato L. T. Parreira and
Éder H. da Silva The ability of Ex$^2$Box$^{4+}$ to
interact with guests containing $ \pi
$-electron-rich and $ \pi
$-electron-poor moieties . . . . . . . . e25607:1--e25607:??
Puspitapallab Chaudhuri and
Sylvio Canuto and
Patricio F. Provasi NMR spin-spin coupling constants in
hydrogen-bonded glycine clusters . . . . e25608:1--e25608:??
Mark V. Gordeychuk and
Konstantin P. Katin and
Konstantin S. Grishakov and
Mikhail M. Maslov Silicon buckyballs versus prismanes:
Influence of spatial confinement on the
structural properties and optical
spectra of the Si$_{18}$ H$_{12}$ and
Si$_{19}$ H$_{12}$ clusters . . . . . . e25609:1--e25609:??
Dong-Xia Zhao and
Jian Zhao and
Zun-Wei Zhu and
Chao Zhang and
Zhong-Zhi Yang A model of atoms in molecules based on
potential acting on one electron in a
molecule: I. Partition and atomic
charges obtained from ab initio
calculations . . . . . . . . . . . . . . e25610:1--e25610:??
Juan M. Randazzo and
Antonio Aguilar-Navarro Three-body molecular states of the
LiH$_2^+$ system in the
Born--Oppenheimer approximation . . . . e25611:1--e25611:??
Lorentz Jäntschi and
Sorana D. Bolboaca Conformational study of C$_{24}$ cyclic
polyyne clusters . . . . . . . . . . . . e25614:1--e25614:??
Yang Ge and
Yunxiang Lu and
Zhijian Xu and
Honglai Liu Controlling the spin state of
diphenylcarbene via halogen bonding: a
theoretical study . . . . . . . . . . . e25616:1--e25616:??
Pawel \'Sliwa and
Rafal Kurczab and
Andrzej J. Bojarski ONIOM and FMO-EDA study of metabotropic
glutamate receptor 1: Quantum insights
into the allosteric binding site . . . . e25617:1--e25617:??
Panwang Zhou and
Li Zhao Accurate description of excited state
intramolecular proton transfer that
involves zwitterionic state using
optimally tuned range-separated
time-dependent density functional theory e25618:1--e25618:??
Na Hou and
Yuan-Yuan Wu and
Bing-Qiang Wang and
Hai-Shun Wu Investigation on the electronic
structures and nonlinear optical
properties of alkali metal atom doped
all- cis
1,2,3,4,5,6-hexafluorocyclohexane . . . e25619:1--e25619:??
Cecilia N. Isonguyo and
Kayode J. Oyewumi and
Opeyemi S. Oyun Quantum information-theoretic measures
for the static screened Coulomb
potential . . . . . . . . . . . . . . . e25620:1--e25620:??
Arpita Varadwaj and
Pradeep R. Varadwaj and
Koichi Yamashita Halogen in materials design:
Fluoroammonium lead triiodide
(FNH$_3$PbI$_3$) perovskite as a newly
discovered dynamical bandgap
semiconductor in $3$D . . . . . . . . . e25621:1--e25621:??
Nilesh Ingale and
Ravinder Konda and
Ajay Chaudhari Organolithium complex as a gas sensing
material for oxides from ab initio
calculations and molecular dynamics
simulations . . . . . . . . . . . . . . e25623:1--e25623:??
Holger Kruse and
Jirí Sponer Highly accurate equilibrium structure of
the C2h symmetric N1-to-O2
hydrogen-bonded uracil-dimer . . . . . . e25624:1--e25624:??
Hao Xu and
Yanyan Zhu and
Peng Guo and
Chunmei Liu and
Jiankai Shan and
Mingsheng Tang Mechanisms of phosphine-catalyzed $[4 +
3]$ annulation of allenoates with C,
N-cyclic azomethine imines: a DFT
investigation . . . . . . . . . . . . . e25626:1--e25626:??
Lili Cao and
Ulf Ryde Influence of the protein and DFT method
on the broken-symmetry and spin states
in nitrogenase . . . . . . . . . . . . . e25627:1--e25627:??
R. A. Rojas and
N. Aquino and
A. Flores-Riveros Erratum: Fine structure in the hydrogen
atom boxed in a spherical impenetrable
cavity . . . . . . . . . . . . . . . . .
Anonymous Cover Image, Volume 118, Issue 16 . . . e25790:1--e25790:??
Anonymous Cover Image, Volume 118, Issue 16 . . . e25803:1--e25803:??
Anonymous Issue Information . . . . . . . . . . . e25478:1--e25478:??
Shant Shahbazian Revisiting the foundations of the
quantum theory of atoms in molecules:
Some open problems . . . . . . . . . . . e25637:1--e25637:??
Sunghwan Choi and
Woo Youn Kim and
Min Sun Yeom and
Hoon Ryu On the achievement of high fidelity and
scalability for large-scale
diagonalizations in grid-based DFT
simulations . . . . . . . . . . . . . . e25622:1--e25622:??
Pawel Rejmak and
Jerzy Datka and
Ewa Broclawik Fine speciation of active sites in
zeolites by a CO probe: Dynamics and IR
frequencies . . . . . . . . . . . . . . e25625:1--e25625:??
Dusan P. Malenov and
Michael B. Hall and
Snezana D. Zari\'c Influence of metal ion on chelate-aryl
stacking interactions . . . . . . . . . e25629:1--e25629:??
Hsiu-Yao Cheng and
Cheng-Jung Lin Shape and core-excited resonances of
thionucleobases . . . . . . . . . . . . e25634:1--e25634:??
Marián Gall and
Lukás Bucinský and
Stanislav Komorovsky General build up of $ K_+ $ basis and $
K_+^2 $ matrix in the diagonalization
approach. Determination of Kramers
configuration state functions . . . . . e25638:1--e25638:??
Chandan Kumar and
Heike Fliegl and
Frank Jensen and
Andrew M. Teale and
Simen Reine and
Thomas Kjærgaard Accelerating Kohn--Sham response theory
using density fitting and the
auxiliary-density-matrix method . . . . e25639:1--e25639:??
Masao Hayami and
Junji Seino and
Hiromi Nakai Derivative of electron repulsion
integral using accompanying coordinate
expansion and transferred recurrence
relation method for long contraction and
high angular momentum . . . . . . . . . e25640:1--e25640:??
Giovanni Ghigo and
Andrea Maranzana and
Glauco Tonachini Mechanistic dichotomy in the gas-phase
addition of NO$_3$ to polycyclic
aromatic hydrocarbons: Theoretical study e25641:1--e25641:??
Zhenhua Li and
Kan Zhang and
Weihan Wang and
Baowei Wang and
Xinbin Ma DFT study into the reaction mechanism of
CO methanation over pure MoS$_2$ . . . . e25643:1--e25643:??
Palanisamy Deepa and
B. Vijaya Pandiyan and
Ponmalai Kolandaivel Does the presence of water clusters
induce the binding affinity of CK2
halogen ligands?: a quantum chemical
perspective study . . . . . . . . . . . e25644:1--e25644:??
Mehdi D. Esrafili Single Si atom supported on defective
boron nitride nanosheet as a promising
metal-free catalyst for N$_2$ O
reduction by CO or SO$_2$ molecule: a
computational study . . . . . . . . . . e25646:1--e25646:??
Wen-Juan Zhao and
Ai-Hua Cao and
Jian-Lei Tian and
Li-Hua Gan Structural connectivity and formation
mechanism of monometallic cluster
fullerenes YCN@C$_n$ ( n = 68-84) . . . e25647:1--e25647:??
Josefredo R. Pliego, Jr. Mechanism of nucleophilic fluorination
promoted by
bis-tert-alcohol-functionalized
crown-$6$-calix[4]arene . . . . . . . . e25648:1--e25648:??
Shimin Shan and
Shuang Yin and
Yi Lian and
Haifeng Xu and
Bing Yan Accurate spectroscopic constants of the
lowest three electronic states in
halonitrenes with multireference
configuration interaction . . . . . . . e25649:1--e25649:??
Apostolos Kalemos The nature of the chemical bond in
borazine (B$_3$N$_3$H$_6$), boroxine
(B$_3$O$_3$H$_3$), carborazine
(B$_2$N$_2$C$_2$H$_6$), and related
species . . . . . . . . . . . . . . . . e25650:1--e25650:??
Bapan Saha and
Pradip Kr. Bhattacharyya B-H$_b$ $ \leftarrow $ :$X$ ($X$ = N, O,
P, S, F, Cl, Br) interactions: a density
functional study . . . . . . . . . . . . e25654:1--e25654:??
Giuseppe Sciortino and
Norbert Lihi and
Tamás Czine and
Jean-Didier Maréchal and
Agustí Lledós and
Eugenio Garribba Accurate prediction of vertical
electronic transitions of Ni(II)
coordination compounds via time
dependent density functional theory . . e25655:1--e25655:??
Aihua Gao and
Meishan Wang The keto $ \to $ enol photoisomerization
of $N$-salicilydenemethylfurylamine:
Nonadiabatic ab initio dynamics
simulation . . . . . . . . . . . . . . . e25656:1--e25656:??
Tianlv Xu and
Lingling Wang and
Yang Ping and
Tanja van Mourik and
Herbert Früchtl and
Steven R. Kirk and
Samantha Jenkins Quinone-based switches for candidate
building blocks of molecular junctions
with QTAIM and the stress tensor . . . . e25676:1--e25676:??
Anonymous Cover Image, Volume 118, Issue 17 . . . e25804:1--e25804:??
Anonymous Issue Information . . . . . . . . . . . e25479:1--e25479:??
Nguyen Ngoc Ha and
Le Minh Cam and
Nguyen Thi Thu Ha and
Zhong-Tao Jiang and
Mohanad El-Harbawi and
Chun-Yang Yin Integrated QMMM and Monte Carlo methods
for analysis of adsorptive interactions
between goethite cluster, carbon
nanotubes, and arsenate . . . . . . . . e25653:1--e25653:??
Milan Randi\'c and
Alexandru T. Balaban Local aromaticity and aromatic sextet
theory beyond Clar . . . . . . . . . . . e25657:1--e25657:??
Patrick Chaquin and
Franck Fuster and
François Volatron Bonding\slash antibonding character of
``lone pair'' molecular orbitals from
their energy derivatives; consequences
for experimental data . . . . . . . . . e25658:1--e25658:??
Boris Furtula and
Kinkar Ch. Das and
Ivan Gutman Comparative analysis of symmetric
division deg index as potentially useful
molecular descriptor . . . . . . . . . . e25659:1--e25659:??
Hui-Li Xu and
Jian-Bo Cheng and
Hai-Bei Li and
Xin Yang and
Qing-Zhong Li Tetrel bonds between PhSiF$_3$
/Ph$T$H$_3$ ($T$ = Si, Ge, Sn) and H$_3
$$Z$ O ($Z$ = N, P, A s) : a
pentacoordinate silicon (I V) complex e25660:1--e25660:??
Filipe Teixeira and
André Melo and
M. Natália D. S. Cordeiro Exploring rare chemical phenomena using
fractional nuclear charges: the cis-
effect in N$_2$ F$_2$ . . . . . . . . . e25662:1--e25662:??
Gustavo Mondragón-Solórzano and
Joaquín Barroso-Flores Spectroscopical UV--Vis implications of
an intramolecular $ \eta^2$-Mg
coordination in bacteriochlorophyll-a
from the Fenna--Matthews=-Olson complex e25663:1--e25663:??
Diego Cortés-Arriagada and
Paulina Dreyse and
Felipe Salas and
Iván González Insights into the luminescent properties
of anionic cyclometalated iridium(III)
complexes with ligands derived from
natural products . . . . . . . . . . . . e25664:1--e25664:??
Marta Choluj and
Justyna Kozlowska and
Wojciech Bartkowiak Benchmarking DFT methods on linear and
nonlinear electric properties of
spatially confined molecules . . . . . . e25666:1--e25666:??
Pulak Naskar and
Srijeeta Talukder and
Pinaki Chaudhury and
Subhasree Ghosh The effect of stochastic barrier
fluctuation on semiclassical
transmission probability and Shannon
entropy of a symmetric double well
potential . . . . . . . . . . . . . . . e25667:1--e25667:??
