Last update:
Wed Nov 8 11:04:45 MST 2023
E. Romera and
J. S. Dehesa and
Toshikatsu Koga Analytical Schwartz Density Applied to
Heavy Two-Electron Ions . . . . . . . . 525--531
Alexei M. Frolov and
Vedene H. Smith, Jr. Exact Finite Series for the Few-Body
Auxiliary Functions . . . . . . . . . . 269--278
Humberto Soscun and
Javier Hernández and
Olga Castellano Ab initio study of the topology of the
charge distribution of
H$_3$SiO(H)AlH$_3$ conformers . . . . . 1--9
A. S. Shalabi and
E. M. Nour and
W. S. Abdel Halim Characterization of van der Waals
interaction potentials $ {D}_{4h} $ and
$ {T}_d $ configurations of He$_4$ . . . 10--22
Jikang Feng and
Aimin Ren and
Weiquan Tian and
Maofa Ge and
Zhiru Li and
Chiachung Sun and
Xuehe Zheng and
Michael C. Zerner Theoretical studies on the structure and
electronic spectra of some isomeric
fullerene derivatives C$_{60}$ O$_n$ $
(n = 2, 3)$ . . . . . . . . . . . . . . 23--43
Delano P. Chong and
Germán Cavigliasso Density functional calculation of
core-electron binding energies of
isomers of C$_3$ H$_6$ O$_2$ and C$_3$
H$_5$ NO . . . . . . . . . . . . . . . . 44--50
Neng-Wu Zheng and
Yu-Jie Sun and
Tao Wang and
Dong-Xia Ma and
Yi Zhang and
Wei Su Transition probability of lithium atom
and lithiumlike ions with weakest bound
electron wave functions and coupled
equations . . . . . . . . . . . . . . . 51--61
Cory C. Pye An ab initio investigation of lithium
ion hydration. II. Tetra- versus
hexacoordination and halide complexes 62--76
Xuefeng Wang and
Qi-Zong Qin Peroxide linkage N$_2$ O$_4$ molecule:
Prediction of new ONOONO isomers . . . . 77--82
N. Flocke and
T. G. Schmalz IPM approach to Hubbard model.
Applications and limitations of
restricted CI calculations to ground
states of some$ \pi $ networks
containing fused $5$- and $6$-membered
rings . . . . . . . . . . . . . . . . . 83--98
A. K. Das and
T. K. Ghosh and
D. Ray and
T. K. Mukherjee and
P. K. Mukherjee Radial and angular correlations in
doubly excited states: A time-dependent
perturbation approach . . . . . . . . . 99--104
Reinaldo Pis Diez Density functional study of small
molybdenum clusters . . . . . . . . . . 105--112
Anonymous Klaus Rüdenberg . . . . . . . . . . . . . 113--113
Michael C. Zerner Introduction: Klaus Rüdenberg . . . . . . 115--130
Anonymous List of participants . . . . . . . . . . 131--136
Ch. Kolczewski and
K. Fink and
V. Staemmler Ab initio calculation of the magnetic
exchange coupling in linear oxo-bridged
heterobinuclear complexes of titanium
(III), vanadium (III), and chromium
(III) . . . . . . . . . . . . . . . . . 137--147
Wolfhard Koch On Rüdenberg's integral approximations
and their unrestricted and combined use
in molecular orbital theories of
Hartree--Fock type . . . . . . . . . . . 148--160
Pinaki Chaudhury and
S. P. Bhattacharyya Stochastic construction of reaction
paths: A genetic algorithm-based
approach . . . . . . . . . . . . . . . . 161--168
Michael S. Lee and
Martin Head-Gordon Extracting polarized atomic orbitals
from molecular orbital calculations . . 169--184
Vladimír Sychrovský and
Petr \vCársky and
Hans Lischka B$_k$ approximation applied to the
multireference configuration interaction
method . . . . . . . . . . . . . . . . . 185--196
Piotr Skurski and
Maciej Gutowski and
Jack Simons On the possibility of binding of two
electrons to dipole potentials . . . . . 197--204
Tanja Van Mourik and
Thom H. Dunning, Jr. Gaussian basis sets for use in
correlated molecular calculations. VIII.
Standard and augmented sextuple zeta
correlation consistent basis sets for
aluminum through argon . . . . . . . . . 205--221
László Von Szentpály Modeling the charge dependence of total
energy and its relevance to
electrophilicity . . . . . . . . . . . . 222--234
Eugene S. Kryachko and
David R. Yarkony Diabatic bases and molecular properties 235--243
E. O. Steinborn and
H. H. H. Homeier and
I. Ema and
R. Lopez and
G. Ramírez Molecular calculations with $B$
functions . . . . . . . . . . . . . . . 244--251
Roman F. Nalewajski Integral constraint on the density
functional for nonadditive kinetic
energy in Kohn--Sham theory for
subsystems . . . . . . . . . . . . . . . 252--258
Thomas E. Sorensen and
Walter B. England Valence States of BeO: Feynman's Way . . 259--279
Ernst Joachim Weniger Addition theorems as three-dimensional
Taylor expansions . . . . . . . . . . . 280--295
Karina Sendt and
Timothy W. Schmidt and
George B. Bacskay Quantum chemical studies of the
potential energy surfaces and
vibrational frequencies of the $ \tilde
{X}({}^1 {A}^\prime) $, $ \tilde
{a}({}^3 {A}^{\prime \prime }) $ and $
\tilde {A}({}^1 {A}^{\prime \prime }) $
states of CHCl and CFCl . . . . . . . . 297--305
Björn Forsberg and
Zhi He and
Yuan He and
Dieter Cremer Convergence behavior of the
Mòller--Plesset perturbation series: Use
of Feenberg scaling for the exclusion of
backdoor intruder states . . . . . . . . 306--330
Morris Krauss Ab initio structures of metalloenzyme
active sites: Application to
metalloglutathione transferase . . . . . 331--340
Ryan M. Minikis and
Jan H. Jensen Toward a general theory of hydrogen
bonding: A study of hydrogen bonds
involving H$_2$ O and HF . . . . . . . . 341--358
M. Dolg and
W. Liu and
S. Kalvoda Performance of relativistic density
functional and ab initio pseudopotential
approaches for systems with high-spin
multiplicities: Gadolinium diatomics GdX
(X = H, N, O, F, P, S, Cl, Gd) . . . . . 359--370
Markus Pernpointner and
Peter Schwerdtfeger and
Bernd A. Hess Accurate electric field gradients for
the coinage metal chlorides using the
PCNQM method . . . . . . . . . . . . . . 371--384
Peter Fulde Ground-state wave functions and energies
of solids . . . . . . . . . . . . . . . 385--395
Takeshi Yanai and
Kazuhiro Ishida and
Haruyuki Nakano and
Kimihiko Hirao New algorithm for electron repulsion
integrals oriented to the general
contraction scheme . . . . . . . . . . . 396--406
O. V. Gritsenko and
P. R. T. Schipper and
E. J. Baerends Ensuring proper short-range and
asymptotic behavior of the
exchange-correlation Kohn--Sham
potential by modeling with a statistical
average of different orbital model
potentials . . . . . . . . . . . . . . . 407--419
P. Scheurer and
W. H. E. Schwarz Externally localized molecular orbitals:
A numerical investigation of
localization degeneracy . . . . . . . . 420--427
P. Scheurer and
W. H. E. Schwarz Continuous degeneracy of sets of
localized orbitals . . . . . . . . . . . 428--433
Michael W. Schmidt and
Mark S. Gordon and
Jerry A. Boatz Cubic fuels? . . . . . . . . . . . . . . 434--446
Pablo J. Bruna and
Friedrich Grein The electron-spin magnetic moments
($g$-factors) of C$_2^-$, N$_2^-$,
O$_2^-$, and F$_2^-$ and corresponding
M$^+$ X$_2^-$ radicals (M = alkali
metal) . . . . . . . . . . . . . . . . . 447--457
Javier Fdez. Sanz and
Carmen J. Calzado and
Antonio Márquez DFT \em versus CI determination of the
electron-transfer matrix element in some
case examples . . . . . . . . . . . . . 458--463
Michael P. Barnett Symbolic calculation of auxiliary
functions for molecular integrals over
Slater orbitals . . . . . . . . . . . . 464--472
Dirk Andrae and
Markus Reiher and
Juergen Hinze Numerical electronic structure
calculations for atoms. II. Generalized
variable transformation and relativistic
calculations . . . . . . . . . . . . . . 473--499
Yujun Zheng and
Xizhang Yi and
Daren Guan Rotationally inelastic molecule-surface
scattering: dynamical lie algebraic
method . . . . . . . . . . . . . . . . . 500--510
L. N. Kantorovich Application of the group function theory
to infinite systems . . . . . . . . . . 511--534
D. Belmiloud and
M. Jacon Rotation-vibration energy levels from
recent potential energy surfaces for the
ground electronic states of NO$_2$ and
H$_2$ O . . . . . . . . . . . . . . . . 535--540
Cheng Chen and
Shuang-Fuh Shyu Conformers and intramolecular hydrogen
bonding of the oxalic acid monomer and
its anions . . . . . . . . . . . . . . . 541--551
Dominique Dehareng and
Georges Dive and
Alec Moradpour Ab initio study of organic mixed valency 552--573
Kazuyoshi Tanaka and
Mayumi Okada and
Yuanhe Huang and
Takao Yoshii and
Akihiro Ito An instability condition for the
Hartree--Fock solution of the infinite
one-dimensional system with two-crossing
bands. I. Singlet-instability check of
metallic carbon nanotube . . . . . . . . 574--582
Anonymous The International Academy of Quantum
Molecular Science elected the following
new members . . . . . . . . . . . . . . 583--583
Jin-Quan Chen and
Peng-Dong Fan and
Josef Paldus Algebraic solutions for point groups:
Cubic groups $G$ in the group chain $ G
\supset T \supset D_2 \supset C_2$ . . . 585--599
L. E. Dardenne and
N. Makiuchi and
L. A. C. Malbouisson and
J. D. M. Vianna Multiplicity, instability, and SCF
convergence problems in Hartree--Fock
solutions . . . . . . . . . . . . . . . 600--610
Ivan Gutman and
Sandi Klav\vzar and
Amal Rajapakse Average distances in square-cell
configurations . . . . . . . . . . . . . 611--617
Zeynel Yalçìn and
Metìn Akta\cs and
Mehmet \cSìm\csek Exact solutions of the Schrödinger
equation for $^{1, 3}$ S states of the
atom with Fues-Kratzer-type potential 618--625
Simon Petrie Do branched structures exist for
cyanide-containing magnesium compounds?
Computational studies on a range of
mixed-ligand compounds XMg(CN) (X = F,
Cl, OH, SH, NH$_2$, CH$_3$, CN) . . . . 626--642
Peter Politzer and
Jane S. Murray and
Fakher Abu-Awwad Prediction of solvation free energies
from computed properties of solute
molecular surfaces . . . . . . . . . . . 643--647
N. Jayakumar and
P. Kolandaivel Studies of isomer stability using the
maximum hardness principle (MHP) . . . . 648--655
Deng Wensheng and
Gou Bingcong and
Han Lihong and
Li Qianshu Energies, fine structures, and
transition rates of the core-excited
states in BeII . . . . . . . . . . . . . 656--661
P. Kolandaivel and
N. Suba and
K. Senthilkumar Study of chemical bonding in H$_2$ and
HF molecules: Wave function and density
functional theory (DFT) parameters
approach . . . . . . . . . . . . . . . . 662--669
Howard E. Alper and
Peter Politzer Molecular dynamics simulations of the
temperature-dependent behavior of
aluminum, copper, and platinum . . . . . 670--676
Noriyuki Kurita and
Masahiro Araki and
Kenji Nakao and
Kinya Kobayashi Density functional study for stacking
energy of cytosine dimer: Ab initio MO
calculations based on Slater-type basis
set . . . . . . . . . . . . . . . . . . 677--685
Ying Xue and
Daiqian Xie and
Guosen Yan Density functional theory studies on
molecular structure and IR spectra of
$9$-methyladenine: A scaled quantum
mechanical force field approach . . . . 686--699
P. S. Kushwaha and
P. C. Mishra Relationship of hydrogen bonding energy
with electrostatic and polarization
energies and molecular electrostatic
potentials for amino acids: An
evaluation of the lock and key model . . 700--713
Fahmi Himo and
Leif A. Eriksson and
Margareta R. A. Blomberg and
Per E. M. Siegbahn Substituent effects on OH bond strength
and hyperfine properties of phenol, as
model for modified tyrosyl radicals in
proteins . . . . . . . . . . . . . . . . 714--723
Michael Meyer Ab initio study of flavonoids . . . . . 724--732
Marjan Vra\vcko and
Marjana Novi\vc and
Marko Perdih Chemometrical treatment of electronic
structures of $ 28 $ flavonoid
derivatives . . . . . . . . . . . . . . 733--743
Luciana J. O. Figueiredo and
O. A. C. Antunes Chemometric classification of HIV-$1$
protease inhibitors . . . . . . . . . . 744--755
Paul G. Mezey and
Kenichi Fukui and
Shigeru Arimoto Treatment of small deformations of
polyhedral shapes of functional group
distributions in biomolecules . . . . . 756--761
Notker Rösch and
Yngve Öhrn Introduction: Michael C. Zerner . . . . 1--2
Anonymous Bibliography of Michael C. Zerner . . . 3--15
Alexei A. Stuchebrukhov Ab initio calculations of long-distance
electron tunneling in organometallic
systems of biological origin . . . . . . 16--26
Arjan van der Vaart and
Kenneth M. Merz, Jr. Charge transfer in biologically
important molecules: comparison of
high-level ab initio and semiempirical
methods . . . . . . . . . . . . . . . . 27--43
Marek \vStrajbl and
Jan Florián and
Arieh Warshel Ab initio/LD studies of chemical
reactions in solution: Reference
free-energy surfaces for acylation
reactions occurring in serine and
cysteine proteases . . . . . . . . . . . 44--53
Gilda Loew Structure, spectra, and function of heme
sites . . . . . . . . . . . . . . . . . 54--70
Karl Jug and
Heiko Gerwens QCMEE study of the reductive
half-reaction of glucose oxidase . . . . 71--81
Andrew D. Daniels and
Gustavo E. Scuseria and
Ödön Farkas and
H. Bernhard Schlegel Geometry optimization of Kringle 1 of
plasminogen using the PM3 semiempirical
method . . . . . . . . . . . . . . . . . 82--89
Jooyoung Lee and
Adam Liwo and
Daniel R. Ripoll and
Jaroslaw Pillardy and
Jeffrey A. Saunders and
Kenneth D. Gibson and
Harold A. Scheraga Hierarchical energy-based approach to
protein-structure prediction: Blind-test
evaluation with CASP3 targets . . . . . 90--117
Juan Carlos Del Valle and
Michael Kasha and
Javier Catalán The singular coincidence of fluorescence
spectra of the anionic and cationic
species formed by the respective
deprotonated and protonated
pyrido-pyrrolo bases . . . . . . . . . . 118--127
Janusz Rak and
Alexander A. Voityuk and
Notker Rösch Energetics of the splitting of
pyrimidine photodimers induced by
electron transfer to rhodium(III)
complexes. A quantum chemical study . . 128--138
Ana Damjanovi\'c and
Thorsten Ritz and
Klaus Schulten Excitation energy trapping by the
reaction center of \em Rhodobacter
Sphaeroides . . . . . . . . . . . . . . 139--151
Arthur A. Low and
Michael B. Hall Benzene chromium tricarbonyl revisited:
Theoretical study of the structure and
dynamics of ($
\eta^6$-C$_6$H$_6$)Cr(CO)$_3$ . . . . . 152--160
I. Vedernikova and
E. Proynov and
D. Salahub and
A. Haemers Local atomic and orbital reactivity
indices from density functional
calculations for hydrogen-bonded
1,2-dihydroxybenzene . . . . . . . . . . 161--173
R. Sankararamakrishnan and
K. Konvicka and
E. L. Mehler and
H. Weinstein Solvation in simulated annealing and
high-temperature molecular dynamics of
proteins: A restrained water droplet
model . . . . . . . . . . . . . . . . . 174--186
Janet E. Del Bene and
John D. Watts Base properties of H$_2$CO in the
excited $^3 n \rightarrow \pi *$ state 187--191
Sylvio Canuto and
Kaline Coutinho From hydrogen bond to bulk: Solvation
analysis of the $n$-$ \pi $ * transition
of formaldehyde in water . . . . . . . . 192--198
M. Aida and
H. Yamataka and
M. Dupuis Critical assessment of the hybrid
QM/MM-pol-vib approach: Small water
clusters using polarizable flexible
water potentials . . . . . . . . . . . . 199--210
Agris Klimk\=ans and
Sven Larsson Vibrational model for electron transfer
in the limit of small activation
barriers . . . . . . . . . . . . . . . . 211--220
Solvejg Jòrgensen and
Kurt V. Mikkelsen Proton transfer reactions in solution 221--239
M. K. Shukla and
J. Leszczynski Investigations of the excited-state
properties of isocytosine: An ab initio
approach . . . . . . . . . . . . . . . . 240--254
Marshall D. Newton Modeling donor/acceptor interactions:
Combined roles of theory and computation 255--263
Jiabo Li and
Christopher J. Cramer and
Donald G. Truhlar Two-response-time model based on
CM2/INDO/S2 electrostatic potentials for
the dielectric polarization component of
solvatochromic shifts on vertical
excitation energies . . . . . . . . . . 264--280
Xiangzhu Li and
Josef Paldus Effect of spin contamination on the
prediction of barrier heights by
coupled-cluster theory: F $+$ H$_2$ $
\rightarrow $ HF $+$ H reaction . . . . 281--290
Tapan K. Ghanty and
Ernest R. Davidson Theoretical investigation of electronic
structure and ESR hyperfine parameters
for the CuH$^+$ molecule . . . . . . . . 291--300
Mauricio Coutinho-Neto and
Erik Deumens and
Yngve Öhrn Selective bond breaking in H+HOD
reaction . . . . . . . . . . . . . . . . 301--304
Jürgen Gauss and
John F. Stanton Equilibrium structure of LiCCH . . . . . 305--310
Laura Gagliardi and
Stefano Evangelisti and
Anders Bernhardsson and
Roland Lindh and
Björn O. Roos Dissociation reaction of N$_8$
azapentalene to 4N$_2$: A theoretical
study . . . . . . . . . . . . . . . . . 311--315
Viktor N. Staroverov and
Ernest R. Davidson Electron distributions in radicals . . . 316--323
Pablo J. Bruna and
Friedrich Grein Comparing electron-spin $g$-tensor
results of first-row radicals with those
of higher rows . . . . . . . . . . . . . 324--335
Peter Politzer and
Pat Lane Kohn--Sham studies of oxygen systems . . 336--340
Hiroshi Nakatsuji and
Zhen-Ming Hu Mechanism of methanol synthesis on
Cu(100) and Zn/Cu(100) surfaces:
Comparative dipped adcluster model study 341--349
John D. Head A vibrational analysis with Fermi
resonances for methoxy adsorption on
Cu(111) using ab initio cluster
calculations . . . . . . . . . . . . . . 350--357
John R. Sabin and
S. B. Trickey and
S. Peter Apell and
J. Oddershede Molecular shape, capacitance, and
chemical hardness . . . . . . . . . . . 358--366
David A. Micha and
Zhigang Yi Molecular photoexcitation in a medium:
Density operator approach . . . . . . . 367--375
Minhhuy Hô and
Hartmut L. Schmider and
Donald F. Weaver and
Vedene H. Smith, Jr. and
Robin P. Sagar and
Rodolfo O. Esquivel Shannon entropy of chemical changes: $
{S_N}_2 $ displacement reactions . . . . 376--382
Peder Thusgaard Ruhoff and
Mark A. Ratner Algorithms for computing Franck--Condon
overlap integrals . . . . . . . . . . . 383--392
Kevin L. Shuford and
Jeffrey L. Krause Quantum control of charge carriers in
quantum wells . . . . . . . . . . . . . 393--402
Andrés Cedillo and
Pratim K. Chattaraj and
Robert G. Parr Atoms-in-molecules partitioning of a
molecular density . . . . . . . . . . . 403--407
Dong-Kyun Seo and
Garegin Papoian and
Roald Hoffmann Generalized perturbational molecular
orbital (PMO) theory . . . . . . . . . . 408--420
Thomas R. Cundari and
Jun Deng and
Wentao Fu PM3(tm) parameterization using genetic
algorithms . . . . . . . . . . . . . . . 421--432
Yasuyuki Ishikawa and
Marius Jonas Vilkas and
Konrad Koc Relativistic multireference
Mòller--Plesset perturbation theory
calculations for siliconlike ions . . . 433--445
Jürgen Mählmann and
Martin Klessinger Zero-field splitting calculations based
on semiempirical MR-CI wave functions 446--453
Anders Broo Theoretical characterization of a
multifunctional electrooptical molecular
device: Photochemical ring-opening
mechanism of indolinospirobenzopyran . . 454--467
Hendrik J. Monkhorst On the wanderings of a quantum chemist
in the world of fusion power and
politics . . . . . . . . . . . . . . . . 468--472
Bodo Martin and
Peter Gedeck and
Timothy Clark Additive NDDO-based atomic
polarizability model . . . . . . . . . . 473--497
Anonymous List of participants . . . . . . . . . . 498--507
Anonymous Michael C. Zerner . . . . . . . . . . . ix--ix
A. Corella-Madueño and
R. A. Rosas and
J. L. Marín and
R. Riera Two-electron atomic systems confined
within spheroidal boxes . . . . . . . . 509--515
J.-P. Blaudeau and
S. R. Brozell and
S. Matsika and
Z. Zhang and
R. M. Pitzer Atomic orbital basis sets for use with
effective core potentials . . . . . . . 516--520
R. K. Nesbet Exchange and correlation energy in
density functional theory . . . . . . . 521--525
Erik Sjöqvist Degree of electron-nuclear entanglement
in molecular states . . . . . . . . . . 526--533
V. Gineityte Generalization of the Dewar formula for
total energies of molecules . . . . . . 534--543
Gregori Ujaque and
Feliu Maseras and
Agustí Lledós A comparative study of DFT and
traditional ab initio methodologies on
the OsO$_4$ molecule . . . . . . . . . . 544--551