Juan Carlos Bolívar and
Nicolas A. Cordero and
Ágnes Nagy and
Elvira Romera Fidelity as a marker of topological
phase transitions in 2D Dirac materials e25674:1--e25674:??
Praveen Mitikiri and
Gourhari Jana and
Shamik Sural and
Pratim K. Chattaraj A machine learning technique toward
generating minimum energy structures of
small boron clusters . . . . . . . . . . e25672:1--e25672:??
Anonymous Cover Image, Volume 118, Issue 18 . . . e25805:1--e25805:??
Anonymous Cover Image, Volume 118, Issue 18 . . . e25810:1--e25810:??
Anonymous Issue Information . . . . . . . . . . . e25480:1--e25480:??
Jiang-yu Bian and
Yang Zhang and
Ying-fei Chang The negative differential resistance
mechanism of a molecular device based on
double-cage fluorinated fullerene
C$_{20}$ F$_{18}$ (NH)$_2$ C$_{20}$
F$_{18}$: a theoretical study . . . . . e25630:1--e25630:??
Isuru R. Ariyarathna and
Evangelos Miliordos Dative bonds versus electron solvation
in tri-coordinated beryllium complexes:
Be(C$X$)$_3$ [$X$ = O, S, Se, Te, Po]
and Be(PH$_3$)$_3$ versus Be(NH$_3$)$_3$ e25673:1--e25673:??
Shinichi Yamabe and
Shoko Yamazaki The tautomerization and ring closure in
the Claisen rearrangement: a DFT study e25677:1--e25677:??
Nidhi Sinha and
Suvam Singh and
Bobby Antony Theoretical study of positron scattering
by group 14 tetra hydrides: a quantum
mechanical approach . . . . . . . . . . e25679:1--e25679:??
Leila Mejrissi and
Héla Habli and
Brahim Oujia and
Florent Xavier Gadéa Charge transfer ionic character
illustration for strontium hydride ion
through a diabatic investigation . . . . e25680:1--e25680:??
Qiangqiang Meng and
Lele Fan and
Lei Zhu and
Ning Xu and
Qinfang Zhang Electronic and optical properties of $
\alpha $-MoO$_3$ /TiO$_2$
heterostructures: a DFT study . . . . . e25681:1--e25681:??
Fengying Zhang and
Qi Luo and
Xiufang Song and
Xinyu Song and
Yuxiang Bu Intriguing diaza effects on magnetic
coupling characteristics in diaza-benzo[
k ]tetraphene-bridged nitroxide
diradicals . . . . . . . . . . . . . . . e25693:1--e25693:??
James R. Asher An animated visualization of orbital
angular momentum and spin-orbit coupling e25683:1--e25683:??
Yong Zhang and
Jiemin Wang and
Wentao Li New global potential energy surface of
the MgH$_2$ system and dynamics studies
of the reaction H + MgH $\to$ Mg + H$_2$ e25687:1--e25687:??
Nadezhda M. Vitkovskaya and
Vladimir B. Orel and
Vladimir B. Kobychev and
Elena Yu. Schmidt and
Boris A. Trofimov Two classes of
heterocycles-6,8-dioxabicyclo[3.2.1]octanes and cyclopentenols from the same reagents: a quantum-chemical comparison of mechanism e25689:1--e25689:??
Chuanxiang Ye and
Bin Wang and
Can Ren and
Teng Zhang and
Yang Gao and
Junmin Zhang and
Tingchao He Chiral thiophene derivatives with
optimal two-photon absorption in
near-infrared window I and II . . . . . e25690:1--e25690:??
Ol'ha O. Brovarets' and
Kostiantyn S. Tsiupa and
Dmytro M. Hovorun Unexpected A$ \cdot $T(WC)$<$-$>$A$ \cdot
$T(rWC)\slash A$ \cdot $T(rH) and A$
\cdot $T(H)$<$-$>$A$ \cdot $T(rH)\slash A$
\cdot $T(rWC) conformational transitions
between the classical A$ \cdot $T DNA
base pairs: a QM/QTAIM comprehensive
study . . . . . . . . . . . . . . . . . e25674:1--e25674:??
Anonymous Cover Image, Volume 118, Issue 19 . . . e25815:1--e25815:??
Anonymous Issue Information . . . . . . . . . . . e25481:1--e25481:??
Dariusz W. Szczepanik A simple alternative to the pseudo-$ \pi
$ method . . . . . . . . . . . . . . . . e25696:1--e25696:??
Alvaro Muñoz-Castro Fulfilling the $ 2 (N + 1)^2 $ Hirsch
rule in smaller hollow fullerenes.
Evaluation of long-range magnetic
behavior and NMR patterns of C$_{28}$,
C$_{28}^{4-}$, C$_{24}$ N$_4$, and
C$_{28}$H$_4$ . . . . . . . . . . . . . e25645:1--e25645:??
Shaonan Dong and
Wenjing Shi and
Jing Zhang and
Shuping Bi Density functional theory studies on the
external OH$^-$-induced barrierless
proton dissociation mechanism for the
forced hydrolysis reaction of Al$^{3+}$
(aq) . . . . . . . . . . . . . . . . . . e25682:1--e25682:??
Faiz Ur Rahman and
Rundong Zhao and
Yanoar Pribadi Sarwono and
Rui-Qin Zhang A scheme of numerical solution for
three-dimensional isoelectronic series
of hydrogen atom using one-dimensional
basis functions . . . . . . . . . . . . e25694:1--e25694:??
Mihai Surducan and
Adrian M. V. Brânzanic and
Radu Silaghi-Dumitrescu Heme Fe\singlebond SO$^{2-}$
intermediates in sulfite reduction:
Contrasts with Fe\singlebond OO$^{2-}$
species from oxygen-oxygen bond
activating systems . . . . . . . . . . . e25697:1--e25697:??
Wei Jie Huang and
Alireza Azizi and
Tianlv Xu and
Steven R. Kirk and
Samantha Jenkins A vector-based representation of the
chemical bond for the normal modes of
benzene . . . . . . . . . . . . . . . . e25698:1--e25698:??
Diego Cortés-Arriagada and
Daniela E. Ortega Effects on the aromatic character of
DNA\slash RNA nucleobases due to its
adsorption onto graphene . . . . . . . . e25699:1--e25699:??
Aashka S. Bhandari and
Walid M. I. Hassan and
Nessreen Al-Hashimi and
Mohamed F. Shibl and
Sunil R. Patil and
Amit Verma Role of doping and sheet size in
tailoring optoelectronic properties of
germanene: a TDDFT study . . . . . . . . e25700:1--e25700:??
Shamneet Dhillon and
Allan L. L. East Challenges in predicting $ \Delta_{rxn}
$G in solution: Hydronium, hydroxide,
and water autoionization . . . . . . . . e25703:1--e25703:??
Ya Wang and
Yang Liu and
Xiaonan Zheng Pseudo Jahn--Teller origin tracking for
symmetry breaking in halogenabenzene:
How can a bird fly? . . . . . . . . . . e25704:1--e25704:??
Anonymous Cover Image, Volume 118, Issue 20 . . . e25828:1--e25828:??
Anonymous Issue Information . . . . . . . . . . . e25482:1--e25482:??
Nicolás Ramos-Berdullas and
Sara Gil-Guerrero and
Marcos Mandado Transmission channels in the
time--energy uncertainty relation
approach to molecular conductance:
Symmetry rules for the electron
transport in molecules . . . . . . . . . e25651:1--e25651:??
Javier Oller and
Patricia Pérez and
Paul W. Ayers and
Esteban Vöhringer-Martinez Global and local reactivity descriptors
based on quadratic and linear energy
models for $ \alpha $, $ \beta
$-unsaturated organic compounds . . . . e25706:1--e25706:??
Alireza Azizi and
Roya Momen and
Alejandro Morales-Bayuelo and
Tianlv Xu and
Steven R. Kirk and
Samantha Jenkins A vector-based representation of the
chemical bond for predicting competitive
and noncompetitive torquoselectivity of
thermal ring-opening reactions . . . . . e25707:1--e25707:??
Abhisek Ghosal and
Tanmay Mandal and
Amlan K. Roy Density functional electric response
properties of molecules in Cartesian
grid . . . . . . . . . . . . . . . . . . e25708:1--e25708:??
Xiuli Xia and
Yuanzhi Shao Quantum mechanical studies of full-shell
noble metal nanoclusters in water . . . e25709:1--e25709:??
Jacek Jakowski and
Jingsong Huang and
Bobby G. Sumpter and
Sophya Garashchuk Theoretical assessment of the nuclear
quantum effects on polymer crystallinity
via perturbation theory and dynamics . . e25712:1--e25712:??
Francisco de Santiago and
Álvaro Miranda and
Alejandro Trejo and
Fernando Salazar and
Eliel Carvajal and
Miguel Cruz-Irisson and
Luis A. Pérez Quantum confinement effects on the
harmful-gas-sensing properties of
silicon nanowires . . . . . . . . . . . e25713:1--e25713:??
Luis Alberto Hernández-Hernández and
Ruiqin Yi and
Henderson James Cleaves II and
Miguel Fuentes-Cabrera and
Bobby G. Sumpter and
Arturo Hernández-Hernández and
Eduardo Rangel and
Emmanuel Vallejo Theoretical and experimental evidence of
conformational transformation in
stereoisomers of nucleoside analogues e25714:1--e25714:??
Yuriy Hizhnyi and
Sergii Nedilko and
Viktor Borysiuk and
Andrii Shyichuk Removal of oxoanions of $ M^{VI} $ ($
M^{VI} $ = Cr, Mo, W) metals by carbon
nanostructures: Insights into mechanisms
from DFT calculations . . . . . . . . . e25715:1--e25715:??
Irmgard Frank and
Peter Kraus The tardy dance of molecular orbitals e25718:1--e25718:??
Anonymous Cover Image, Volume 118, Issue 21 . . . e25829:1--e25829:??
Anonymous Issue Information . . . . . . . . . . . e25483:1--e25483:??
Yun-Fang Yang and
Yuanbin She Computational exploration of
Pd-catalyzed C-H bond activation
reactions . . . . . . . . . . . . . . . e25723:1--e25723:??
Igor M. Oliveira and
Marcos A. Castro and
Salviano A. Leão and
Tertius L. Fonseca and
Renato B. Pontes Li$_4$ C$_4$ H$_2$ N$_2$: a molecule
with large hyperpolarizabilities and
electride characteristic . . . . . . . . e25661:1--e25661:??
Pedro de Sena Murteira Pinheiro and
Daniel Alencar Rodrigues and
Carlos Mauricio R. Sant'Anna and
Carlos Alberto Manssour Fraga Modeling zinc-oxygen coordination in
histone deacetylase: a comparison of
semiempirical methods performance . . . e25720:1--e25720:??
Emanuele Breuza and
Giuseppe Antinucci and
Peter H. M. Budzelaar and
Vincenzo Busico and
Andrea Correa and
Christian Ehm MgCl$_2$-supported Ziegler--Natta
catalysts: a DFT-D `flexible-cluster'
approach. TiCl$_4$ and probe donor
adducts . . . . . . . . . . . . . . . . e25721:1--e25721:??
Flemming Jòrgensen Geometry of the canonical Van Vleck
transformation part II: Further
developments and numerical treatment . . e25724:1--e25724:??
Neetik Mukherjee and
Amlan K. Roy Fisher information in confined isotropic
harmonic oscillator . . . . . . . . . . e25727:1--e25727:??
Celina Sikorska Mg$_3$ F$_7$: a superhalogen with
potential for new nanomaterials design e25728:1--e25728:??
Yan Li and
Wenwen Fu and
Ruixue Tian and
Changhai Liang Mechanisms and stereoselectivities of
phosphine-catalyzed $ (3 + 3) $
cycloaddition reaction between
azomethine imine and ynone: a
computational study . . . . . . . . . . e25729:1--e25729:??
Younes Valadbeigi and
Robert Vianello Superacidity of \singlebond P(OH)$_3$
and \singlebond SO(OH)$_2$ derivatives
of cyclopentadiene and
vinylcyclopentadiene in the gas phase: a
computational DFT analysis . . . . . . . e25754:1--e25754:??
Mihkel Ugandi and
Ignacio Fdez. Galván and
Per-Olof Widmark and
Roland Lindh Uncontracted basis sets for ab initio
calculations of muonic atoms and
molecules . . . . . . . . . . . . . . . e25755:1--e25755:??
Anonymous Cover Image, Volume 118, Issue 22 . . . e25830:1--e25830:??
Anonymous Issue Information . . . . . . . . . . . e25484:1--e25484:??
Jing Xu and
Xiyue Cheng and
Shuiquan Deng The high reactive site and the unusually
short Sc\singlebond C bond of the
scandium phosphinoalkylidene complex, an
explanation from first-principles
calculation . . . . . . . . . . . . . . e25691:1--e25691:??
Chong Wang and
Chen Guo Computational study on the interaction
of nucleobases with boron-rich boron
nitride nanotubes . . . . . . . . . . . e25757:1--e25757:??
Mohammad Goli and
Seifollah Jalili How intrinsic nuclear nonadiabaticity
affects molecular structure, electronic
density, and conformational stability:
Insights from the multicomponent DFT
calculations of Mu/H isotopologues . . . e25758:1--e25758:??
Rinat R. Aysin and
Larissa A. Leites and
Sergey S. Bukalov Aromaticity of some carbenes and their
heavier analogs in light of
gauge-including magnetically induced
current approach as a new magnetic
criterium . . . . . . . . . . . . . . . e25759:1--e25759:??
Magnus W. D. Hanson-Heine Uncontracted core Pople basis sets in
vibrational frequency calculations . . . e25761:1--e25761:??
Luana-Flavia Radu and
Amr A. A. Attia and
Alexandru Lupan and
R. Bruce King Binuclear pentalene titanium carbonyls:
Comparison with related
cyclopentadienyltitanium carbonyls . . . e25762:1--e25762:??
Hua Wu and
Hui Wang and
Zihan Guo and
Junqing Wen Hydrogen migration in Coulomb explosion
of cyclohexane to C$_2$ H$_4^+$ and
C$_4$ H$_8^+$: Theoretical and
experimental studies . . . . . . . . . . e25764:1--e25764:??
Minmin Xing and
Ling Guo and
Zijun Hao Theoretical study of the single noble
metal stabilized on metal oxide clusters
catalyze the water-gas shift reaction e25767:1--e25767:??
Wei Jie Huang and
Roya Momen and
Alireza Azizi and
Tianlv Xu and
Steven R. Kirk and
Michael Filatov and
Samantha Jenkins Next-generation quantum theory of atoms
in molecules for the ground and excited
states of fulvene . . . . . . . . . . . e25768:1--e25768:??
Oscar Baseggio and
Martina De Vetta and
Giovanna Fronzoni and
Daniele Toffoli and
Mauro Stener and
Luca Sementa and
Alessandro Fortunelli Time-dependent density-functional study
of the photoabsorption spectrum of
Au$_25$ (SC$_2$H$_4$C$_6$H$_5$)$_18$
anion: Validation of the computational
protocol . . . . . . . . . . . . . . . . e25769:1--e25769:??
Anonymous Cover Image, Volume 118, Issue 23 . . . e25832:1--e25832:??
Anonymous Issue Information . . . . . . . . . . . e25485:1--e25485:??
Maciej Witwicki Density functional theory and ab initio
studies on hyperfine coupling constants
of phosphinyl radicals . . . . . . . . . e25779:1--e25779:??
Mojtaba Alipour and
Zeinab Badooei Information theoretic approach provides
a reliable description for kinetic
component of correlation energy density
functional . . . . . . . . . . . . . . . e25791:1--e25791:??
Andréi Zaitsevskii and
Ephraim Eliav Padé extrapolated effective Hamiltonians
in the Fock space relativistic coupled
cluster method . . . . . . . . . . . . . e25772:1--e25772:??
Leonardo A. De Souza and
Malucia M. Soeiro and
Wagner B. De Almeida A DFT study of molecular structure
and$^1$ H NMR, IR, and UV-Vis spectrum
of Zn(II)-kaempferol complexes: a
metal-flavonoid complex showing enhanced
anticancer activity . . . . . . . . . . e25773:1--e25773:??
Chang-Yuan Chen and
Yuan You and
Fa-Lin Lu and
Dong-Sheng Sun and
Shi-Hai Dong Study of spin-orbit interaction for the
Makarov potential . . . . . . . . . . . e25774:1--e25774:??
Wolfgang Quapp and
Josep Maria Bofill and
Jordi Ribas-Ariño Toward a theory of mechanochemistry:
Simple models from the very beginnings e25775:1--e25775:??
Alejandro Morales-Bayuelo and
Jesús Sánchez-Márquez and
Gourhari Jana and
Pratim Kumar Chattaraj Analyzing torquoselectivity in a series
of unusual ring-opening reactions
through bond reactivity indices and the
adaptive natural density partitioning
method . . . . . . . . . . . . . . . . . e25778:1--e25778:??
Panwang Zhou Why the lowest electronic excitations of
rhodamines are overestimated by
time-dependent density functional theory e25780:1--e25780:??
Anonymous Cover Image, Volume 118, Issue 24 . . . e25833:1--e25833:??
Anonymous Issue Information . . . . . . . . . . . e25486:1--e25486:??
Antonio J. Garzón-Ramírez and
José G. López and
Carlos A. Arango Bond selective dissociation of the BrHBr
transition state complex using linear
chirp laser pulses . . . . . . . . . . . e25784:1--e25784:??
Grzegorz Mierzwa and
Agnieszka J. Gordon and
Slawomir Berski The electronic structure of molecules
with the B\singlebond F and B\singlebond
Cl bond in light of the topological
analysis of electron localization
function: Possibility of multiple bonds? e25781:1--e25781:??
Jie Pan and
Fei Wang and
Yi-Qi Pan and
Yu-Zhong Xie and
Guang-Yan Sun and
Guang-De Jin The reason why a kind of
diketopyrrolopyrrole-analogue can act as
acceptors: Theoretical study and
characterization . . . . . . . . . . . . e25782:1--e25782:??
Jordan Goss and
Tim Wilson and
Amanda Morgenstern and
Mark Eberhart Charge density analysis attending bond
torsion: a bond bundle case study . . . e25783:1--e25783:??
Shusil Bhusal and
Tunna Baruah and
Yoh Yamamoto and
Rajendra R. Zope Electronic structure calculation of
vanadium-and scandium-based endohedral
fullerenes VSc$_2$N@C$_{2n}$ ($ 2 n$ =
70, 76, 78, 80) . . . . . . . . . . . . e25785:1--e25785:??
Ying He and
Huali Zhao and
Wenji Wang Photodissociation of phenol in the
adiabatic representation: Tunneling,
motions of phenyl ring, and kinetic
isotope effects . . . . . . . . . . . . e25786:1--e25786:??
Yingui Pan and
Jianping Li Kirchhoff index, multiplicative
degree-Kirchhoff index and spanning
trees of the linear crossed hexagonal
chains . . . . . . . . . . . . . . . . . e25787:1--e25787:??
Nannan Liu and
Jian Wang Odd aromatic Si$_4$ ring stabilized by
V\singlebond V bond passing through it:
May $ \pi $-bonding form without $
\sigma $-bonding as precondition? . . . e25788:1--e25788:??
Tamara Husch and
Alain C. Vaucher and
Markus Reiher Semiempirical molecular orbital models
based on the neglect of diatomic
differential overlap approximation . . . e25799:1--e25799:??
Anonymous Cover Image, Volume 119, Issue 1 . . . . e25840:1--e25840:??
Anonymous Cover Image, Volume 119, Issue 1 . . . . e25841:1--e25841:??
Anonymous Cover Image, Volume 119, Issue 1 . . . . e25842:1--e25842:??
Anonymous Cover Image, Volume 119, Issue 1 . . . . e25843:1--e25843:??
Anonymous Issue Information . . . . . . . . . . . e25730:1--e25730:??
Luca Frediani and
Oliviero Andreussi and
Heather J. Kulik Coding solvation: challenges and
opportunities . . . . . . . . . . . . . e25839:1--e25839:??
Ciro A. Guido and
Stefano Caprasecca On the description of the environment
polarization response to electronic
transitions . . . . . . . . . . . . . . e25711:1--e25711:??
Tuan Anh Pham Ab initio simulations of liquid
electrolytes for energy conversion and
storage . . . . . . . . . . . . . . . . e25795:1--e25795:??
Marco Caricato Coupled cluster theory with the
polarizable continuum model of solvation e25710:1--e25710:??
Casper Steinmann and
Peter Reinholdt and
Morten Steen Nòrby and
Jacob Kongsted and
Jógvan Magnus Haugaard Olsen Response properties of embedded
molecules through the polarizable
embedding model . . . . . . . . . . . . e25717:1--e25717:??
Tim J. Zuehlsdorff and
Christine M. Isborn Modeling absorption spectra of molecules
in solution . . . . . . . . . . . . . . e25719:1--e25719:??
Oliviero Andreussi and
Giuseppe Fisicaro Continuum embeddings in condensed-matter
simulations . . . . . . . . . . . . . . e25725:1--e25725:??
Daniele Loco and
Lorenzo Cupellini Modeling the absorption lineshape of
embedded systems from molecular
dynamics: a tutorial review . . . . . . e25726:1--e25726:??
Tommaso Giovannini and
Marina Macchiagodena and
Matteo Ambrosetti and
Alessandra Puglisi and
Piero Lafiosca and
Giulia Lo Gerfo and
Franco Egidi and
Chiara Cappelli Simulating vertical excitation energies
of solvated dyes: From continuum to
polarizable discrete modeling . . . . . e25684:1--e25684:??
Henrique M. Cezar and
Sylvio Canuto and
Kaline Coutinho Solvent effect on the syn/anti
conformational stability: a comparison
between conformational bias Monte Carlo
and molecular dynamics methods . . . . . e25688:1--e25688:??
Monica Bugeanu and
Helmut Harbrecht Parametric representation of molecular
surfaces . . . . . . . . . . . . . . . . e25695:1--e25695:??
Fang Liu and
David M. Sanchez and
Heather J. Kulik and
Todd J. Martínez Exploiting graphical processing units to
enable quantum chemistry calculation of
large solvated molecules with
conductor-like polarizable continuum
models . . . . . . . . . . . . . . . . . e25760:1--e25760:??
Ali Mehdizadeh Rahimi and
Amirhossein Molavi Tabrizi and
Spencer Goossens and
Matthew G. Knepley and
Jaydeep P. Bardhan Solvation thermodynamics of neutral and
charged solutes using the
solvation-layer interface condition
continuum dielectric model . . . . . . . e25771:1--e25771:??
Johannes Tölle and
André Severo Pereira Gomes and
Pablo Ramos and
Michele Pavanello Charged-cell periodic DFT simulations
via an impurity model based on density
embedding: Application to the ionization
potential of liquid water . . . . . . . e25801:1--e25801:??
Torin F. Stetina and
Aurora E. Clark and
Xiaosong Li X-ray absorption signatures of
hydrogen-bond structure in
water--alcohol solutions . . . . . . . . e25802:1--e25802:??
Benjamin Stamm and
Louis Lagard\`ere and
Giovanni Scalmani and
Paolo Gatto and
Eric Canc\`es and
Jean-Philip Piquemal and
Yvon Maday and
Benedetta Mennucci and
Filippo Lipparini How to make continuum solvation
incredibly fast in a few simple steps: a
practical guide to the domain
decomposition paradigm for the
conductor-like screening model . . . . . e25669:1--e25669:??
Roberto Di Remigio and
Arnfinn Hykkerud Steindal and
Krzysztof Mozgawa and
Ville Weijo and
Hui Cao and
Luca Frediani PCMSolver: an open-source library for
solvation modeling . . . . . . . . . . . e25685:1--e25685:??
Anonymous Cover Image, Volume 119, Issue 2 . . . . e25879:1--e25879:??
Anonymous Issue Information . . . . . . . . . . . e25731:1--e25731:??
Gabriel Merino and
Alvaro Muñoz-Castro and
Marco Antonio Chaer Nascimento and
Alberto Vela Theoretical chemistry in Latin America e25852:1--e25852:??
Pablo A. Denis On the estimation of the strength of
supramolecular complexes of fullerenes e25670:1--e25670:??