Patrick Fischer Numerical solution of eigenvalue
problems by means of a wavelet-based
Lanczos decomposition . . . . . . . . . 552--562
Prakashan P. Korambath and
``Babu'' B. K. Singaraju and
Shashi P. Karna Ab initio molecular orbital theory study
of GaAs clusters: The geometry . . . . . 563--573
Rama K. Mishra and
Ying-Ting Lin and
Shyi-Long Lee Nonlinear optical study of the five IPR
isomers of C$_{78}$ generated by capping
C$_{72}$ through C$_6$ . . . . . . . . . 574--579
A. I. Panin and
A. V. Tulub Electronic structure of cations X\bond
OH$_2^+$ (X = C, N, O) . . . . . . . . . 580--588
R. C. Binning, Jr. and
Meng-Sheng Liao and
Carlos R. Cabrera and
Yasuyuki Ishikawa and
Hakim Iddir and
Renxuan Liu and
E. S. Smotkin and
Antonio J. Aldykiewicz, Jr. and
Deborah J. Myers Density functional calculations on CO
attached to Pt$_n$ Ru$_{(10 - n)}$ ($ n
= 6 {\rm - -}10$) clusters . . . . . . . 589--598
M. P. Béccar Varela and
M. C. Caputo and
M. B. Ferraro and
P. Lazzeretti and
M. C. Mariani and
D. Rial Some mathematical properties of gauge
transformations with respect to the
Coulomb gauge: Variational analysis of
an energy functional . . . . . . . . . . 599--606
Atri Mukhopadhyay On the structure of the Clifford algebra
unitary group adapted states in the
many-electron correlation problem . . . 607--614
Xiaoping Cao and
Yan Wang Analytical irreducible representation
bases of the single and double
icosahedral groups and their
applications . . . . . . . . . . . . . . 615--624
Michael S. Deleuze and
Barry T. Pickup and
David J. Wilton Calculation of molecular response
properties with the second-order coupled
perturbed electron propagator . . . . . 625--640
Henk Buck Symmetry restrictions as starting point
for the determination of geometric
representations and the dynamics of
cyclic$ \pi $ systems . . . . . . . . . 641--650
Viktor N. Staroverov and
Ernest R. Davidson Charge densities for singlet and triplet
electron pairs . . . . . . . . . . . . . 651--660
Mauricio Alcolea Palafox Scaling factors for the prediction of
vibrational spectra. I. Benzene molecule 661--684
David Robert and
Ramon Carbó-Dorca General trends in atomic and nuclear
quantum similarity measures . . . . . . 685--692
Josep Planelles and
Guillermo Peris and
Josef Paldus Reciprocal adjustment of approximate
coupled cluster and configuration
interaction approaches . . . . . . . . . 693--703
Adelio Matamala-Vásquez and
Josep Planelles Algebraic approach to the asymmetric
rigid rotor . . . . . . . . . . . . . . 704--709
Robert Ponec and
Alicia Torre and
Luis Lain and
Roberto C. Bochicchio Multicenter bonding in open-shell
systems. A nonlinear population analysis
approach . . . . . . . . . . . . . . . . 710--715
C. Amovilli and
N. H. March and
T. Gál and
Á. Nagy Force-balance and differential equation
for the ground-state electron density in
atoms and molecules . . . . . . . . . . 716--720
Adelio Matamala-Vásquez and
Jacek Karwowski Commutator perturbation method in the
study of vibrational-rotational spectra
of diatomic molecules . . . . . . . . . 721--726
Andreas Göller and
Ulrich-Walter Grummt Implementation of an NDDO/CI/SOS
approach for second-order
hyperpolarizabilities . . . . . . . . . 727--760
S. El-Taher and
Adel A. Mohamed Theoretical study on peroxyl radical
additions to methyl-substituted ethenes 761--771
P. C. Chen and
F. M. Chang Theoretical study on the molecular
structures of toluene,
para-fluorotoluene, para-chlorotoluene,
and 4-methylpyridine and their sixfold
internal rotational barriers . . . . . . 772--778
M. G. Marmorino and
J. C. Schug and
C. A. Beattie Lower bound problems and bounds to
atomic ionization energies . . . . . . . 779--784
J. F. Rivas-Silva and
L. Rodríguez-Merino and
M. Berrondo and
A. Flores-Riveros Ab initio calculations for absorption
and emission energies of alkali halide
crystals doped with thallium . . . . . . 785--790
Yoshishige Okuno Extension of solution-reaction-surface
description to examination of
nonequilibrium solvation effect for
microsolvated reaction . . . . . . . . . 791--796
Erik Deumens Book review . . . . . . . . . . . . . . 797--797
A. Svane and
W. M. Temmerman and
Z. Szotek and
J. Lægsgaard and
H. Winter Self-interaction-corrected
local-spin-density calculations for rare
earth materials . . . . . . . . . . . . 799--813
Stefan Kurth and
John P. Perdew Role of the exchange-correlation energy:
Nature's glue . . . . . . . . . . . . . 814--818
Paul Ziesche and
Jianmin Tao and
Michael Seidl and
John P. Perdew How correlation suppresses density
fluctuations in the uniform electron gas
of one, two, or three dimensions . . . . 819--830
D. R. Bowler and
I. J. Bush and
M. J. Gillan Practical methods for ab initio
calculations on thousands of atoms . . . 831--842
Michael Springborg Electronic and structural properties of
extended-chain compounds and polymers 843--858
E. B. Starikov Nucleic acids as objects of material
science: Importance of quantum chemical
and quantum mechanical studies . . . . . 859--870
D. Alf\`e and
G. A. de Wijs and
G. Kresse and
M. J. Gillan Recent developments in ab initio
thermodynamics . . . . . . . . . . . . . 871--879
N. E. Christensen and
D. L. Novikov Electronic structure of materials under
pressure . . . . . . . . . . . . . . . . 880--894
V. Milman and
B. Winkler and
J. A. White and
C. J. Pickard and
M. C. Payne and
E. V. Akhmatskaya and
R. H. Nobes Electronic structure, properties, and
phase stability of inorganic crystals: A
pseudopotential plane-wave study . . . . 895--910
S. F. Matar Local spin density functional
investigations of the chemical bonding
and of the magnetism in some uranium
ternary intermetallic systems: How
physics and chemistry can meet in the
solid state . . . . . . . . . . . . . . 911--926
M. Defranceschi Introduction . . . . . . . . . . . . . . v--v
F. Willaime and
A. Satta and
M. Nastar and
O. Le Bacq Electronic structure calculations of
vacancy parameters in transition metals:
Impact on the bcc self-diffusion anomaly 927--939
Leonard Kleinman and
D. M. Bylander Full potential calculations of the
spiral spin density wave ground state of
$ \gamma $-Fe . . . . . . . . . . . . . 940--950
Lucia Reining and
Olivia Pulci and
Maurizia Palummo and
Giovanni Onida First-principles calculations of
electronic excitations in clusters . . . 951--960
Sara López-Moraza and
Luis Seijo and
Zoila Barandiarán Structure and spectroscopy of Cr$^{3+}$
defects in KMgF$_3$, KZnF$_3$, and
CsCaF$_3$ crystals. An ab initio model
potential embedded cluster study . . . . 961--972
F. Bassani and
G. C. La Rocca and
V. M. Agranovich Organic-inorganic junctions and
microcavities: New effects and
applications . . . . . . . . . . . . . . 973--981
M. Gupta Electronic structure of hydrogen storage
materials . . . . . . . . . . . . . . . 982--990
Vanina Louis-Achille and
Laurent De Windt and
Mireille Defranceschi Electronic structure of minerals: The
apatite group as a relevant example . . 991--1006
Volker Eyert Basic notions and applications of the
augmented spherical wave method . . . . 1007--1031
C. Pisani and
R. Dovesi and
C. Roetti and
M. Caus\`a and
R. Orlando and
S. Casassa and
V. R. Saunders \sc Crystal and \sc Embed, two
computational tools for the ab initio
study of electronic properties of
crystals . . . . . . . . . . . . . . . . 1032--1048
N. H. March Electron theory related to mechanical
properties of condensed phases . . . . . 1049--1059
B. L. Burrows and
S. G. Davison Binomial Green functions . . . . . . . . 1--4
J. P. Colpa and
F. P. Temme Schur functions over polyhedral
lattice-point models: Contrasts in
determinacy criteria for $ ((\lambda_1
\lambda_2) \vdash n) $ vs. $ ((\lambda_1
\lambda_2, \cdots, \lambda_{m \leq (n /
2)}) \vdash n) $ partite SU($m$) $
\times $ \cal S$_n$ group embeddings:
SU($m$) $ \times $ \cal S$_8$ $
\downarrow $ \cal D$_4$ spin symmetry of
[H$^{11}$B] . . . . . . . . . . . . . . 5--14
J. C. Pinheiro and
F. E. Jorge and
E. V. R. de Castro An improved generator coordinate
Hartree--Fock method applied to the
choice of contracted Gaussian basis sets
for first-row diatomic molecules . . . . 15--23
Fabio E. Penotti On the identification of
symmetry-forbidden spin subspaces for
configurations employing nonorthogonal
orbitals . . . . . . . . . . . . . . . . 24--31
Dongju Zhang and
Bingyou Zhuang and
Dacheng Feng and
Chengbu Liu Theoretical study of self-exchange
electron-transfer reactions for the
M(H$_2$O) (M = V, Cr, Mn, and Fe)
systems . . . . . . . . . . . . . . . . 32--41
Willian R. Rocha and
Wagner B. De Almeida Insertion reaction of propene into
Rh\bondH bond in HRh(CO)(PH$_3$)$_2$
(C$_3$ H$_6$) compound: A density
functional study . . . . . . . . . . . . 42--51
Rafie H. Abu-Eittah and
Yahya M. Ibrahim Experimental and theoretical study of
the electronic absorption spectra of
some 1,2-benzoquinone diazides:
Closed-open tautomerism . . . . . . . . 52--62
Brian T. Sutcliffe Book review . . . . . . . . . . . . . . 63--64
Neil S. Sullivan Book review . . . . . . . . . . . . . . 65--66
Neil S. Sullivan Book review . . . . . . . . . . . . . . 67--68
Anonymous Erratum . . . . . . . . . . . . . . . . 69--69
F. P. Temme Cayleyan \cal S$_n$-encoded SU(2)$
\times $\cal S$_n$ $ \downarrow {\cal
{G}}$ embeddings: Nuclear spin
permutation symmetries via polyhedral
lattice-point models, for modulo-$i$ $
\chi ({\cal {C}}_i({\cal {S}}_n
\downarrow {\cal G}))$ combinatorial
invariance sets . . . . . . . . . . . . 71--82
J. Fernández Rico and
J. J. Fernández and
I. Ema and
R. López and
G. Ramírez Master formulas for two- and
three-center one-electron integrals
involving Cartesian GTO, STO, and BTO 83--93
Jinshan Li and
Heming Xiao and
Haishan Dong Theoretical study on intermolecular
interaction of epoxyethane dimer . . . . 94--98
M. A. Mora and
Laura Galicia and
Humberto Vázquez Electronic structure and conformation of
aniline and meta-chloroaniline dimers 99--111
Yuan-Jie Ye and
Yan Jiang Electronic structures and long-range
electron transfer through DNA molecules 112--130
H. Reis and
M. G. Papadopoulos and
I. Boustani DFT calculations of static dipole
polarizabilities and
hyperpolarizabilities for the boron
clusters B$_n$ ($ n = 3 {\rm - -}8, 10$) 131--135
J. Fernández Rico and
J. J. Fernández and
R. López and
G. Ramírez Molecular integrals for Gaussian and
exponential-type functions: Shift
operators . . . . . . . . . . . . . . . 137--145
I. I. Guseinov and
B. A. Mamedov On the calculation of arbitrary
multielectron molecular integrals over
Slater-type orbitals using recurrence
relations for overlap integrals I.