Cacier Hadad and
Elizabeth Florez and
Nancy Acelas and
Gabriel Merino and
Albeiro Restrepo Microsolvation of small cations and
anions . . . . . . . . . . . . . . . . . e25766:1--e25766:??
Annia Galano and
Juan Raúl Alvarez-Idaboy Computational strategies for predicting
free radical scavengers' protection
against oxidative stress: Where are we
and what might follow? . . . . . . . . . e25665:1--e25665:??
Lorena Barrientos and
Sebatian Miranda-Rojas and
Fernando Mendizabal Noncovalent interactions in inorganic
supramolecular chemistry based in heavy
metals. Quantum chemistry point of view e25675:1--e25675:??
Claudio N. Cavasotto and
María Gabriela Aucar and
Natalia S. Adler Computational chemistry in drug lead
discovery and design . . . . . . . . . . e25678:1--e25678:??
Andrés Reyes and
Félix Moncada and
Jorge Charry The any particle molecular orbital
approach: a short review of the theory
and applications . . . . . . . . . . . . e25705:1--e25705:??
Gustavo A. Aucar and
Alejandro F. Maldonado and
Marcos D. A. Montero and
Teresita Santa Cruz Theoretical developments and
applications of polarization propagators e25722:1--e25722:??
Alfredo Tlahuice-Flores and
Alvaro Muñoz-Castro Bonding and properties of superatoms.
Analogs to atoms and molecules and
related concepts from superatomic
clusters . . . . . . . . . . . . . . . . e25756:1--e25756:??
Fernando J. Torres and
Luis Rincón and
Cesar Zambrano and
José R. Mora and
Miguel Méndez A review on the information content of
the pair density as a tool for the
description of the electronic properties
in molecular systems . . . . . . . . . . e25763:1--e25763:??
Desmond Macleod-Carey and
Giovanni F. Caramori and
Raúl Guajardo-Maturana and
Dayan Paez-Hernandez and
Alvaro Muñoz-Castro and
Ramiro Arratia-Perez Advances in bonding and properties of
inorganic systems from relativistic
calculations in Latin America . . . . . e25777:1--e25777:??
Marco A. García-Revilla and
Fernando Cortés-Guzmán and
Tomás Rocha-Rinza and
Jesús Hernández-Trujillo Latin American contributions to quantum
chemical topology . . . . . . . . . . . e25789:1--e25789:??
Gloria Cárdenas-Jirón and
Merlys Borges-Martínez and
Raúl Mera-Adasme and
Ricardo Pino-Rios Quantum chemical studies of porphyrin-
and expanded porphyrin-based systems and
their potential applications in
nanoscience. Latin America research
review . . . . . . . . . . . . . . . . . e25821:1--e25821:??
José L. Gázquez and
Marco Franco-Pérez and
Paul W. Ayers and
Alberto Vela Temperature-dependent approach to
chemical reactivity concepts in density
functional theory . . . . . . . . . . . e25797:1--e25797:??
Marco Antonio Chaer Nascimento The consequences of neglecting
permutation symmetry in the description
of many-electrons systems . . . . . . . e25765:1--e25765:??
Raymundo Hernández-Esparza and
Álvaro Vázquez-Mayagoitia and
Luis-Antonio Soriano-Agueda and
Rubicelia Vargas and
Jorge Garza GPUs as boosters to analyze scalar and
vector fields in quantum chemistry . . . e25671:1--e25671:??
Eugenia Dzib and
José Luis Cabellos and
Filiberto Ortíz-Chi and
Sudip Pan and
Annia Galano and
Gabriel Merino Eyringpy: a program for computing rate
constants in the gas phase and in
solution . . . . . . . . . . . . . . . . e25686:1--e25686:??
Anonymous Cover Image, Volume 119, Issue 3 . . . . e25889:1--e25889:??
Anonymous Issue Information . . . . . . . . . . . e25732:1--e25732:??
Taghi Sahraeian and
M. R. Hadizadeh Momentum space calculations of the
binding energies of argon dimer . . . . e25807:1--e25807:??
Arnaud Villard and
Sarah Khanniche and
Camille Fortin and
Laurent Cantrel and
Ivan Cernusák and
Florent Louis A theoretical study of the
microhydration processes of iodine
nitrogen oxides . . . . . . . . . . . . e25792:1--e25792:??
Reza Omidyan and
Maryam Abbasi and
Gholamhassan Azimi Photophysical and optoelectronic
properties of a platinum(II) complex and
its derivatives, designed as a highly
efficient OLED emitter: a theoretical
study . . . . . . . . . . . . . . . . . e25793:1--e25793:??
Tymofii Y. Nikolaienko and
Leonid A. Bulavin Localized orbitals for optimal
decomposition of molecular properties e25798:1--e25798:??
Xiaowei Sheng and
Hongjuan Zhu and
Zixuan Zhang and
Danyang Zhang and
Jingyang Lu and
Jianping Xiao An accurate analytical formula for the
van der Waals potentials of homonuclear
rare-gas dimers with one adjustable
parameter . . . . . . . . . . . . . . . e25800:1--e25800:??
Yunsheng Xue and
Yunping Liu and
Ling Zhang and
Han Wang and
Qingquan Luo and
Ran Chen and
Yin Liu and
Ya Li Antioxidant and spectral properties of
chalcones and analogous aurones:
Theoretical insights . . . . . . . . . . e25808:1--e25808:??
Yuriy Yu. Rusakov and
Irina L. Rusakova Long-range relativistic heavy atom
effect on$^1$ H NMR chemical shifts of
selenium- and tellurium-containing
compounds . . . . . . . . . . . . . . . e25809:1--e25809:??
Anonymous Cover Image, Volume 119, Issue 4 . . . . e25891:1--e25891:??
Anonymous Issue Information . . . . . . . . . . . e25733:1--e25733:??
Ian Pimienta and
Konrad Patkowski Heats of formation and thermal stability
of substituted 1,1'-Azobis(tetrazole)
compounds with an extended nitrogen
chain . . . . . . . . . . . . . . . . . e25794:1--e25794:??
Pedro Villar and
Lucía Guillade and
Adán B. González-Pérez and
Angel R. de Lera Computational studies on the formation
of aza-oxypentadienyl intermediates from
alkylidene oxaziridines and keteneimine
oxides and their conversion to
1,5-dihydropyrrolones . . . . . . . . . e25796:1--e25796:??
Suvonil Sinha Ray and
Shovan Manna and
Anirban Ghosh and
Rajat K. Chaudhuri and
Sudip Chattopadhyay Multireference perturbation theory with
improved virtual orbitals for radicals:
More degeneracies, more problems . . . . e25776:1--e25776:??
Miquel Pons Viver The practical implementation of Löwdin's
method for spin projection . . . . . . . e25770:1--e25770:??
Alexandre O. Ortolan and
Nicholas D. Charistos and
Raul Guajardo-Maturana and
Carolina Olea Ulloa and
Giovanni F. Caramori and
Renato L. T. Parreira and
Alvaro Muñoz-Castro On the cation-$ \pi $ capabilities of
small all $ s p^2$-carbon host
structures. Evaluation of [6.8]$_3$
cyclacene from relativistic DFT
calculations . . . . . . . . . . . . . . e25811:1--e25811:??
Chia-Chun Chou Quantum-classical transition of the
dissipative wave packet dynamics for
barrier scattering . . . . . . . . . . . e25812:1--e25812:??
A. García-Vela Enhancement of the degree of control of
photofragment distributions by laser
phase modulation . . . . . . . . . . . . e25813:1--e25813:??
Sara Gómez and
Yan Oueis and
Albeiro Restrepo and
Adam Wasserman Partition potential for hydrogen bonding
in formic acid dimers . . . . . . . . . e25814:1--e25814:??
Anonymous Cover Image, Volume 119, Issue 5 . . . . e25901:1--e25901:??
Anonymous Issue Information . . . . . . . . . . . e25734:1--e25734:??
Alexander V. Vorontsov and
Panagiotis G. Smirniotis Semiempirical computational study of
oxygen vacancies in a decahedral anatase
nanoparticle . . . . . . . . . . . . . . e25806:1--e25806:??
Shinichi Yamabe and
Noriko Tsuchida and
Shoko Yamazaki The adenine ring influences the
adenosine 5'-triphosphate hydrolysis . . e25816:1--e25816:??
Ana C. Rossi-Fernández and
Lorena A. Meier and
Norberto J. Castellani Neutral and zwitterionic dopamine
species adsorbed on silver surfaces: a
DFT investigation of interaction
mechanism . . . . . . . . . . . . . . . e25817:1--e25817:??
Marlina Slamet and
Viraht Sahni Study of the kinetic energy densities of
electrons as applied to quantum dots in
a magnetic field . . . . . . . . . . . . e25818:1--e25818:??
Rachel A. Krueger and
Guillaume Blanquart Multireference exciplex binding
energies: Basis set convergence and
error . . . . . . . . . . . . . . . . . e25819:1--e25819:??
Andrey A. Rybakov and
Ilya A. Bryukhanov and
Dmitrii N. Trubnikov and
Alexander V. Larin The influence of spatial limits on the
modeling chemical reactivity: the
example of CO$_2$ hydration in MeX
zeolites (Me = K, Rb, Cs) . . . . . . . e25820:1--e25820:??
He Bian and
Bin Xu and
Honghong Zhang and
Qian Wang and
Huiming Zhang and
Shiguo Zhang and
Daohong Xia Theoretical study on the atmospheric
reaction of CH$_3$ SH with O$_2$ . . . . e25822:1--e25822:??
Regla Ayala and
Agustín Galindo A theoretical study of the bonding
capabilities of the zinc-zinc double
bond . . . . . . . . . . . . . . . . . . e25823:1--e25823:??
Lijuan Wang and
Jianhong Dai and
Yan Song The impact of diperfluorophenyl and
thienyl substituents on the electronic
structures and charge transport
properties of the fused thiophene
semiconductors . . . . . . . . . . . . . e25824:1--e25824:??
Suman Lata and
Vikas Exploring the role of quantum-mechanical
descriptors in the
concentration-dependent adsorption of
aromatic organic compounds by
multiwalled carbon nanotubes . . . . . . e25825:1--e25825:??
Anonymous Cover Image, Volume 119, Issue 6 . . . . e25905:1--e25905:??
Anonymous Issue Information . . . . . . . . . . . e25735:1--e25735:??
Elfi Kraka and
Dieter Cremer Dieter Cremer's contribution to the
field of theoretical chemistry . . . . . e25849:1--e25849:??
Christian Tantardini and
Adam A. L. Michalchuk Dess--Martin periodinane: the reactivity
of a $ \lambda^5$-iodane catalyst
explained by topological analysis . . . e25838:1--e25838:??
Ying Li and
Le Yang and
Zhan Wei and
Qinghua Hou and
Lanlan Li and
Peng Jin Robust metal-pentagon interactions in
the Th-based endohedral
metallofullerenes revealed by DFT
calculations . . . . . . . . . . . . . . e25826:1--e25826:??
Franck Gam and
Ramiro Arratia-Perez and
Samia Kahlal and
Jean-Yves Saillard and
Alvaro Muñoz-Castro Symmetry lowering by cage doping in
spherical superatoms: Evaluation of
electronic and optical properties of $
18$-electron W@Au$_{12}$ Pt$_n$ ($ n =
0$--$4$) superatomic clusters from
relativistic DFT calculations . . . . . e25827:1--e25827:??
Rola Mostafa and
Éric Brémond and
Carlo Adamo and
Ilaria Ciofini and
Christophe Morell and
Henry Chermette Does the gradient-regulated connection
improve the description of correlated
metal bond properties? . . . . . . . . . e25831:1--e25831:??
Laura Estévez and
Marta Sánchez-Lozano and
Ricardo A. Mosquera Complexation of common metal cations by
cyanins: Binding affinity and molecular
structure . . . . . . . . . . . . . . . e25834:1--e25834:??
Johnross Virgil Albuquerque and
Rajendra Nivrutti Shirsat Prelude to molecular dynamics:
Topography-driven Gaussian charge models e25835:1--e25835:??
Huimin Zhang and
Huining Bai and
Yuen Guo and
Donghui Wei and
Hui Chen and
Yanyan Zhu and
Wenjing Zhang A density functional theory study on
mechanism and substituent effects of a
base-free and catalyst-free synthesis of
functionalized dihydrobenzoxazoles . . . e25836:1--e25836:??
Mohamed Ali Ben Aissa and
Sabri Hassen and
Youssef Arfaoui Theoretical Density Functional Theory
insights into the nature of chalcogen
bonding between C$ X_2 $ ($X$ = S, Se,
Te) and diazine from monomer to
supramolecular complexes . . . . . . . . e25837:1--e25837:??
Anonymous Cover Image, Volume 119, Issue 7 . . . . e25906:1--e25906:??
Anonymous Issue Information . . . . . . . . . . . e25736:1--e25736:??
Rahul Kumar and
Dilip Kumar Maity Effect of excess electron on structure,
bonding, and spectral properties of
sulfur/selenium based dichalcogen
systems . . . . . . . . . . . . . . . . e25855:1--e25855:??
Jesús Sánchez-Márquez and
Víctor García and
David Zorrilla and
Manuel Fernández New insights in conceptual DFT: New
model for the calculation of local
reactivity indices based on the
Sanderson's principle . . . . . . . . . e25844:1--e25844:??
Fabio E. Penotti and
David L. Cooper and
Peter B. Karadakov Is the S$_2$ N$_2$ ring a singlet
diradical? Critical analysis of
alternative valence bond descriptions e25845:1--e25845:??
Adilmo F. Lima and
Milan V. Lalic Comparative study of magnetic and
electronic properties of
room-temperature polar magnets ScFeO$_3$
and InFeO$_3$ . . . . . . . . . . . . . e25846:1--e25846:??
Jia Hui Li and
Wei Jie Huang and
Tianlv Xu and
Steven R. Kirk and
Samantha Jenkins Stress tensor eigenvector following with
next-generation quantum theory of atoms
in molecules . . . . . . . . . . . . . . e25847:1--e25847:??
Zhen-Zhen Xu and
Hong-Jun Fan A theoretical investigation on the
structures of (NH$_3$)$ \cdot $
(H$_2$SO$_4$)$ \cdot $ (H$_2$O)$_{\hbox
{0--14}}$ clusters . . . . . . . . . . . e25850:1--e25850:??
Hassan Sabzyan and
Hossein Shirani Bistability of an iron--cobalt binuclear
complex . . . . . . . . . . . . . . . . e25856:1--e25856:??
Mehdi D. Esrafili and
Parisasadat Mousavian A DFT study on the possibility of using
a single Cu atom incorporated
nitrogen-doped graphene as a promising
and highly active catalyst for oxidation
of CO . . . . . . . . . . . . . . . . . e25857:1--e25857:??
Yong-Chang Han Comparison between the analysis of the
asymptotic wavepacket and the associated
flux for the calculation of
kinetic-energy-releases function . . . . e25858:1--e25858:??
Sheila López-Rosa and
Adrián L. Martín and
Juan Antolín and
Juan Carlos Angulo Electron-pair entropic and complexity
measures in atomic systems . . . . . . . e25861:1--e25861:??
Anonymous Cover Image, Volume 119, Issue 8 . . . . e25922:1--e25922:??
Anonymous Issue Information . . . . . . . . . . . e25737:1--e25737:??
José Enrique Barquera-Lozada The vorticity of the current density
tensor and 3D-aromaticity . . . . . . . e25848:1--e25848:??
Tian Tian and
Tianlv Xu and
Steven R. Kirk and
Michael Filatov and
Samantha Jenkins Next-generation quantum theory of atoms
in molecules for the ground and excited
state of the ring-opening of
cyclohexadiene . . . . . . . . . . . . . e25862:1--e25862:??
Shuchao Li and
Wei Wei and
Shiqun Yu On normalized Laplacians, multiplicative
degree-Kirchhoff indices, and spanning
trees of the linear [ n ]phenylenes and
their dicyclobutadieno derivatives . . . e25863:1--e25863:??
D. Brandon Magers and
Andrew K. Magers and
David H. Magers The $s$-homodesmotic method for the
computation of conventional strain
energies of bicyclic systems and
individual rings within these systems e25864:1--e25864:??
Robert Tobola Employing broken symmetry effects from
unrestricted coupled cluster wave
function to determine dynamic and
non-dynamic electron correlation during
triple bond breaking in the N$_2$
molecule . . . . . . . . . . . . . . . . e25865:1--e25865:??
Jia-Lin Chang and
Jung-Hang Hsieh and
Yun-Jhu Huang and
Chiing-Chang Chen and
Mu-Fong Chang A theoretical study of the photoelectron
spectra of dichloroketene with accurate
computation of ionization energies via
complete basis set limit extrapolation e25866:1--e25866:??
Zongqing Chi and
Wenbo Dong and
Qingzhong Li and
Xin Yang and
Steve Scheiner and
Shufeng Liu Carbene triel bonds between TrR$_3$ (Tr
= B, Al) and N-heterocyclic carbenes . . e25867:1--e25867:??
Marco A. S. Oliveira and
Itamar Borges, Jr. On the molecular origin of the
sensitivity to impact of cyclic
nitramines . . . . . . . . . . . . . . . e25868:1--e25868:??
Maxim L. Kuznetsov Can halogen bond energy be reliably
estimated from electron density
properties at bond critical point? The
case of the (A)$_n$Z-$Y$ \dottedbond$
X^-$ ($X$, $Y$ = F, Cl, Br) interactions e25869:1--e25869:??
Laibin Zhang and
Mei Wang and
Mengmeng Zheng and
Xiangmu Kong Computational design and
characterization of new thieno-expanded
tricyclic purine analogs . . . . . . . . e25870:1--e25870:??
Anonymous Cover Image, Volume 119, Issue 9 . . . . e25923:1--e25923:??
Anonymous Issue Information . . . . . . . . . . . e25738:1--e25738:??
Jianling Tang and
Cairong Zhang and
Ning Du and
Yanyan Zhao and
Hongshan Chen Enhanced Zintl anions by carbon doping
in Al\singlebond Na clusters and new
magic structure Al$_6$ Na$_4$ C . . . . e25871:1--e25871:??
Quang Van Nguyen and
Sandip De and
Junhong Lin and
Volkan Cevher Chemical machine learning with kernels:
the impact of loss functions . . . . . . e25872:1--e25872:??
Pawel Rejmak and
Jerzy Datka and
Ewa Broclawik Identity of two types of strong Brònsted
acid sites in mazzite revealed by CO
probe: IR study and periodic DFT
modeling . . . . . . . . . . . . . . . . e25873:1--e25873:??
Gabriel R. Schleder and
Adalberto Fazzio and
Jeverson T. Arantes Oxidation of Ni$_{13}$ clusters . . . . e25874:1--e25874:??
Divya Tripathi and
Achintya Kumar Dutta Bound anionic states of DNA and RNA
nucleobases: An EOM-CCSD investigation e25875:1--e25875:??
Roberto C. Bochicchio and
Rosana M. Lobayan and
Carlos Pérez del Valle Donor--acceptor interactions: Transition
metal carbonyl group ligand [TM ( CO
)$_6$]$^q$ complexes. A case study at
correlated level from the topological
density point of view . . . . . . . . . e25876:1--e25876:??
Alexey N. Masliy and
Tatiana N. Grishaeva and
Andrey M. Kuznetsov Formation of aqua and tetraammine Cu(II)
complexes inside the cavities of
cucurbit[6,8]urils: a DFT forecast . . . e25877:1--e25877:??
Aliyeh Mehranfar and
Mohammad Izadyar and
Mohammad Khavani and
Mohammad Reza Housaindokht Understanding the role of noncovalent
interactions on the rate of some
Diels-Alder reactions in different
solvents . . . . . . . . . . . . . . . . e25878:1--e25878:??
Raluca Anamaria Septelean and
Amr A. A. Attia and
Alexandru Lupan and
R. Bruce King The isocloso capped pentagonal bipyramid
versus the closo bisdisphenoid in
hypoelectronic eight-vertex
metallaboranes having 16 skeletal
electrons . . . . . . . . . . . . . . . e25880:1--e25880:??
Luís Pinto da Silva and
Carla M. Magalhães Mechanistic insights into the efficient
intramolecular chemiexcitation of
dioxetanones from TD-DFT and
multireference calculations . . . . . . e25881:1--e25881:??
Anonymous Cover Image, Volume 119, Issue 10 . . . e25947:1--e25947:??
Anonymous Issue Information . . . . . . . . . . . e25739:1--e25739:??
Hideya Sugimoto and
Masanori Tachikawa and
Taro Udagawa Multicomponent QM study on the reaction
of HOSO + NO$_2$ with H$_2$O: Nuclear
quantum effect on structure and reaction
energy profile . . . . . . . . . . . . . e25895:1--e25895:??
Silvio Osella and
Stefan Knippenberg Environmental effects on the charge
transfer properties of Graphene quantum
dot based interfaces . . . . . . . . . . e25882:1--e25882:??
Pin Wai Koh and
Tiem Leong Yoon and
Thong Leng Lim and
Yee Hui Robin Chang The generation of ground-state
structures and electronic properties of
ternary Al$_k$ Ti$_l$ Ni$_m$ clusters $
(k + l + m = 4)$ from a two-stage
density functional theory global
searching approach . . . . . . . . . . . e25884:1--e25884:??
J. Grant Hill and
Anthony C. Legon Nonbonding pairs in cyclic thioethers:
Electrostatic modeling and ab initio
calculations for complexes of
2,5-dihydrothiophene, thietane, and
thiirane with hydrogen fluoride . . . . e25885:1--e25885:??
Vladimir I. Pupyshev and
Henry E. Montgomery Jr On the shell-confined atom problem . . . e25887:1--e25887:??
Mansour H. Almatarneh and
Ismael A. Elayan and
Abd Al-Aziz A. Abu-Saleh and
Mohammednoor Altarawneh and
Parisa A. Ariya The gas-phase ozonolysis reaction of
methylbutenol: a mechanistic study . . . e25888:1--e25888:??
Giorgio De Luca and
Marlon Basantes Valverde and
Matilde Morrone and
Lorenzo S. Caputi DFT study on electronic properties of
single- and double-shell icosahedral
fullerenes . . . . . . . . . . . . . . . e25890:1--e25890:??
Guilherme Luiz Chinini and
Rogério Custodio Assessment of a composite method based
on selected density functional theory
methods and complete basis set
extrapolation formulas . . . . . . . . . e25892:1--e25892:??
Morella Sánchez and
Fernando Ruette Calculations of adsorption energies,
coadsorptions, and diffusion barriers of
H atoms, and the H$_2$ formation on a
nanographene surface (coronene) . . . . e25893:1--e25893:??
Mateus A. Gonçalves and
Lizandro S. Santos and
Fernando C. Peixoto and
Teodorico C. Ramalho NMR relaxation and relaxivity parameters
of MRI probes revealed by optimal
wavelet signal compression of molecular
dynamics simulations . . . . . . . . . . e25896:1--e25896:??
Anonymous Cover Image, Volume 119, Issue 11 . . . e25948:1--e25948:??
Anonymous Issue Information . . . . . . . . . . . e25740:1--e25740:??
Walter A. Rabanal-León and
William Tiznado and
Luis Alvarez-Thon Relativistic effects on the ring current
strengths of the substituted borazine:
B$_3$N$_3$H$_6$ (X =H, F, Cl, Br, I, At) e25859:1--e25859:??
Anugya Rastogi and
Priyanka Rajpoot and
Rupali Rastogi and
Udai P. Verma Ab-initio study of electronic, optical,
thermal, and transport properties of
Cr$_4$ AlB$_6$ . . . . . . . . . . . . . e25897:1--e25897:??
Mojtaba Alipour Theoretical prediction of valence and
Rydberg excited states: Minnesota
exchange--correlation functionals vs
symmetry adapted cluster-configuration
interaction . . . . . . . . . . . . . . e25898:1--e25898:??
Donatus Agbaglo and
Ryan C. Fortenberry The performance of explicitly correlated
methods for the computation of
anharmonic vibrational frequencies . . . e25899:1--e25899:??