Single-center expansion method . . . . . 146--152
Shuhua Li and
Jing Ma and
Yuansheng Jiang Pair-correlated configuration
interaction method and its approximate
version for solving the electron
correlation problem in molecules . . . . 153--167
Roman F. Nalewajski Charge sensitivities of the externally
interacting open reactants . . . . . . . 168--178
Henk Buck Odd-membered C$_2 v$ $ \pi $-cyclic
mono- and dications with internal
cross-linking. A Hückel approach for the
description of antiaromaticity . . . . . 179--185
Zhengyu Zhou and
Aiping Fu and
Dongmei Du Studies on density functional theory for
the electron-transfer reaction mechanism
between M-C$_6$H$_6$ and
M$^+$-C$_6$H$_6$ complexes in the gas
phase . . . . . . . . . . . . . . . . . 186--194
Benjamin B. Braunheim and
Carey K. Bagdassarian and
Vern L. Schramm and
Steven D. Schwartz Quantum neural networks can predict
binding free energies for enzymatic
inhibitors . . . . . . . . . . . . . . . 195--204
Yngve Öhrn and
John R. Sabin Michael Charles Zerner . . . . . . . . . 205--205
Tidjani Négadi On the planar periodic table . . . . . . 206--211
Werner Obermayr Method for performing LCAO band
structure calculations in crystalline
solids: Application to rubidium . . . . 212--225
Clifford E. Dykstra and
Ernest R. Davidson Enhanced second-order treatment of
electron pair correlation . . . . . . . 226--236
Yue Wu and
Hong Gang Zhao and
Xiaoping Liu and
Jiping Li and
Kaihai Yang and
Hong Bin He Evaluation of molecular moments by three
methods . . . . . . . . . . . . . . . . 237--244
Ming Li and
Rugang Xie and
Changwei Hu and
Xin Wang and
Anmin Tian Quantum chemical study on
enantioselective reduction of aromatic
ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. Part
1. Structures and properties of
catalysts . . . . . . . . . . . . . . . 245--251
Ming Li and
Rugang Xie and
Shuanghe Tian and
Anmin Tian Quantum chemical study on
enantioselective reduction of aromatic
ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. Part
2. Structures of catalyst-borane-ketone
adducts . . . . . . . . . . . . . . . . 252--260
Ming Li and
Rugang Xie and
Xairong Hu and
Anmin Tian Quantum chemical study on
enantioselective reduction of aromatic
ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. Part
3. Structures of catalyst-alkoxyborane
adducts . . . . . . . . . . . . . . . . 261--268
Yuhui Lu and
Daiqian Xie and
Guosen Yan A potential energy surface for the
electronic ground state of CO$_2$ . . . 269--280
Yu-Fang Zhou and
Cheng-Bu Liu Ab initio study of ice catalyzation of
HOCl + HCl reaction . . . . . . . . . . 281--284
Hua Liang Jiang and
Xiao Qin Huang and
Suo Bao Rong and
Xiao Min Luo and
Jian Zhong Chen and
Yun Tang and
Kai Xian Chen and
You Cheng Zhu and
Wen Qiao Jin and
Zhi Qiang Chi and
Ru Yun Ji and
Yang Cao Theoretical studies on opioid receptors
and ligands. I. Molecular modeling and
QSAR studies on the interaction
mechanism of fentanyl analogs binding
to$ \mu $-opioid receptor . . . . . . . 285--293
Benhui Yang and
Keli Han and
Shiliang Ding Dynamical Lie algebraic approach to
energy transfer of the scattering system
A + BC . . . . . . . . . . . . . . . . . 295--302
Eugene S. Kryachko Explicit expression for the leaky
aquifer function . . . . . . . . . . . . 303--305
L. N. Kantorovich Derivation of atomistic models for
lattices consisting of weakly
overlapping structural elements . . . . 306--330
Shu-Chung Liu and
Li-Da Tong and
Yeong-Nan Yeh Trees with the minimum Wiener number . . 331--340
Zhixin Qian and
Viraht Sahni Time-dependent differential virial
theorems . . . . . . . . . . . . . . . . 341--347
David M. Bishop and
Ahmed Bouferguene Visualization of electronic and
vibrational polarizabilities and
hyperpolarizabilities . . . . . . . . . 348--377
Fabio E. Penotti On the electronic structure of Li$_2$
(X$^1$) and its changes with
internuclear distance . . . . . . . . . 378--397
Kailas Dasharath Sonawane and
Uddhavesh Bhaskar Sonavane and
Ravindra Tewari Conformational flipping of the N(6)
substituent in diprotonated
N$_6$-(N-glycylcarbonyl)adenines: The
role of N(6)H in purine-ring-protonated
ureido adenines . . . . . . . . . . . . 398--405
Jacob Katriel Many-particle Dirac identities for
arbitrary elementary spins . . . . . . . 407--411
Kenneth G. Dyall Relativistic electric and magnetic
property operators for two-component
transformed Hamiltonians . . . . . . . . 412--421
Aimin Ren and
Jikang Feng and
Xiuyun Sun and
Wei Li and
Weiquan Tian and
Chiachung Sun and
XueHe Zheng and
Michael C. Zerner Theoretical investigation of the
heterofullerenes C$_{59}$ N and C$_{69}$
N and their dimers . . . . . . . . . . . 422--436
A. Salam Retarded intermolecular interactions
involving diamagnetic molecules . . . . 437--442
Lixin Zhou and
Chaoyong Mang and
Yongfan Zhang and
Shengchang Xiang and
Zunxing Huang Theoretical predictions of the
structure, gas-phase acidity, and
aromaticity of tetrathiosquaric acid . . 443--449
Janos J. Ladik Theoretical considerations on oncogene
activation by chemical carcinogens and
antioncogene inactivation by ionizing
radiations: possibilities of hindrance
of the initiation of cancer in the cell 450--458
Wen-Ge Han and
Marcus Elstner and
K. J. Jalkanen and
Thomas Frauenheim and
Sándor Suhai Hybrid SCC-DFTB/molecular mechanical
studies of H-bonded systems and of $
{N}$-acetyl-(L-Ala)$_n$ $ {N}^\prime
$-methylamide helices in water solution 459--479
John Avery and
Rune Shim Core ionization energies of atoms and
ions calculated using the generalized
Sturmian method . . . . . . . . . . . . 1--7
Luis A. Montero and
José Molina and
Jürgen Fabian Multiple minima hypersurfaces of water
clusters for calculations of association
energy . . . . . . . . . . . . . . . . . 8--16
Tao Wu and
Xian-Yang Chen and
Jian-Bo Peng and
Chang-Sheng Shen and
Guan-Zhi Ju and
Quan Ju Isomers of SiCl$_3$ Li . . . . . . . . . 17--24
Xue Dong Gong and
Ya Lin Lu and
He Ming Xiao and
Kong Chang Chen and
He Tian Theoretical studies on the conformations
and properties of phenylazonaphthalenes 25--33
Carlos Quintanar and
Marco Garcia and
Mayra Martinez and
Miguel Castro and
J. L. Boldu and
Eduardo Muñoz and
Peter R. Taylor Density functional embedding approach to
the Mn impurities in NaBr crystals . . . 34--46
B. R. Wu and
S.-L. Lee Effect of spin polarization for hydrogen
adsorbed on Si(111)(1$ \times $1)
surface: First-principles calculations 47--55
S. Olszewski and
M. Baszczak and
T. Kwiatkowski Effect of dimensionality of a crystal
lattice on the properties of a localized
impurity . . . . . . . . . . . . . . . . 57--74
F. Arias de Saavedra and
E. Buendía and
F. J. Gálvez and
A. Sarsa Two-body densities and effective
potentials . . . . . . . . . . . . . . . 75--81
Eric Canc\`es and
Claude Le Bris Can we outperform the DIIS approach for
electronic structure calculations? . . . 82--90
Valerio Magnasco and
Arnaldo Rapallo New translation method for STOs and its
application to calculation of two-center
two-electron integrals . . . . . . . . . 91--100
Youichi Ishikawa and
Kiyoshi Kishi Molecular orbital approach to odor
molecules: Normal fatty acids and
cyclamenaldehydes . . . . . . . . . . . 101--108
Youichi Ishikawa and
Kiyoshi Kishi Molecular orbital approach to possible
discrimination of musk odor intensity 109--119
Thomas Herz and
Peter Otto and
Timothy Clark On the band gap in peptide $ \alpha
$-helices . . . . . . . . . . . . . . . 120--124
Michael C. Böhm and
Christoph Saal Quantum statistical analysis of
superconductivity, fractional quantum
Hall effect, and aromaticity . . . . . . 125--162
Ramon Carbó-Dorca Stochastic transformation of quantum
similarity matrices and their use in
quantum QSAR (QQSAR) models . . . . . . 163--177
Chandan Kumar Mondal and
S. P. Bhattacharyya Photodetachment dynamics of closed-shell
anions: Effects of perturbation by a
strong neighboring dipole . . . . . . . 178--189
Toshiyuki Takayanagi and
Yuzuru Kurosaki and
Keiichi Yokoyama Ab initio calculations for the N($^2$D)
$+$ CH$_4$ reaction: Does the N($^2$D)
atom really insert into CH bonds of
alkane molecules? . . . . . . . . . . . 190--197
J. F. Rivas-Silva and
S. Durand-Niconoff and
T. M. Schmidt and
M. Berrondo Theoretical explanation of the quenching
of luminescence in cerium-doped
ytterbium oxyorthosilicate . . . . . . . 198--203
Zhixin Qian and
Viraht Sahni Proof of finiteness of Kohn--Sham theory
electron interaction potential at the
nucleus of atoms . . . . . . . . . . . . 205--208
Anguang Hu and
Markus Staufer and
Uwe Birkenheuer and
Valentin Igoshine and
Notker Rösch Analytical evaluation of pseudopotential
matrix elements with Gaussian-type solid
harmonics of arbitrary angular momentum 209--221
Srinivasan S. Iyengar and
Gustavo E. Scuseria and
Andreas Savin Bounding the extrapolated correlation
energy using Padé approximants . . . . . 222--234
Miloslav Znojil New perturbation method with the
matching of wave functions . . . . . . . 235--242
K. Strasburger Why Hylleraas-type functions failed to
predict the existence of PsLi$^+$ and
$^{2, 3}$ PsHe$^+$ ? . . . . . . . . . . 243--252
Michael C. Zerner and
Walter M. F. Fabian and
Renate Dworczak and
Dietmar W. Kieslinger and
Gert Kroner and
Hans Junek and
Max E. Lippitsch Nonlinear optical properties of
dicyanomethylene-derived heteroaromatic
dyes: Semiempirical molecular orbital
calculations and experimental
investigations . . . . . . . . . . . . . 253--266
Anjana Sinha SWKB formalism for confined quantum
systems . . . . . . . . . . . . . . . . 267--273
Sinan Akpinar and
Fahrettin Gogtas and
Niyazi Bulut and
Abdulkadir Yildiz A quantum wave packet study of He-H$_2$
inelastic scattering . . . . . . . . . . 274--279
Roberto C. Bochicchio and
Horacio Grinberg Self-energy fields solutions to the
generalized reduced Liouville equation
in the perturbative approach . . . . . . 280--290
WeiQuan Tian and
AiMin Ren and
JiKang Feng and
JingFu Guo and
ChiaChung Sun Theoretical study on the structures and
electronic spectra of C$_{120}$O$_n$ ($
n = 1, 2$) . . . . . . . . . . . . . . . 291--307
Sambhu N. Datta and
Anirban Misra and
R. Vinodhkumar High-spin behavior of molecular crystals
and extended$ \pi $ systems . . . . . . 308--324
Christer Enkvist and
Yingkai Zhang and
Weitao Yang Density functional study of a weakly
hydrogen-bonded benzene-ammonia complex:
The importance of the exchange
functional . . . . . . . . . . . . . . . 325--329
S. Daul and
I. Ciofini and
C. Daul and
Steven R. White Full-CI quantum chemistry using the
density matrix renormalization group . . 331--342
Xue-Shen Liu and
Xiao-Yan Liu and
Zhong-Yuan Zhou and
Pei-Zhu Ding and
Shou-Fu Pan Numerical solution of one-dimensional
time-independent Schrödinger equation by
using symplectic schemes . . . . . . . . 343--349
Zhao-Xu Chen and
Heming Xiao Impact sensitivity and activation energy
of pyrolysis for tetrazole compounds . . 350--357
Arvids Stashans and
Henry Pinto Hole polarons in pure BaTiO$_3$ studied
by computer modeling . . . . . . . . . . 358--366
Adel A. Mohamed Conformations and rotational barriers of
2,2$ \prime $-bithiazole and 4,4$ \prime
$-dimethyl-2,2$ \prime $-bithiazole
semiemperical, ab initio, and density
functional theory calculations . . . . . 367--377
Anonymous Books received . . . . . . . . . . . . . 378--378
Dulal C. Ghosh and
Jibanananda Jana and
Raka Biswas Quantum chemical study of the umbrella
inversion of the ammonia molecule . . . 1--26
Cheng Chen Theoretical study of synthetic reaction
of tetrazole and tetrazolate anion . . . 27--37
Yongfang Zhao and
Xiaogong Jing and
Mingyu Zhang Ab initio pseudopotential study of M$_2$
As$^-$ and M$_2$ Br$^+$ (M = Cu, Ag, Au) 38--43
Guilin Duan and
Vedene H. Smith, Jr. and
Donald F. Weaver A data mining and ab initio study of the
interaction between the aromatic and
backbone amide groups in proteins . . . 44--60
S. Olszewski and
M. Baszczak and
T. Kwiatkowski Effect of dimensionality of a crystal
lattice on the properties of a localized
impurity . . . . . . . . . . . . . . . . 61--78
Miguel Castro and
Janos Ladik Introduction . . . . . . . . . . . . . . 79--79
Miguel Castro Panel discussion: on ``The status of the
theory of chemical reactions,'' Third
CISTCP, Mexico City, November 8--13,
1999 . . . . . . . . . . . . . . . . . . 80--84
Anonymous List of participants . . . . . . . . . . 85--95
E. Rosta and
P. R. Surján Interaction of chemical bonds. V.
Perturbative corrections to geminal-type
wave functions . . . . . . . . . . . . . 96--104
Tzonka Mineva and
Nino Russo and
Marirosa Toscano Odd-even alternation of global
hardnesses in the Na$_n$ ($ n = 2 {\rm -
-}9$) clusters . . . . . . . . . . . . . 105--109
R. Lefebvre Resonant tunneling in the presence of
two electric fields: One static and the
other oscillating . . . . . . . . . . . 110--116
Masataka Nagaoka and
Takuya Okamoto and
Yutaka Maruyama Internal temperature concept for
fast-transient dynamics of chemical
species in solution . . . . . . . . . . 117--124
I. P. Zaragoza and
J. M. Martínez-Magadán and
R. Santamaria and
D. Dixon and
M. Castro DFT study of the interaction of the
HZSM-5 zeolite with the benzene molecule 125--132
V. G. Yarzhemsky Space-group approach to the nodal
structure of superconducting order
parameter in ferromagnetic and
antiferromagnetic materials . . . . . . 133--140
Emilio Orgaz and
Mich\`ele Gupta Chemical bonding features of the ternary
alkali metal platinum and palladium
hydrides . . . . . . . . . . . . . . . . 141--152
Wolfgang Förner Spectra of charged solitons and
temperature dependence of the mobility
of neutral solitons in
trans-polyacetylene . . . . . . . . . . 153--183
Peter Politzer and
Monica C. Concha and
Jane S. Murray Density functional study of dimers of
dimethylnitramine . . . . . . . . . . . 184--192
N. H. March Bond stretching and electronic
correlation in relation to mechanical
and tribological properties of solids 193--200
Gongyi Hong and
Michael Dolg and
Lemin Li Scalar-relativistic density functional
and ab initio pseudopotential study of
zero-valent $d$ and $f$ metal bis-$
\eta^6$-benzene sandwich complexes
M(C$_6$ H$_6$)$_2$ (M = Sc, Ti, Y, Zr,
La, Lu, Hf, Th, U) . . . . . . . . . . . 201--209
Peter Saalfrank Quantum dynamics of laser- and
field-induced desorption of molecules
from metal surfaces . . . . . . . . . . 210--219
Francisco J. Tenorio and
Juvencio Robles On the stability and reactivity of C-Si
heterofullerenes . . . . . . . . . . . . 220--226
P. Geerlings and
F. De Proft HSAB principle: Applications of its
global and local forms in organic
chemistry . . . . . . . . . . . . . . . 227--235
H. Safouhi and
P. E. Hoggan New method of rapid and accurate
evaluation for multicenter bielectronic
integrals over B functions . . . . . . . 236--248
B. Molina and
L. E. Sansores Electronic structure of Ge$_3$ N$_4$
possible structures . . . . . . . . . . 249--257
N. Mireles and
R. Salcedo and
L. E. Sansores and
A. Martínez Theoretical description of aromaticity
in superphane cages . . . . . . . . . . 258--263
David Robert and
Lluís Amat and
Ramon Carbó-Dorca Quantum similarity QSAR: Study of
inhibitors binding to thrombin, trypsin,
and factor Xa, including a comparison
with CoMFA and CoMSIA methods . . . . . 265--282
Ian P. Grant and
Harry M. Quiney Application of relativistic theories and
quantum electrodynamics to chemical
problems . . . . . . . . . . . . . . . . 283--297
A. Cruz and
V. Bertin and
M. Castro A theoretical study for the
Pt$_3$-ethylene molecule interaction . . 298--306
Alfonso T. García-Sosa and
Miguel Castro Density functional study of FeO$_2$,
FeO, and FeO . . . . . . . . . . . . . . 307--319
I. G. Kaplan and
J. Soullard Calculation of Zn-doped Y ceramics by
the electron-correlated embedded-cluster
method . . . . . . . . . . . . . . . . . 320--326
Marco Zaider and
Albert Y. C. Fung and
Jingdong Li and
J. Ladik From track structure to stochastic
chemistry and DNA damage:
Microdosimetric perspective . . . . . . 327--340
T. C. Collins and
D. F. Scofield Quantum dynamical manifolds. 4.
High-temperature superconductors . . . . 341--368
D. F. Scofield Quantum dynamical manifolds 5. Hydrogen
mass-spacetime . . . . . . . . . . . . . 369--393
David A. Micha Density matrix theory and computational
aspects of quantum dynamics in active
medium . . . . . . . . . . . . . . . . . 394--405
R. Gómez-Balderas and
J. M. Martínez-Magadán and
R. Santamaria and
C. Amador Promotional effect of Co or Ni impurity
in the catalytic activity of MoS$_2$: An
electronic structure study . . . . . . . 406--415
B. Bor\vstnik From interactions to structures and
thermodynamic properties . . . . . . . . 416--424
Anik Peeters and
C. Van Alsenoy and
M.-L. Zhang and
V. E. Van Doren On the use of supermolecule model for
calculation of Young's modulus of
crystalline polymers . . . . . . . . . . 425--431
L. P. Schulz Algebraic criteria on chemical compound
saturation and unsaturation . . . . . . 432--438
Pablo A. Denis and
Oscar N. Ventura Density functional investigation of
atmospheric sulfur chemistry. I.
Enthalpy of formation of HSO and related
molecules . . . . . . . . . . . . . . . 439--453
Z. R. Xu and
A. J. C. Varandas Geometric phase effect in isotopomers of
X$_3$ systems: Use of a split basis
technique for the cone states of HD$_2$ 454--460
Carlos F. Bunge and
Eugenio Ley-Koo and
Rocio Jáuregui Variational incorporation of
negative-energy orbitals in relativistic
electronic structure calculations . . . 461--470
Josep M. Luis and
Beno\^\it Champagne and
Bernard Kirtman Calculation of static zero-point
vibrational averaging corrections and
other vibrational curvature
contributions to polarizabilities and
hyperpolarizabilities using
field-induced coordinates . . . . . . . 471--479
R. A. Jishi and
C. T. White and
J. W. Mintmire Endohedral selenium chains in carbon,
boron nitride, and BC$_2$ N nanotubes 480--485
L. Zülicke and
R. Neumann and
Ch. Zuhrt and
J. Schretter Intramolecular dynamics of cationic van
der Waals complexes: Case study of
ArHCl$^+$ . . . . . . . . . . . . . . . 486--498
Pablo De La Mora and
Gustavo Tavizón A theoretical study of the magnetic
properties of the infinite-layer
superconductor . . . . . . . . . . . . . 499--506
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 507--507
Anonymous List of participants . . . . . . . . . . 508--533
M. Petersilka and
E. K. U. Gross and
Kieron Burke Excitation energies from time-dependent
density functional theory using exact
and approximate potentials . . . . . . . 534--554
Zhixin Qian and
Viraht Sahni Analytical properties of the Kohn--Sham
theory exchange and correlation energy
and potential via quantal density
functional theory . . . . . . . . . . . 555--566
Sven Krüger and
Thomas J. Seemüller and
Alexander Wörndle and
Notker Rösch Properties of isomers of the cluster
Ni$_8$ from density functional studies 567--574
Imad Ladadwa and
Sabre Kais Critical behavior of electron impact
ionization of atoms . . . . . . . . . . 575--581
René Fournier and
Nan Jiang Model Hamiltonians derived from
Kohn--Sham theory . . . . . . . . . . . 582--590
Jian Wang and
Alexei A. Stuchebrukhov DFT calculation of electron tunneling
currents: Real-space (grid) molecular
orbitals vs. Gaussian-type molecular
orbitals . . . . . . . . . . . . . . . . 591--597
Wanda Andreoni and
Alessandro Curioni and
Henrik Grönbeck Density functional theory approach to
thiols and disulfides on gold: Au(111)
surface and clusters . . . . . . . . . . 598--608
L. Perez-Marín and
M. Castro and
E. Otazo-Sánchez and
G. A. Cisneros Density functional study of molecular
recognition and reactivity of thiourea
derivatives used in sensors for heavy
metal polluting cations . . . . . . . . 609--622
Luis Seijo and
Zoila Barandiarán and
Donald S. McClure Ab initio model potential embedded
cluster calculation of the absorption
spectrum of Cs$_2$GeF$_6$:Mn$^{4+}$.