Saif Ullah and
Pablo A. Denis and
Fernando Sato Adsorption and diffusion of alkali-atoms
(Li, Na, and K) on BeN dual doped
graphene . . . . . . . . . . . . . . . . e25900:1--e25900:??
Tomás Guerrero and
Adrián Torices-Saucedo and
María Eugenia Castro and
Sergio F. Juárez-Cerrillo and
Francisco J. Meléndez and
Myrna H. Matus and
J. Sergio Durand-Niconoff Global reactivity indexes and
nonparametric statistics in the study of
the proapoptotic activity of coumarins e25902:1--e25902:??
Xin Bin and
Roya Momen and
Tianlv Xu and
Steven R. Kirk and
Michael Filatov and
Samantha Jenkins A $3$-D bonding perspective of the
factors influencing the relative
stability of the S$_1$ /S$_0$ conical
intersections of the
penta-2,4-dieniminium cation (PSB3) . . e25903:1--e25903:??
Taiki Nakatomi and
Shoichi Koido and
Yuya Watabe and
Toshiyuki Takayanagi Spin-inversion mechanisms in the
reactions of transition metal cations
(Sc$^+$, Ti$^+$, V$^+$, Cr$^+$, Mn$^+$,
Fe$^+$, Co$^+$, Ni$^+$, and Cu$^+$) with
OCS in the gas phase: a perspective from
automated reaction path search
calculations . . . . . . . . . . . . . . e25908:1--e25908:??
Aabid Hamid and
Ram Kinkar Roy Solvent effect on stabilization energy:
an approach based on density functional
reactivity theory . . . . . . . . . . . e25909:1--e25909:??
Jingru Zhang and
Qingze Hu and
Qingzhong Li and
Steve Scheiner and
Shufeng Liu Comparison of $ \sigma $-hole and $ \pi
$-hole tetrel bonds in complexes of
borazine with TH$_3$F and F$_2$TO/H$_2$
TO (T = C, Si, Ge) . . . . . . . . . . . e25910:1--e25910:??
Anonymous Cover Image, Volume 119, Issue 12 . . . e25960:1--e25960:??
Anonymous Issue Information . . . . . . . . . . . e25741:1--e25741:??
Yuri Alexeev and
Robert Harrison Special Issue on Emerging Architectures
in Computational Chemistry . . . . . . . e25959:1--e25959:??
Vladimir Mironov and
Yuri Alexeev and
Dmitri G. Fedorov Multithreaded parallelization of the
energy and analytic gradient in the
fragment molecular orbital method . . . e25937:1--e25937:??
Florian Wende and
Martijn Marsman and
Jeongnim Kim and
Fedor Vasilev and
Zhengji Zhao and
Thomas Steinke OpenMP in VASP: Threading and SIMD . . . e25851:1--e25851:??
Salvatore Cardamone and
Jonathan R. R. Kimmitt and
Hugh G. A. Burton and
Timothy J. Todman and
Shurui Li and
Wayne Luk and
Alex J. W. Thom Field-programmable gate arrays and
quantum Monte Carlo: Power efficient
coprocessing for scalable
high-performance computing . . . . . . . e25853:1--e25853:??
Chong Peng and
Justus A. Calvin and
Edward F. Valeev Coupled-cluster singles, doubles and
perturbative triples with density
fitting approximation for massively
parallel heterogeneous platforms . . . . e25894:1--e25894:??
Dmitry I. Lyakh Domain-specific virtual processors as a
portable programming and execution model
for parallel computational workloads on
modern heterogeneous high-performance
computing architectures . . . . . . . . e25926:1--e25926:??
Anonymous Cover Image, Volume 119, Issue 13 . . . e25970:1--e25970:??
Anonymous Issue Information . . . . . . . . . . . e25742:1--e25742:??
Wanderson S. Jesus and
Jorge M. C. Marques and
Frederico V. Prudente and
Francisco B. Pereira Exploring the first-shell and
second-shell structures arising in the
microsolvation of Li$^+$ by rare gases e25860:1--e25860:??
Rafael Ramis and
Rodrigo Casasnovas and
Laura Mariño and
Juan Frau and
Miquel Adrover and
Bartolomé Vilanova and
Nelaine Mora-Diez and
Joaquin Ortega-Castro A density functional theory study of the
free-radical scavenging activity of
aminoguanidine. Comparison with its
reactive carbonyl compound and metal
scavenging activities . . . . . . . . . e25911:1--e25911:??
Xiaoli Sun and
Caiyun Geng and
Jilai Li Mechanistic study on iron(II)-mediated
direct arylation of benzene with
chlorobenzene . . . . . . . . . . . . . e25912:1--e25912:??
Xiao Wang and
Huazhong Liu and
Marko Huttula and
Youhua Luo and
Meng Zhang and
Wei Cao First-principles studies of lithium
adsorption and diffusion on silicene
with grain boundaries . . . . . . . . . e25913:1--e25913:??
Matthew J. Hyers and
Alex M. Fodor and
Dominic K. Bierwisch and
Emanuele Curotto Re-weighted random series path integral
simulations of molecular clusters:
Applications to lithium solvated by a
mixed Stockmayer cluster . . . . . . . . e25915:1--e25915:??
Qi Luo and
Yuxiang Bu Intriguing electric field effect on
magnetic spin couplings in dielectron
clathrate hydrates . . . . . . . . . . . e25916:1--e25916:??
José R. Mohallem and
Paulo F. G. Velloso and
Antonio F. C. Arapiraca Probing molecular environments with a
fictitious isotopic dipole . . . . . . . e25917:1--e25917:??
Ivana Petrovi\'c and
Branislav Milovanovi\'c and
Mihajlo Etinski and
Milena Petkovi\'c Theoretical scrutinization of nine
benzoic acid dimers: Stability and
energy decomposition analysis . . . . . e25918:1--e25918:??
Nickolas D. Charistos and
Peng Jin and
Alvaro Muñoz-Castro Aromatic character of
O$_h$-C$_{24}$N$_{24}$. A cavernous
nitride fullerene bearing
N$_4$-macrocycle motifs . . . . . . . . e25919:1--e25919:??
Alexander G. Medvedev and
Alexey A. Mikhaylov and
Ivan Yu. Chernyshov and
Mikhail V. Vener and
Ovadia Lev and
Petr V. Prikhodchenko Effect of aluminum vacancies on the
H$_2$O$_2$ or H$_2$O interaction with a
gamma-AlOOH surface. A solid-state DFT
study . . . . . . . . . . . . . . . . . e25920:1--e25920:??
M. Ferdjaoui and
A. Khodja and
F. Benamira and
L. Guechi Comment on ``Approximate Analytical
Versus Numerical Solutions of Schrödinger
Equation Under Molecular Hua Potential'' e25955:1--e25955:??
Hassan Hassanabadi and
Bentol Hoda Yazarloo and
Saber Zarrinkamar and
Mehdi Solaimani Reply to comment on ``Approximate
analytical versus numerical solutions of
Schrödinger equation under molecular Hua
potential'' . . . . . . . . . . . . . . e25956:1--e25956:??
Anonymous Cover Image, Volume 119, Issue 14 . . . e25988:1--e25988:??
Anonymous Issue Information . . . . . . . . . . . e25743:1--e25743:??
Andreas W. Götz and
Juan I. Rodríguez and
Fray L. Castillo-Alvarado and
Daniel E. Trujillo-González Van der Waals effects on structure and
optical properties in organic
photovoltaics . . . . . . . . . . . . . e25883:1--e25883:??
Le Yang and
Ying Li and
Debo Hao and
Lanlan Li and
Huifen Peng and
Peng Jin Aggregation behavior and non-covalent
functionalization of borofullerenes
B$_{28}$, B$_{38}$, and B$_{40}$: a
density functional theory investigation e25921:1--e25921:??
Abdul Majid and
Amber Batool and
Salah Ud-Din Khan and
Sajjad Haider First-principles study of vibrational
properties of TiSiO$_4$ clusters . . . . e25924:1--e25924:??
Tatiana Korona and
Micha\l Chojecki Exploring point defects in hexagonal
boron-nitrogen monolayers . . . . . . . e25925:1--e25925:??
Pulak Naskar and
Srijeeta Talukder and
Subhasree Ghosh and
Pinaki Chaudhury Controlling the isomerization dynamics
of iodide acetonitrile dimer complex by
optimally designed electromagnetic
field: a wave packet based approach . . e25927:1--e25927:??
Jen-Hao Ou and
Yew Kam Ho Benchmark calculations of Rényi, Tsallis
entropies, and Onicescu information
energy for ground state helium using
correlated Hylleraas wave functions . . e25928:1--e25928:??
Jules Tshishimbi Muya and
Biswa Ranjan Meher and
Subash Chandra Sahoo and
Hoeil Chung A theoretical insight into the role of
counter anions and their interactions in
nitropentaamminecobalt(III) toward
linkage isomerism-induced photochemical
motion . . . . . . . . . . . . . . . . . e25929:1--e25929:??
Jiajun Wang and
Jing Teng and
Lizhi Pu and
Jing Huang and
Ying Wang and
Qunxiang Li Double-hole-mediated coupling of anionic
dopants in perovskite NaNbO$_3$ for
efficient solar water splitting . . . . e25930:1--e25930:??
Patricio Limon and
Alan Miralrio and
Miguel Castro Small binary iron-carbon clusters with
persistent high magnetic moments. A
theoretical characterization . . . . . . e25932:1--e25932:??
Miriam Kohagen and
Frank Uhlig and
Jens Smiatek On the nature of ion-stabilized cytosine
pairs in DNA i-motifs: the importance of
charge transfer processes . . . . . . . e25933:1--e25933:??
Anonymous Cover Image, Volume 119, Issue 15 . . . e26002:1--e26002:??
Anonymous Issue Information . . . . . . . . . . . e25744:1--e25744:??
Da-Zhi Li and
Lin-Yan Feng and
Ling Pei and
Ming-Zhi Song and
Li-Juan Zhang and
Hui Wang and
Hua-Jin Zhai Structures and bonding of B$_4$O$_5$ and
B$_4$O$_5^-$ clusters: Emergence of
boroxol ring and competition between
rhombic B$_2$O$_2$ and hexagonal
B$_3$O$_3$ cores . . . . . . . . . . . . e25907:1--e25907:??
Amr A. A. Attia and
Alexandru Lupan and
R. Bruce King Segregation of tetracarbon units in
low-energy tetracarbindane structures:
Major differences from their aluminum
and gallium analogs . . . . . . . . . . e25934:1--e25934:??
Juan I. Melo and
Alejandro F. Maldonado Relativistic corrections to the electric
field gradient given by linear response
elimination of the small component
formalism . . . . . . . . . . . . . . . e25935:1--e25935:??
Yue Jiang and
Cuihong Wang Endohedral and exohedral complexes of
$1$-benzene with carbon nanotubes and
high-density assembly of multiple
benzenes inside of a carbon nanotube . . e25936:1--e25936:??
Ming-Yang Li and
Hang Yin and
Ming-Yue Sui and
Fei Wang and
Yan-Hui Liu and
Guang-Yan Sun In-depth probe of researching
interfacial charge transfer process for
organic solar cells: a promising
bisadduct fullerene derivatives acceptor e25938:1--e25938:??
Paramita Banerjee and
Kaushik Hatua and
Avijit Mondal and
Prasanta K. Nandi Substituent effects at
nitrogen/phosphorus atoms of dialkaline
earth metal complexes: Excess electron
and large second-hyperpolarizability . . e25939:1--e25939:??
Zhuo Zhe Li and
Mei Wen and
An Yong Li Stability and bonding in rare gas
inserted interhalogens FRgXF$_n$ (X = Br
and I, $n$ = 0 and 2) . . . . . . . . . e25940:1--e25940:??
Suoping Peng and
Shaohui Zheng A computational investigation on
core-expanded subphthalocyanines . . . . e25942:1--e25942:??
Yong Pan Cr concentration driving the structural,
mechanical, and thermodynamic properties
of Cr--Al compounds from
first-principles calculations . . . . . e25943:1--e25943:??
Davide Franchini and
Alessandro Genoni and
Federico Dapiaggi and
Stefano Pieraccini and
Maurizio Sironi A valence bond description of the
bromine halogen bond . . . . . . . . . . e25946:1--e25946:??
Anonymous Cover Image, Volume 119, Issue 16 . . . e26011:1--e26011:??