Large discrepancies between theory and
experiment . . . . . . . . . . . . . . . 623--635
Sergey I. Gorelsky and
A. B. P. Lever Metastable states of ruthenium (II)
nitrosyl complexes and comparison with
[Fe(CN)$_5$ NO]$^{2-}$ . . . . . . . . . 636--645
Akifumi Oda and
Hidemi Nagao and
Yasutaka Kitagawa and
Yasuteru Shigeta and
Kizashi Yamaguchi Theoretical studies on magnetic behavior
in clusters by the genetic algorithms 646--656
C. de la Portilla and
A. Cruz and
H. Luna-García and
E. Poulain and
V. Bertin and
S. Castillo Theoretical study of interaction of
small clusters of IrPt with H$_2$ . . . 657--663
S. Yamanaka and
D. Yamaki and
Y. Shigeta and
H. Nagao and
Y. Yoshioka and
N. Suzuki and
K. Yamaguchi Generalized spin density functional
theory for noncollinear molecular
magnetism . . . . . . . . . . . . . . . 664--671
S. P. Kwasniewski and
M. S. Deleuze and
J. P. François Optical properties of trans-stilbene
using semiempirical and time-dependent
density functional theory: A comparative
study . . . . . . . . . . . . . . . . . 672--680
Y. Takano and
T. Onishi and
Y. Kitagawa and
T. Soda and
Y. Yoshioka and
K. Yamaguchi Density functional and
post-Hartree--Fock studies on effective
exchange interaction of $d$-$ \pi $-$d$
conjugated systems involving
$m$-phenylene-type bridge . . . . . . . 681--691
N. H. March Phase transitions in insulating
molecular fluids and in assemblies of
charged particles . . . . . . . . . . . 692--700
D. Yamaki and
Y. Shigeta and
S. Yamanaka and
H. Nagao and
K. Yamaguchi MP2, Tamm--Dancoff, and RPA methods
based on the generalized HF solution . . 701--707
Q.-M. Zhang and
Huimin Cai and
Zhenyu Zhang Ab initio studies of Ge addimers on the
Si(100) surface . . . . . . . . . . . . 708--712
Sven Larsson and
Agris Klimk\=ans Localization, conductivity, and
superconductivity . . . . . . . . . . . 713--720
Hidemi Nagao and
Masamichi Nishino and
Yasuteru Shigeta and
Yasunori Yoshioka and
Kizashi Yamaguchi Theoretical studies on superconducting
and other phases: Triplet
superconductivity, ferromagnetism, and
ferromagnetic metal . . . . . . . . . . 721--732
D. J. Keffer and
J. W. Mintmire Efficient parallel algorithms for
molecular dynamics simulations using
variable charge transfer electrostatic
potentials . . . . . . . . . . . . . . . 733--742
Xiangzhu Li and
Josef Paldus Truncated version of the reduced
multireference coupled-cluster method
with perturbation selection of higher
than pair clusters . . . . . . . . . . . 743--756
K. Kowalski and
P. Piecuch Complete set of solutions of the
generalized Bloch equation . . . . . . . 757--781
Holger Meissner and
Josef Paldus Direct iterative solution of the
generalized Bloch equation. V.
Application to N$_2$ . . . . . . . . . . 782--798
D. Brandell and
M. Klintenberg and
A. Aabloo and
J. O. Thomas Calculation of the optical absorption
spectrum of ErCl$_3$ in poly(ethylene
oxide) (PEO) . . . . . . . . . . . . . . 799--806
Michael Rohlfing Excited states of molecules from Green's
function perturbation techniques . . . . 807--815
Alexandre Mayer and
Mark J. Hagmann and
Jean-Pol Vigneron Quantum mechanical theory of electronic
photon-stimulated field emission by
transfer matrices and Green's functions 816--823
J. C. Boettger and
A. K. Ray All-electron LCGTO calculations for
uranium dioxide . . . . . . . . . . . . 824--830
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Electron propagator calculations on
uracil and adenine ionization energies 831--835
V. G. Zakrzewski and
O. Dolgounitcheva and
J. V. Ortiz Efficient electron propagator algorithms
for shakeup final states: Anthracene and
acridine . . . . . . . . . . . . . . . . 836--841
H. W. Jones and
J. L. Jain Eigenvalues to arbitrary precision for
one-dimensional Schrödinger equations by
the shooting method using integer
arithmetic . . . . . . . . . . . . . . . 842--847
Gustavo A. Arteca and
O. Tapia Relative measure of geometrical
entanglement to study folding-unfolding
transitions. Application to analysis of
molecular dynamics trajectories of
proteins \em in vacuo . . . . . . . . . 848--855
Joseph G. Fripiat and
Isabelle Flamant and
Frank E. Harris and
Joseph Delhalle Computational aspects of polymer band
structure calculations by the Fourier
space restricted Hartree--Fock method 856--862
Denis Jacquemin and
Beno\^\it Champagne Optimizing the geometry of stereoregular
polymers. III. Polyyne and the basis set
quasi-linear dependence . . . . . . . . 863--870
Olivier Quinet and
Beno\^\it Champagne Hybridization effect upon the
vibrational second hyperpolarizability:
An ab initio study of acetylene,
ethylene, and ethane . . . . . . . . . . 871--881
Y. Shigeta and
H. Nagao and
J. Toyoda and
Y. Morita and
K. Nakasuji and
Y. Yoshioka and
K. Yamaguchi Theoretical study on dependency of
conductivity on structure of the proton-
and electron-coupled system . . . . . . 882--891
Albert Lauenstein and
Kersti Hermansson and
Jan Lindgren and
Michael Probst and
Philippe A. Bopp Molecular dynamics simulation of an
aqueous aluminium(III) chloride solution
with three-body interactions . . . . . . 892--906
T. Yoshimoto and
A. Yoshinaga and
A. Yamada and
Y. Ohta and
K. Nishikawa Nonadiabatic Monte Carlo simulation of H
and H$_3$ . . . . . . . . . . . . . . . 907--915
R. Burcl and
P. Piecuch and
V. \vSpirko and
O. Bludský Bound and quasi-bound states of the Li
FH van der Waals molecule . . . . . . . 916--933
Burke Ritchie and
Charles A. Weatherford Numerical solution of the time-dependent
Schrödinger equation for continuum states 934--941
H. Köppel and
M. Döscher and
S. Mahapatra Femtosecond wavepacket dynamics on
strongly coupled potential energy
surfaces . . . . . . . . . . . . . . . . 942--949
S. A. Malinovskaya and
L. S. Cederbaum The role of coherence and time in the
mechanism of dynamical symmetry breaking
and localization . . . . . . . . . . . . 950--957
H. R. Sadeghpour Channel interaction in alkali-halide
photodissociation: Interferometric
lineshapes and dynamic switching . . . . 958--965
F. Hagelberg Pseudoprecession of triatomic systems by
electron nuclear dynamics theory . . . . 966--988
Joseph M. Paikeday Polarization potential for e-atom
scattering by DCS minimization at
intermediate energies . . . . . . . . . 989--998
César Augusto Fernandes de Oliveira and
Cristiano Ruch Werneck Guimarães and
Ricardo Bicca de Alencastro Molecular dynamics study on liquid
1-octanol . . . . . . . . . . . . . . . 999--1006
V. G. Valeyev and
M. J. Hagmann AC linear response of a resonant
tunneling system . . . . . . . . . . . . 1007--1010
Bidhan C. Saha and
Anil Kumar State-changing collisions of low-Rydberg
Na atoms with ground state He atoms: A
low-energy study involving spherical and
nonspherical initial target states . . . 1011--1023
Piotr Skurski and
Maciej Gutowski and
Jack Simons How to choose a one-electron basis set
to reliably describe a dipole-bound
anion . . . . . . . . . . . . . . . . . 1024--1038
G. P. Das and
A. T. Yeates and
D. S. Dudis Theoretical model for excited-state
absorption . . . . . . . . . . . . . . . 1039--1042
M. Hayashi and
T.-S. Yang and
C. H. Chang and
K. K. Liang and
R.-L. Chang and
S. H. Lin Application of the density matrix method
to spectroscopy and dynamics of
photosynthetic reaction centers . . . . 1043--1054
Graça M. B. Martin and
Maria Domingues Vargas and
Carlos Jorge da Cunha and
Joaquim Delphino Da Motta Neto Solvent effects on the electronic
absorption spectrum and evaluation of
nonlinear optical (NLO) properties of
[Co$_2 \mu $-$
\eta^2$-(C$_6$H$_5$)CC(C$_6$H$_4$NO$_2$)(CO)$_6$] 1055--1061
Sergio Urahata and
Sylvio Canuto Monte Carlo-quantum mechanics study of
the UV-visible spectrum of benzophenone
in water . . . . . . . . . . . . . . . . 1062--1067
Y. Ohta and
T. Yoshimoto and
T. Bando and
H. Kizu and
H. Nagao and
K. Nishikawa Analysis of adiabatic population
transfer in multilevel systems by Hückel
model . . . . . . . . . . . . . . . . . 1068--1075
Hélio F. Dos Santos and
Luiz F. C. De Oliveira and
Sócrates O. Dantas and
Paulo S. Santos and
Wagner B. De Almeida Quantum mechanical investigation of the
tautomerism in the azo dye Sudan III . . 1076--1086
Jan Cz. Dobrowolski and
Aleksander P. Mazurek C$_{60}$ Cyclized hook-and-ladder
carbynes . . . . . . . . . . . . . . . . 1087--1098
Shogo Sakai Theoretical analysis of the Cope
rearrangement of 1,5-hexadiene . . . . . 1099--1106
Kevin C. Gross and
Paul G. Seybold Substituent effects on the physical
properties and pK$_a$ of aniline . . . . 1107--1115
Oleg V. Shishkin and
Leonid Gorb and
Pavel Hobza and
Jerzy Leszczynski Structural nonrigidity of nucleic acid
bases. Post-Hartree--Fock ab initio
study . . . . . . . . . . . . . . . . . 1116--1124
D. Mohanty and
R. Elber and
D. Thirumalai Probing the role of local propensity in
peptide turn formation . . . . . . . . . 1125--1128
J. Récamier and
O. Castaños and
R. Jáuregui and
A. Frank Generation and evolution of collective
atomic states . . . . . . . . . . . . . 1129--1135
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 1137--1137
Anonymous List of participants . . . . . . . . . . 1138--1163
James W. King and
Stephen P. Molnar Molecular structural index control in
property-directed clustering and
correlation . . . . . . . . . . . . . . 1164--1171
Carme Rovira and
Michele Parrinello First-principles molecular dynamics
simulations of models for the myoglobin
active center . . . . . . . . . . . . . 1172--1180
Paul W. Chun Thermodynamic molecular switch in
biological systems . . . . . . . . . . . 1181--1198
Milan Randi\'c and
Denise Mills and
Subhash C. Basak On characterization of physical
properties of amino acids . . . . . . . 1199--1209
S. Pe\vcur and
L. Klasinc and
K. Stettmaier and
W. Bors and
S. P. McGlynn Calculations and electron spin resonance
spectra of syringic and sinapinic acid 1210--1215
Jane S. Murray and
Zenaida Peralta-Inga and
Peter Politzer Computed molecular surface electrostatic
potentials of the nonionic and
zwitterionic forms of glycine,
histidine, and tetracycline . . . . . . 1216--1223
Jeffrey R. Reimers and
Michael C. Hutter and
Jason M. Hughes and
Noel S. Hush Nature of the special-pair radical
cation in bacterial photosynthesis . . . 1224--1243
S. G. Christov Nonlinear coupling model for reactions
in dense media . . . . . . . . . . . . . 1--3
K. Senthilkumar and
M. Ramaswamy and
P. Kolandaivel Studies of chemical hardness and Fukui
function using the exact solution of the
density functional theory . . . . . . . 4--10
P. Cassam-Chena\"\i Analytical formulas for the magnetic
field produced by a spin or a
paramagnetic current density in the case
of Gaussian basis functions . . . . . . 11--15
J. Fernández Rico and
J. J. Fernández and
I. Ema and
R. López and
G. Ramírez Four-center integrals for Gaussian and
exponential functions . . . . . . . . . 16--28
José Luis Palacios Resistance distance in graphs and random
walks . . . . . . . . . . . . . . . . . 29--33
Warwick A. Shapley and
Delano P. Chong PW86-PW91 density functional calculation
of vertical ionization potentials: Some
implications for present-day functionals 34--52
H. Y. Lee and
S. P. Wang and
T. C. Chang Bond types of molecular orbitals and the
photoelectron spectrum . . . . . . . . . 53--65
Henk Buck Elementary addition-substitution
reactions. Hückel approach for the
description of aromatic and antiaromatic
arylmethyl cations . . . . . . . . . . . 66--75
A. D. Quintão and
R. O. Vianna Valence bond study of the fragmentation
of C$_{2v}$ Li$_4^-$ cluster . . . . . . 76--89
D. M. Upadhyay and
M. K. Shukla and
P. C. Mishra An ab initio study of water clusters in
gas phase and bulk aqueous media:
(H$_2$O)$_n$, $ n = 1 {\rm - -}12$ . . . 90--104
Daniel Glossman Mitnik and
Alfredo Márquez Lucero Local and nonlocal density functional
calculations of the molecular structure
of isomeric thiadiazole monoxides . . . 105--115
Yngve Öhrn and
John R. Sabin and
Erkki Brändas Per-Olov Löwdin 1916--2000 . . . . . . . i--ii
I. I. Guseinov and
B. A. Mamedov On the calculation of arbitrary
multielectron molecular integrals over
Slater-type orbitals using recurrence
relations for overlap integrals. II.
Two-center expansion method . . . . . . 117--125
I. I. Guseinov Evaluation of expansion coefficients for
translation of Slater-type orbitals
using complete orthonormal sets of
exponential-type functions . . . . . . . 126--129
Yuriy G. Khait and
Mark R. Hoffmann Possible use of genealogical
spin-adapted functions in the table-CI
method . . . . . . . . . . . . . . . . . 130--134
José Luis Palacios Closed-form formulas for Kirchhoff index 135--140
Josep Planelles Ladder operators and boundary conditions 141--147
J. Fernández Rico and
R. López and
A. Aguado and
I. Ema and
G. Ramírez New program for molecular calculations
with Slater-type orbitals . . . . . . . 148--153
Qingtian Meng and
Yujun Zheng and
Shiliang Ding Lie algebraic approach to Fermi
resonance levels of CS$_2$ and CO$_2$ 154--161
Zexing Cao and
Miquel Sol\`a and
Hui Xian and
Miquel Duran and
Qianer Zhang Density functional theory study of the
structures and stabilities of CuO and
CuO$_3$ . . . . . . . . . . . . . . . . 162--168
Per E. M. Siegbahn and
Maria Wirstam and
Marc Zimmer Theoretical study of the mechanism of
peptide ring formation in green
fluorescent protein . . . . . . . . . . 169--186
Joaquim Delphino Da Motta Neto and
Michael C. Zerner New parametrization scheme for the
resonance integrals (H$_\mu $) within
the INDO/1 approximation. Main group
elements . . . . . . . . . . . . . . . . 187--201
Osvaldo Goscinski Calculation of dispersion energy shifts
in molecular electronic spectra using
sum rules . . . . . . . . . . . . . . . 202--205
Kyungsun Na and
Robert E. Wyatt Quantum trajectories for resonant
scattering . . . . . . . . . . . . . . . 206--213
Benhui Yang and
Hongming Yin and
Keli Han and
Shiliang Ding Dynamical Lie algebraic treatment for
the A+BC scattering . . . . . . . . . . 214--221
Yuxiang Bu and
Dezhan Chan and
Xinyu Song Theoretical investigation of the cyclic
GaO$_2$ and GaS$_2$ molecules at DFT and
correlated wave function levels . . . . 222--231
Neng Wu Zheng and
Yujie Sun and
Dongxia Ma and
Ruyi Yang and
Tao Zhou and
Tao Wang Theoretical study on regularity of
changes in quantum defects in Rydberg
state series of many-valence electron
atoms within WBEPM theory . . . . . . . 232--237
Francisco B. C. Machado and
Tapan K. Ghanty and
Subhas Chakravorty and
Ernest R. Davidson Ab initio calculations on XF$_n^q$ (X =
I, Xe, Cs, and Ba; $ n = 1, 2, 4, {\rm
and} 6$; $ q = - 1, 0, + 1, {\rm and} +
2$) molecules . . . . . . . . . . . . . 238--245
Urban Lundin and
Olle Eriksson Novel method of self-interaction
corrections in density functional
calculations . . . . . . . . . . . . . . 247--252
V. O. Cheranovskii and
E. V. Ezerskaya and
M. V. Krikunov Excitation spectrum of Hubbard model
with infinite electron repulsion on
strip-type triangular lattices . . . . . 253--259
Ashish K. Gupta and
Daniel Neuhauser Rabi-oscillations-induced multiharmonic
emission in a Maxwell--Schrödinger study
of a dense sample of molecules . . . . . 260--267
Francisco M. Fernández Fast and accurate method for summation
of divergent series . . . . . . . . . . 268--279
Su-Fan Wang and
Ji-Kang Feng and
Chia-Chung Sun and
Peng Liu and
Zhen Gao and
Fan-Ao Kong Theoretical study of silicon-sulfur
clusters (SiS$_2$)$_n^-$ ($ n = 1 {\rm -
-}6$) . . . . . . . . . . . . . . . . . 280--290
Ming Li and
Wenxu Zheng and
Feng Yang and
Anmin Tian Quantum chemical study on
enantioselective reduction of keto oxime
ether with borane catalyzed by
oxazaborolidine. Part 1. Structures of
catalyst-borane-keto oxime ether adducts 291--304
Anonymous Announcement . . . . . . . . . . . . . . 305--305
M. Gadella and
R. Laura Gamow dyads and expectation values . . . 307--320
V. Gineityt\.e Interpretation of energy bands of
regular quasi-one-dimensional systems in
terms of local structure . . . . . . . . 321--331
Frank E. Harris On Kryachko's formula for the leaky
aquifer function . . . . . . . . . . . . 332--334
Ulf Ryde and
Mats H. M. Olsson Structure, strain, and reorganization
energy of blue copper models in the
protein . . . . . . . . . . . . . . . . 335--347
V. G. Kunitsyn and
L. E. Panin and
L. M. Polyakov Anomalous change of viscosity and
conductivity in blood plasma
lipoproteins in the physiological
temperature range . . . . . . . . . . . 348--369
Anonymous Book review . . . . . . . . . . . . . . 370--370
Anonymous Books received . . . . . . . . . . . . . 371--371
Brett I. Dunlap Direct quantum chemical integral
evaluation . . . . . . . . . . . . . . . 373--383
R. K. Nesbet Local potentials in independent-electron
models . . . . . . . . . . . . . . . . . 384--388
Silviu Guiasu Trial wave functions for multielectron
atoms . . . . . . . . . . . . . . . . . 389--408
A. V. Titov and
N. S. Mosyagin and
A. B. Alekseyev and
R. J. Buenker GRECP/MRD-CI calculations of spin-orbit
splitting in ground state of Tl and of
spectroscopic properties of TlH . . . . 409--421
M. Pereiro and
D. Baldomir and
M. Iglesias and
C. Rosales and
M. Castro Model potential density functional study
of small cobalt clusters, Co$_n$, $ n
\leq 3$ . . . . . . . . . . . . . . . . 422--430
K. Doll and
V. R. Saunders and
N. M. Harrison Analytical Hartree--Fock gradients for
periodic systems . . . . . . . . . . . . 1--13
Chin-Hung Lai and
Ming-Der Su and
San-Yan Chu Structures, vibrational spectra, and
relative energies of HXSiS (X = H, F,
and Cl) isomers . . . . . . . . . . . . 14--25
G. Berthier and
M. Defranceschi and
R. Montagnani and
O. Salvetti Simulation of ab initio results for
palladium and rhodium clusters by
tight-binding calculations . . . . . . . 26--33
Yi Ren and
Xin Wang and
Ning-Bew Wong and
An-Min Tian and
Fu-jiang Ding and
Liangfu Zhang Theoretical study of the N$_{10}$
clusters without double bonds . . . . . 34--43
T. Marino and
N. Russo and
E. Sicilia and
M. Toscano Tautomeric equilibria of 2- and
4-thiouracil in gas phase and in
solvent: A density functional study . . 44--52
A. Hamza and
I. Mayer Overlap repulsion with Löwdin's pairing
theorem . . . . . . . . . . . . . . . . 53--59
Song Ye Theoretical study of the dehydrogenate
reaction of H$_2$S by Sc$^+$ ($^1$D) . . 60--64
Liu Yongjun and
Liu Ying and
Zhao Xian and
Liu Chengbu Electronic spectra and first-order
hyperpolarizability of
4-(dicyanomethylene)-2,6-bis-(2$ \prime
$-thiophene-vinyl)-pyran derivatives . . 65--72
U. Mölder and
P. Burk and
I. A. Koppel Quantum chemical calculations of
geometries and gas-phase deprotonation
energies of linear polyyne chains . . . 73--85
Joanna Trylska and
Pawe\l Grochowski and
Maciej Geller Parameterization of the approximate
valence bond (AVB) method to describe
potential energy surface in the reaction
catalyzed by HIV-1 protease . . . . . . 86--103
A. Hamza and
I. Mayer Overlap repulsion with Löwdin's pairing
theorem II. The leading term . . . . . . 105--112
S. Mukhopadhyay and
K. Bhattacharyya and
R. K. Pathak Wilson--Sommerfeld quantization rule
revisited . . . . . . . . . . . . . . . 113--125
R. Centoducatte and
F. E. Jorge and
E. V. R. de Castro Gaussian basis sets for first-, third-,
and fourth-row positive and negative
ions . . . . . . . . . . . . . . . . . . 126--130
L. M. Tel and
E. Pérez-Romero and
C. Valdemoro and
F. J. Casquero Cancellation of high-order electron
correlation effects corresponding to
eigenstates . . . . . . . . . . . . . . 131--137
Á. Nagy and
N. H. March Legendre transform of the noninteracting
kinetic energy: Especially from
March-Murray perturbation theory based
on plane waves . . . . . . . . . . . . . 138--142
Humberto Soscún and
Olga Castellano and
Javier Hernández and
Alan Hinchliffe Acidity of the Brönsted acid sites of
zeolites . . . . . . . . . . . . . . . . 143--150
Mauricio Cafiero and
Ludwik Adamowicz Analytical gradients for Singer's
multicenter $n$-electron explicitly
correlated Gaussians . . . . . . . . . . 151--159
Wedad Hussein and
Christopher G. Walker and
Zenaida Peralta-Inga and
Jane S. Murray Computed electrostatic potentials and
average local ionization energies on the
molecular surfaces of some tetracyclines 160--169
Fernando Mendizabal and
Claudio Olea-Azar and
Rodolfo Briones Phthalocyanoiron complex with bridged
ligands. Electronic structure of
monomers and polymers . . . . . . . . . 170--181
A. V. Larin and
D. P. Vercauteren Quadrupole coupling constants C$_{QQ}$
for $^2$H, $^{27}$Al, and $^{17}$O atoms
calculated at the periodic Hartree--Fock
level for understanding the geometry of
H-form aluminosilicates . . . . . . . . 182--192
Eugene S. Kryachko and
Sergey N. Volkov Preopening of the DNA base pairs . . . . 193--204
Sven Larsson Book review . . . . . . . . . . . . . . 205--206
Erik B. Karlsson Book review . . . . . . . . . . . . . . 207--208
John Avery and
Rune Shim Molecular Sturmians. Part 1 . . . . . . 1--10
Chandan Kumar Mondal and
S. P. Bhattacharyya Quantum hysteresis loops in coupled
two-dimensional microscopic systems:
Loop area and energy dissipation . . . . 11--21
Yoshishige Okuno Expressing kinetic-energy for
vibration-rotation motions in general
rotating systems of axes and introducing
quasirectilinear vibrational coordinates
to simplify Hamiltonian forms . . . . . 22--29
Ling-Ling Shen and
Xiao-Dong Zhang and
Qi-Yuan Zhang Quantum chemistry study of proteins in
bacterial photosynthetic reaction center 30--40
Zhong-Zhou Chen and
Bo Tan and
Yan-Mei Li and
Yu-Fen Zhao Differentiation of $ \alpha $-COOH from
$ \beta $-COOH in aspartic acids by
N-phosphorylation . . . . . . . . . . . 41--51
Qingtian Meng and
Xizhang Yi and
Daren Guan and
Shiliang Ding A Lie group method for molecular
rovibrational spectra via the broken
symmetry of $ U^{(r)}(2) \otimes
U^{(v)}(4) $ . . . . . . . . . . . . . . 53--59
Guangju Chen and