Anonymous Issue Information . . . . . . . . . . . e25745:1--e25745:??
Feng Xu Tunneling time in driven double-well
system using entangled molecular
dynamics method . . . . . . . . . . . . e25854:1--e25854:??
Bijit Mukherjee and
K. R. Shamasundar and
Satrajit Adhikari and
Michael Baer Topological studies related to molecular
systems formed during the Big Bang:
H$_3^+$ as an example . . . . . . . . . e25949:1--e25949:??
Maria Barysz and
Ivan Cernusák and
Vladimir Kellö Relativistic calculations of AuSi$^+$
and AuSi$^-$ . . . . . . . . . . . . . . e25951:1--e25951:??
Leidy Y. Medina and
Francisco Núñez-Zarur and
Jhon F. Pérez-Torres Nonadiabatic effects in the nuclear
probability and flux densities through
the fractional Schrödinger equation . . . e25952:1--e25952:??
Peter Kraus and
Irmgard Frank Validating additive correction schemes
against gradient-based extrapolations e25953:1--e25953:??
Xin Bin and
Alireza Azizi and
Tianlv Xu and
Steven R. Kirk and
Michael Filatov and
Samantha Jenkins Next-generation quantum theory of atoms
in molecules for the photochemical
ring-opening reactions of oxirane . . . e25957:1--e25957:??
Demeter Tzeli and
Ioannis D. Petsalakis and
Giannoula Theodorakopoulos Theoretical study of the photophysical
processes of a styryl-bodipy derivative
eliciting an AND molecular logic gate
response . . . . . . . . . . . . . . . . e25958:1--e25958:??
Jiatian Chen and
Le Yang and
Ying Li and
Qinghua Hou and
Lanlan Li and
Peng Jin Pentapnictogen heterocyclic monoanions:
Structure, stability, and aromaticity e25961:1--e25961:??
Xin Li and
Wanling Shen The influence of pore structure on
reaction mechanism of propylene
dimerization in zeolite: a theoretical
viewpoint . . . . . . . . . . . . . . . e25962:1--e25962:??
Anik Sen and
Axel Groß Promising sensitizers for dye sensitized
solar cells: a comparison of Ru(II) with
other earth's scarce and abundant metal
polypyridine complexes . . . . . . . . . e25963:1--e25963:??
Anonymous Cover Image, Volume 119, Issue 17 . . . e26023:1--e26023:??
Anonymous Issue Information . . . . . . . . . . . e25746:1--e25746:??
George Petsis and
Zoi Salta and
Agnie Mylona Kosmas and
Oscar N. Ventura Theoretical study of the microhydration
of $1$-chloro and $2$-chloro ethanol as
a clue for their relative propensity
toward dehalogenation . . . . . . . . . e25931:1--e25931:??
Piu Ghosh and
Debraj Nath Complexity analysis of two families of
orthogonal functions . . . . . . . . . . e25964:1--e25964:??
Svetlana Artyukova and
Konstantin Sveshnikov and
Andrey Tolokonnikov Atomic H over plane: Effective potential
and level reconstruction . . . . . . . . e25965:1--e25965:??
Mojtaba Rezaeian and
Mohammad Izadyar Theoretical study on ionic liquids based
on DBUH$^+$: Molecular engineering and
hydrogen bond evaluation . . . . . . . . e25966:1--e25966:??
Fathola A. Nabi and
Alireza Shayesteh Ab initio calculations on low-lying
electronic states of PdH . . . . . . . . e25967:1--e25967:??
Shuchao Li and
Wanting Sun and
Shujing Wang Multiplicative degree-Kirchhoff index
and number of spanning trees of a zigzag
polyhex nanotube TUHC$ [2 n, 2] $ . . . e25969:1--e25969:??
Jia-Bao Liu and
Jing Zhao and
Zhongxun Zhu On the number of spanning trees and
normalized Laplacian of linear
octagonal-quadrilateral networks . . . . e25971:1--e25971:??
Suseeladevi Asha and
Kunduchi Periya Vijayalakshmi and
Benny K. George Electronic structural studies of
pyrrolidinium-based ionic liquids for
electrochemical application . . . . . . e25972:1--e25972:??
Ali Ghalavand and
Ali R. Ashrafi Ordering chemical unicyclic graphs by
Wiener polarity index . . . . . . . . . e25973:1--e25973:??
Néstor David Espinosa-Torres and
Alfredo Guillén-López and
Javier Martínez-Juárez and
José Álvaro David Hernández de la Luz and
Ángel Pedro Rodríguez-Victoria and
Jesús Muñiz Theoretical study on the electronic
structure nature of single and double
walled carbon nanotubes and its role on
the electron transport . . . . . . . . . e25974:1--e25974:??
Anonymous Cover Image, Volume 119, Issue 18 . . . e26024:1--e26024:??
Anonymous Issue Information . . . . . . . . . . . e25747:1--e25747:??
Liliana Mammino and
Luis Alvarez-Thon Different mutual positions of double
bonds in open carbon chains and
corresponding information from
magnetically induced current densities e25941:1--e25941:??
Saif Ullah and
Pablo A. Denis and
Fernando Sato Monolayer boron-arsenide as a perfect
anode for alkali-based batteries with
large storage capacities and fast
mobilities . . . . . . . . . . . . . . . e25975:1--e25975:??
Jing-fan Xin and
Xiao-xu Bo and
Yi-hong Ding Structurally uneasy but kinetically
stable nitrogens in 1,3-disubstituted
cyclotetrazenes: Viable
high-energy-density materials . . . . . e25976:1--e25976:??
Jesús S. Dehesa and
Elena D. Belega and
Irene V. Toranzo and
Alexander I. Aptekarev The Shannon entropy of high-dimensional
hydrogenic and harmonic systems . . . . e25977:1--e25977:??
Caixia Dong and
Limin Han and
Jucai Yang and
Lin Cheng Revisiting the structural and electronic
properties of neutral, mono- and
di-anionic titanium-doped silicon
clusters TiSi$_n^{0 / - / 2-}$ ($n$ =
6--16) . . . . . . . . . . . . . . . . . e25978:1--e25978:??
Taniya Manzoor and
Saba Niaz and
Altaf Hussain Pandith Exploring the effect of different
coumarin donors on the optical and
photovoltaic properties of azo-bridged
push-pull systems: a theoretical
approach . . . . . . . . . . . . . . . . e25979:1--e25979:??
Abdellah Zeroual and
Mar Ríos-Gutiérrez and
Mohammed El Idrissi and
Habib El Alaoui El Abdallaoui and
Luis R. Domingo An MEDT study of the mechanism and
selectivities of the $ [3 + 2] $
cycloaddition reaction of tomentosin
with benzonitrile oxide . . . . . . . . e25980:1--e25980:??
Sayantan Dutta and
Amar N. Sil and
Jayanta K. Saha and
Tapan K. Mukherjee Extensive investigations for
metastable-bound and resonance $^3$F$^e$
states of He atom . . . . . . . . . . . e25981:1--e25981:??
Labanya Bhattacharya and
Smruti R. Sahoo and
Sagar Sharma and
Sridhar Sahu Effect of electron-withdrawing groups on
photovoltaic performance of
thiophene-vinyl-thiophene derivative and
benzochalcogenadiazole based copolymers:
a computational study . . . . . . . . . e25982:1--e25982:??
Pawe\l Tecmer and
Katharina Boguslawski and
Mateusz Borkowski and
Piotr S. Zuchowski and
Dariusz Kedziera Modeling the electronic structures of
the ground and excited states of the
ytterbium atom and the ytterbium dimer:
a modern quantum chemistry perspective e25983:1--e25983:??
Anonymous Cover Image, Volume 119, Issue 19 . . . e26031:1--e26031:??
Anonymous Issue Information . . . . . . . . . . . e25748:1--e25748:??
Susi Lehtola A review on non-relativistic, fully
numerical electronic structure
calculations on atoms and diatomic
molecules . . . . . . . . . . . . . . . e25968:1--e25968:??
Susi Lehtola Fully numerical Hartree--Fock and
density functional calculations. I.
Atoms . . . . . . . . . . . . . . . . . e25945:1--e25945:??
Susi Lehtola Fully numerical Hartree--Fock and
density functional calculations. II.
Diatomic molecules . . . . . . . . . . . e25944:1--e25944:??
Humberto G. Laguna and
Saúl J. C. Salazar and
Robin P. Sagar Entropic Kullback--Leibler type distance
measures for quantum distributions . . . e25984:1--e25984:??
Abel I. Adjieufack and
Maraf Mbah Bake and
Joseph Ketcha Mbadcam and
Ibrahim Mbouombouo Ndassa and
Juan Andrés and
Mónica Oliva and
Vicent S. Safont How effectively bonding evolution theory
retrieves and visualizes curly arrows:
the cycloaddition reaction of cyclic
nitrones . . . . . . . . . . . . . . . . e25985:1--e25985:??
Miguel Reina and
William T. Wallace and
Richard B. Wyrwas and
Robert L. Whetten and
Ana Martínez Binding of multiple SO$_2$ molecules to
small gold cluster anions (Au$_N^-$,
Au$_N$OH$^-$, $N$ = 1--8) . . . . . . . e25987:1--e25987:??
Mei Wen and
Zhuo Zhe Li and
An Yong Li Theoretical predictions of the nitrogen
heterocyclic compounds with metal and
noble gas (metal = Cu, Ag, Au) . . . . . e25990:1--e25990:??
Clement A. Onate and
Michael C. Onyeaju and
Akpan N. Ikot and
Osarodion Ebomwonyi and
John O. A. Idiodi Fisher information and uncertainty
relations for potential family . . . . . e25991:1--e25991:??
Caleb A. Haynes and
Serafin Lopez and
Kyle A. Beran Investigation into the molecular
structure and energetic stability of
endohedral and exohedral
metallofullerene derivatives of C$_{24}$ e25992:1--e25992:??
Elahe Mirzaie-Khalilabadi and
Maryam Dehestani Nonadiabatic coupling and diabatic
electronic population dynamics on
1$^1$A$_2$ and 1$^1$B$_1$ states of
ozone molecule . . . . . . . . . . . . . e25993:1--e25993:??
Anonymous Cover Image, Volume 119, Issue 20 . . . e26049:1--e26049:??
Anonymous Issue Information . . . . . . . . . . . e25749:1--e25749:??
Ambrish Kumar Srivastava CO$_2$-activation and enhanced capture
by C$_6$Li$_6$: a density functional
approach . . . . . . . . . . . . . . . . e25904:1--e25904:??
Mojtaba Alipour Oxidation energies of shuttle molecules
candidates in lithium-ion batteries from
double-hybrid models . . . . . . . . . . e25950:1--e25950:??
Reza Khordad and
Behrooz Vaseghi Magnetic properties in three electrons
under Rashba spin-orbit interaction and
magnetic field . . . . . . . . . . . . . e25994:1--e25994:??
Andrey A. Buglak and
Vladimir A. Pomogaev and
Alexei I. Kononov Predicting absorption spectra of
silver-ligand complexes . . . . . . . . e25995:1--e25995:??
Franck Fuster and
Patrick Chaquin Analysis of carbon-carbon bonding in
small hydrocarbons and dicarbon using
dynamic orbital forces: Bond energies
and sigma/pi partition. Comparison with
sila compounds . . . . . . . . . . . . . e25996:1--e25996:??
Marta Cho\luj and
Wojciech Bartkowiak Electric properties of molecules
confined by the spherical harmonic
potential . . . . . . . . . . . . . . . e25997:1--e25997:??
Bapan Saha and
Himakshi Sharma and
Pradip Kr. Bhattacharyya Nonclassical B-H$_b$ \dottedbond $ \pi $
interaction in diborane\dottedbond
localized-$ \pi $ sandwiches: a DFT-D3
study . . . . . . . . . . . . . . . . . e25998:1--e25998:??
Renato P. Orenha and
Sergio E. Galembeck How does the pH influences the Ru--NO
coordination compounds? . . . . . . . . e25999:1--e25999:??
Anonymous Cover Image, Volume 119, Issue 21 . . . e26050:1--e26050:??
Anonymous Issue Information . . . . . . . . . . . e25750:1--e25750:??
Manuel Monge-Palacios and
Edwing Grajales-González and
Subram M. Sarathy Formic acid catalyzed keto-enol
tautomerizations for C$_2$ and C$_3$
enols: Implications in atmospheric and
combustion chemistry . . . . . . . . . . e25954:1--e25954:??
Melek Hajji and
Hasan Mtiraoui and
Nesrine Amiri and
Moncef Msaddek and
Taha Guerfel Crystallographic and first-principles
density functional theory study on the
structure, noncovalent interactions, and
chemical reactivity of
1,5-benzodiazepin-$2$-ones derivatives e26000:1--e26000:??
Andrei V. Afonin and
Alexander V. Vashchenko Benchmark calculations of intramolecular
hydrogen bond energy based on molecular
tailoring and function-based approaches:
Developing hybrid approach . . . . . . . e26001:1--e26001:??
Eleni I. Alexandrou and
Axel Groß and
Naoum C. Bacalis Electronic factors determining the
methane bond breaking process on small
aluminum clusters . . . . . . . . . . . e26003:1--e26003:??
Wei-Hong Chen and
Hui-Min He and
Ying Li and
Hui Yang and
Jia-Yuan Liu and
Dan Yu and
Di Wu and
Zhong-Jun Zhou and
Wei-Ming Sun and
Feng-Long Gu and
Zhi-Ru Li Small Janus dimer as electric field
manipulated molecular clam switch and
electric information storage unit . . . e26005:1--e26005:??
Niko Tratnik Computing weighted Szeged and PI indices
from quotient graphs . . . . . . . . . . e26006:1--e26006:??
Christian Stemmle and
Beate Paulus Quantification of electron correlation
effects: Quantum Information Theory vs
Method of Increments . . . . . . . . . . e26007:1--e26007:??
Sabine Kopec and
Emilio Martínez-Núñez and
Juan Soto and
Daniel Peláez vdW-TSSCDS --- an automated and global
procedure for the computation of
stationary points on intermolecular
potential energy surfaces . . . . . . . e26008:1--e26008:??
Anonymous Cover Image, Volume 119, Issue 22 . . . e26063:1--e26063:??
Anonymous Issue Information . . . . . . . . . . . e25751:1--e25751:??
Sarabjeet Kaur and
Purshotam Sharma Cyanoacetaldehyde as a building block
for prebiotic formation of pyrimidines e25886:1--e25886:??
Masato Senami and
Shunji Matsunaga The effect of electric current on
chemical bonding of hydrogen adsorption
on an aluminum nanowire . . . . . . . . e26004:1--e26004:??
Branislav Milovanovi\'c and
Milan Milovanovi\'c and
Suzana Velickovi\'c and
Filip Veljkovi\'c and
Aleksandra Peri\'c-Gruji\'c and
Stanka Jerosimi\'c Theoretical and experimental
investigation of geometry and stability
of small potassium-iodide K$_n$I ($ n =
2$--$6$) clusters . . . . . . . . . . . e26009:1--e26009:??
Di Wan and
Huidong Li and
Liming Shi and
Xueke Wu and
Qunchao Fan and
Hao Feng and
Robert Bruce King and
Henry F. Schaefer III Unsaturation in binuclear iron carbonyl
complexes of the split $ (3 + 2) $
five-electron donor hydrocarbon ligand
bicyclo[3.2.1]octa-2,6-dien-$4$-yl: Role
of agostic hydrogen atoms . . . . . . . e26010:1--e26010:??
Aditya Kumar and
Ajeet Singh and
Animesh K. Ojha A new approach to predict the formation
of $3$D hybrid organic-inorganic
perovskites . . . . . . . . . . . . . . e26012:1--e26012:??
Luis López-Sosa and
Heriberto Cruz-Martínez and
Omar Solorza-Feria and
Patrizia Calaminici Nickel and copper doped palladium
clusters from a first-principles
perspective . . . . . . . . . . . . . . e26013:1--e26013:??
Suseeladevi Asha and
Kunduchi P. Vijayalakshmi and
Benny K. George Pyrrolidinium-based ionic liquids as
electrolytes for lithium batteries: a
computational study . . . . . . . . . . e26014:1--e26014:??
Yong Pan and
Delin Pu The structural, mechanical, and
thermodynamic properties of B2-type TMZr
(TM = Ru, Mo, Rh, Os, and Re) compounds
from first-principles calculations . . . e26015:1--e26015:??
Anonymous Cover Image, Volume 119, Issue 23 . . . e26064:1--e26064:??
Anonymous Issue Information . . . . . . . . . . . e25752:1--e25752:??
Alexander Punter and
Paola Nava and
Yannick Carissan Atomic pseudopotentials for reproducing
$ \pi $-orbital electron behavior in $ s
p^2$ carbon atoms . . . . . . . . . . . e25914:1--e25914:??
Paul Bracken Quantum measurements and thermodynamics e26037:1--e26037:??
Sakander Hayat and
Muhammad Imran and
Jia-Bao Liu Correlation between the Estrada index
and $ \pi $-electronic energies for
benzenoid hydrocarbons with applications
to boron nanotubes . . . . . . . . . . . e26016:1--e26016:??
Jean Michel Sellier and
Kristina G. Kapanova and
Jacob Leygonie and
Gaetan Marceau Caron Machine learning and signed particles,
an alternative and efficient way to
simulate quantum systems . . . . . . . . e26017:1--e26017:??
Alexey A. Dmitriev and
Nina P. Gritsan Ab initio and density functional theory
study of the electronic structure of
rhenium complexes with noninnocent
dioxolene ligands: Localized vs
delocalized valence states . . . . . . . e26018:1--e26018:??
Sandeep Kaur and
Amrish Sharma and
Hitesh Sharma and
Shobhna Dhiman and
Isha Mudahar Substitutional doping of symmetrical
small fullerene dimers . . . . . . . . . e26019:1--e26019:??
Mufasila M. Muhammed and
Joicy John and
Junais H. Mokkath Electric field amplification of
plasmon-molecule hybrids revealed by
first-principles time dependent density
functional theory calculations . . . . . e26021:1--e26021:??
Francisco M. Fernández Comment on ``The consequences of
neglecting permutation symmetry in the
description of many-electrons systems'' e26020:1--e26020:??
Anonymous Cover Image, Volume 119, Issue 24 . . . e26095:1--e26095:??
Anonymous Issue Information . . . . . . . . . . . e25753:1--e25753:??
Walter Polkosnik and
Chérif F. Matta and
Lulu Huang and
Lou Massa Fast quantum crystallography . . . . . . e25986:1--e25986:??
Myong-Song Ryang and
Chol-Jun Kang and
Hyon-Chol Choe and
Nam-Hyok Kim Correlation of electron density and bond
length to band gap for binary oxides and
halides . . . . . . . . . . . . . . . . e26022:1--e26022:??
Nidhi Vyas and
Bhawana Pandey and
Animesh Ojha and
Abhinav Grover Revisiting mechanistic studies on
dinitrogen reduction to ammonia by an
iron dinitrogen complex as nitrogenase
mimic . . . . . . . . . . . . . . . . . e26025:1--e26025:??
Ankita Joshi and
C. N. Ramachandran Optoelectronic and charge transport
properties of the complex of carbon
nanotube with perylene bisimide . . . . e26026:1--e26026:??
Junxia Cheng and
Hong Zhang and
Xinlu Cheng and
Shenjiang Wu Selective control of photoassociation of
alkaline earth dimers: a theoretical
study . . . . . . . . . . . . . . . . . e26027:1--e26027:??
Yongseon Kim Thermochemical investigation of Zr
doping in LiNi$_{8 \slash 12}$ Co$_{2
\slash 12}$ Mn$_{2 \slash 12}$O$_2$
based on phase equilibria simulation . . e26028:1--e26028:??
Taiji Nakamura and
Akira Imanishi and
Takako Kudo Planarity of ethylene/linear polyene
analogues focused on $ \pi $-electron
holding ability of the components . . . e26029:1--e26029:??
Anna Kaczmarek-Kedziera Influence of photodegradation and
surface modification on the
graphene--diclofenac physisorption
process . . . . . . . . . . . . . . . . e26030:1--e26030:??
Teobald Kupka and
Ma\lgorzata Leszczy\'nska and
Krzysztof Ejsmont and
Adrianna Mnich and
Ma\lgorzata Broda and
Karthick Thangavel and
Jakub Kaminský Phosphorus mononitride: a difficult case
for theory . . . . . . . . . . . . . . . e26032:1--e26032:??
Piotr Matczak and
Grzegorz Mlosto\'n and
Wolfgang Weigand Ferrocenyl hetaryl thioketones: a
computational study of their
conformational stability . . . . . . . . e26033:1--e26033:??
Daniel Baye Confinement of hydrogen atom with Dirac
equation . . . . . . . . . . . . . . . . e26034:1--e26034:??
Adebayo A. Adeniyi and
Jeanet Conradie Electronic effect of $ \beta
$-diketonato ligands on the redox
potential of fac and mer tris($ \beta
$-diketonato) iron(III) complexes: a
density functional theory study and
molecular electrostatic potential
analysis . . . . . . . . . . . . . . . . e26036:1--e26036:??
Franck Gam and
Ramiro Arratia-Pérez and
Samia Kahlal and
Jean-Yves Saillard and
Alvaro Muñoz-Castro Stabilizing heteroatom-centered $
16$-vertex group 11 tetrahedral
architectures: Bonding and structural
considerations toward versatile
endohedral species . . . . . . . . . . . e26038:1--e26038:??
Nan He and
Yanyan Zhu and
Zhenhua Zhu and
Yankai Yang and
Wenjing Zhang and
Donghui Wei and
Lingbo Qu and
Mingsheng Tang and
Hongsheng Chen A density functional theory study on
mechanisms of $ [4 + 2] $ annulation of
enal with $ \alpha $-methylene
cycloalkanone catalyzed by
N-heterocyclic carbene . . . . . . . . . e26039:1--e26039:??
Konstantin I. Maslakov and
Yury A. Teterin and
Mikhail V. Ryzhkov and
Aleksej J. Popel and
Anton Yu. Teterin and
Kirill E. Ivanov and
Stepan N. Kalmykov and
Vladimir G. Petrov and
Ian Farnan The nature of the chemical bond in
UO$_2$ . . . . . . . . . . . . . . . . . e26040:1--e26040:??
Hai-long Li and
Liang Bian and
Fa-qin Dong and
Mian-xin Song and
Wei-min Li and
Frank S. Riehle and
Xiao-qiang Jiang and
Yan-hui Lin and
Cheng-xia Wang and
Yu Li and
Wei-hui Luo First-principles calculation of
temperature-dependent electronic
transitions mechanism in V or Nb
substituted BiFeO$_3$ . . . . . . . . . e26041:1--e26041:??
Anjan Sadhukhan and
Sayantan Dutta and
Jayanta K. Saha Critical stability and quantum phase
transition of screened two-electron
system . . . . . . . . . . . . . . . . . e26042:1--e26042:??
Micheal Arockiaraj and
Joseph Clement and
Niko Tratnik Mostar indices of carbon nanostructures
and circumscribed donut benzenoid
systems . . . . . . . . . . . . . . . . e26043:1--e26043:??
Lan Lei and
Xianya Geng and
Shuchao Li and
Yingjun Peng and
Yuantian Yu On the normalized Laplacian of Möbius
phenylene chain and its applications . . e26044:1--e26044:??
Andrey Popov Small helium clusters formation . . . . e26045:1--e26045:??
Anjan Sadhukhan and
Sayantan Dutta and
Jayanta K. Saha Corrigendum: Critical stability and
quantum phase transition of screened
two-electron system . . . . . . . . . . e26084:1--e26084:??
Marek Cinal Comment on ``Depurated inversion method
for orbital-specific exchange
potentials'' . . . . . . . . . . . . . . e26101:1--e26101:??
D. M. Mitnik and
A. M. P. Mendez and
J. E. Miraglia Reply to ``Comment on `Depurated
Inversion Method for Orbital-Specific
Exchange Potentials'\,'' . . . . . . . . e26102:1--e26102:??
Terutaka Yoshizawa A mathematical discussion of Pons
Viver's implementation of Löwdin's spin
projection operator . . . . . . . . . . e26215:1--e26215:??