Ruozhuang Liu and
I. Silaghi-Dumitrescu and
G. Espinosa-Perez and
A. Zentella-Dehesa and
F. Lara-Ochoa Electronic and magnetic properties of
(tetrakis(2-pyridylmethyl)-ethylenediamine)iron(II) perchlorate. A comparison of different computational methods 60--69
A. V. Larin and
D. P. Vercauteren Cumulative coordinates for
approximations of high-order atomic
multipole moments in aluminosilicate and
aluminophosphate sieves . . . . . . . . 70--85
P. Bokes and
I. \vStich and
L. Mitas Electron correlation effects in ionic
hydrogen clusters . . . . . . . . . . . 86--95
Peter Politzer and
William L. Jorgensen and
Jane S. Murray Introduction . . . . . . . . . . . . . . 97--97
Anonymous List of participants . . . . . . . . . . 98--103
Frank Neese Configuration interaction calculation of
electronic $g$ tensors in transition
metal complexes . . . . . . . . . . . . 104--114
Oscar Galvez Gonzalez and
Jane S. Murray and
Zenaida Peralta-Inga and
Peter Politzer Computed molecular surface electrostatic
potentials of two groups of reverse
transcriptase inhibitors: Relationships
to anti-HIV-1 activities . . . . . . . . 115--121
R. C. Wade and
R. R. Gabdoulline and
F. De Rienzo Protein interaction property similarity
analysis . . . . . . . . . . . . . . . . 122--127
Giuliano Alagona and
Caterina Ghio and
Susanna Monti Ab initio modeling of competitive
drug-drug interactions: 5-fluorouracil
dimers in the gas phase and in solution 128--142
L. J. Bartolotti and
L. G. Pedersen and
T. J. Meyer Quantum mechanical study of the
oxidation pathway of the oxygen-evolving
catalyst, [(bpy)$_2$
(H$_2$O)Ru$^{III}$-O-Ru$^{III}$
(H$_2$O)(bpy)$_2$]$^{+4}$ . . . . . . . 143--149
David W. Deerfield II and
Charles W. Carter, Jr. and
Lee G. Pedersen Models for protein-zinc ion binding
sites. II. The catalytic sites . . . . . 150--165
D. P. Tieleman and
M. S. P. Sansom Molecular dynamics simulations of
antimicrobial peptides: From membrane
binding to trans-membrane channels . . . 166--179
J. Grembecka and
P. K\kedzierski and
W. A. Sokalski and
J. Leszczy\'nski Electrostatic models of inhibitory
activity . . . . . . . . . . . . . . . . 180--192
Sergio A. Hassan and
Ernest L. Mehler A general screened Coulomb potential
based implicit solvent model:
Calculation of secondary structure of
small peptides . . . . . . . . . . . . . 193--202
Yevgeniy Podolyan and
Yury V. Rubin and
Jerzy Leszczy\'nski An ab initio post-Hartree--Fock study of
vibrational infrared spectra of
5-azacytosine and cytosine . . . . . . . 203--212
Glake Hill and
Robert W. Gora and
Szczepan Roszak and
Jerzy Leszczy\'nski The structures and properties of cis-
and trans-MeCl$_2$ (NH$_3$)$_2$, Me
$=$ Pd and Pt complexes, in ground and
excited states . . . . . . . . . . . . . 213--219
Yan-Ni Wang and
Leif A. Eriksson B3LYP studies of the formation of
neutral tyrosyl radical Y$_z^\cdot $ and
regeneration of neutral tyrosine Y$_z$
in PSII . . . . . . . . . . . . . . . . 220--229
Johan Bredenberg and
Lennart Nilsson Modeling zinc sulfhydryl bonds in zinc
fingers . . . . . . . . . . . . . . . . 230--244
Jane S. Murray and
Zenaida Peralta-Inga and
Peter Politzer and
Kaushalya Ekanayake and
Pierre LeBreton Computational characterization of
nucleotide bases: Molecular surface
electrostatic potentials and local
ionization energies, and local
polarization energies . . . . . . . . . 245--254
Edward A. Boudreaux Molecular orbital studies relating to
potential anticancer activity of
cis-platinum ammines . . . . . . . . . . 255--258
Peng-Dong Fan Algebraic solutions for point groups:
The octahedral group for the group chain
$ O \supset T \supset C_3 $ . . . . . . 259--270
S. A. Cruz and
J. Soullard Calculation of molecular integrals for
systems confined by hard spherical
walls: Use of the single-center
expansion of floating spherical
Gaussians . . . . . . . . . . . . . . . 271--278
Z. R. Xu and
A. J. C. Varandas Nuclear dynamics in the vicinity of a
crossing seam: Vibrational spectrum of
HD$_2$ revisited . . . . . . . . . . . . 279--285
An Yong Li and
Mu Zhen Liao Symmetrization of eigenfunctions of
angular momentum in point groups . . . . 286--302
Xue-Shen Liu and
Li-Wei Su and
Xiao-Yan Liu and
Pei-Zhu Ding Numerical solution of a two-dimensional
time-independent Schrödinger equation by
using symplectic schemes . . . . . . . . 303--309
Shuping Zhuo and
Jichong Wei and
Changsheng Shen and
Guanzhi Ju Rules on pair electron correlation in
MOH (M $=$ H, Li, Na) . . . . . . . . . 311--317
Hsin-Yi Liao and
Ming-Der Su and
Wen-Sheng Chung and
San-Yan Chu Density functional study of the relative
reactivity in the concerted 1,3-dipolar
cycloaddition of nitrile ylide to
disubstituted ethylenes . . . . . . . . 318--323
M. Kohout Occupation numbers for atomic shells in
direct space bounded by the maxima of
the one-electron potential . . . . . . . 324--331
P. C. Chen and
S. C. Chen Theoretical study of the internal
rotational barriers in nitrobenzene,
2-nitrotoluene, 2-nitrophenol, and
2-nitroaniline . . . . . . . . . . . . . 332--337
Manuel Arnó and
Luis R. Domingo Using theozymes for designing
transition-state analogs for the
intramolecular aldol reaction of$ \delta
$-diketones . . . . . . . . . . . . . . 338--347
Jan Linderberg Book review . . . . . . . . . . . . . . 348--348
Anonymous Preface . . . . . . . . . . . . . . . . 1--1
Du\vsanka Jane\vzi\vc and
Matej Praprotnik Symplectic molecular dynamics
integration using normal mode analysis 2--12
Nikola \vStambuk and
Pa\vsko Konjevoda New computational algorithm for the
prediction of protein folding types . . 13--22
R. Trobec and
M. \vSterk and
M. Praprotnik and
D. Jane\vzi\vc Implementation and evaluation of
MPI-based parallel MD program . . . . . 23--31
Imre Bálint and
Gergely Dezs and
Iván Gyémánt A novel approach for calculating
correlation energy based on the
two-electron density matrix formalism 32--38
A. M. Tokmachev and
A. L. Tchougréeff Potential energy surfaces in hybrid
quantum mechanical/molecular mechanical
methods . . . . . . . . . . . . . . . . 39--47
M. Böyükata and
Z. B. Güvenç and
B. Jackson and
J. Jellinek Dynamics of the D$_2$ + Ni(100)
collision system: Analysis of the
reactive and inelastic channels . . . . 48--57
Frederik Tielens and
Paul Geerlings Henry constants predicted using
multipole expansion for the interaction
energies . . . . . . . . . . . . . . . . 58--69
A. M. Velasco and
E. Bustos and
I. Martín and
C. Lavín Rydberg electron transitions of the
atmospherically important molecule
N$_2$O . . . . . . . . . . . . . . . . . 70--77
H. Valdés and
V. M. Rayón and
J. A. Sordo High-level ab initio predictions of
CO$_2$ N$_2$ O structure . . . . . . . . 78--85
Andreas Göller and
E. Klemm and
D. A. M. Egbe Model systems for rod-like
polyheteroarylethynylenes . . . . . . . 86--98
A. M. Tokmachev and
A. L. Tchougréeff and
I. A. Misurkin Effective Hamiltonian approach to
catalytic activity of transition metal
complexes . . . . . . . . . . . . . . . 99--109
Th. Demuth and
L. Benco and
J. Hafner and
H. Toulhoat Adsorption of water in mordenite --- An
ab initio study . . . . . . . . . . . . 110--116
J. Kozio\l Neural network modeling of physical
properties of chemical compounds . . . . 117--126
Antonio Largo and
Alvaro Cimas and
Pilar Redondo and
Carmen Barrientos Theoretical study of C$_n$Cl,
C$_n$Cl$^+$, C$_n$Cl$^-$ $ (n = 1 {\rm -
-}7)$ clusters . . . . . . . . . . . . . 127--135
István László and
André Rassat Toroidal and spherical fullerene-like
molecules with only pentagonal and
heptagonal faces . . . . . . . . . . . . 136--139
Joel F. Liebman and
Ivan \vCernu\vsák and
Andrea Miková Dicoordinate boron and phosphorus.
HBCN$^-$ and HPCN$^-$ case study . . . . 140--148
Andreas B. J. Parusel and
Gottfried Köhler Influence of the alkyl chain length on
the excited-state properties of
4-dialkyl-benzonitriles. A theoretical
DFT/MRCI study . . . . . . . . . . . . . 149--156
P. Pelikán and
M. Ko\vsuth and
S. Biskupi\vc and
J. Noga and
M. Straka and
A. Zajac and
P. Ba\vnacký Electron structure of polysilanes. Are
these polymers one-dimensional systems? 157--168
Pedro C. R. Rodrigues and
Fernando M. S. Silva Fernandes Molecular dynamics of phase transitions
in clusters of alkali halides . . . . . 169--180
Luis Serrano-Andrés and
Manuela Merchán and
Antonio Carlos Borin and
Jonna Stålring Theoretical studies on the spectroscopy
of the 7-azaindole monomer and dimer . . 181--191
Masae Takahashi and
Tamás Veszprémi and
Mitsuo Kira Importance of frontier orbital
interactions in addition reaction of
water to disilene . . . . . . . . . . . 192--197
Masae Takahashi and
Kenkichi Sakamoto and
Mitsuo Kira Substituent effects on inversion motion
of 4-silatriafulvene derivatives: An ab
initio MO study . . . . . . . . . . . . 198--207
M. Böyükata and
Z. B. Güvenç and
S. Özçelik and
P. Durmus and
J. Jellinek Structure and reactivity of Ni$_n$ $ (n
= 7 {\rm - -}14, 19)$ clusters . . . . . 208--215
Armand Lázár and
Péter R. Surján and
Magnus Paulsson and
Sven Stafström An effective hopping model for weakly
interacting $ \pi $ systems: Electronic
structure of stacked polyaromatic
hydrocarbons . . . . . . . . . . . . . . 216--225
Thomas A. Ford and
Leslie Glasser Ab initio calculations of the
structural, energetic, and vibrational
properties of some hydrogen bonded and
van der Waals dimers. Part 4. The
acetonitrile dimer . . . . . . . . . . . 226--240
J. F. Arenas and
J. I. Marcos and
J. C. Otero and
I. L. Tocón and
J. Soto Nitrenes as intermediates in the thermal
decomposition of aliphatic azides . . . 241--248
Jakob Bohr Quantum mode phonon forces between chain
molecules . . . . . . . . . . . . . . . 249--252
Gy. Göndös and
I. Pálinkó Combined computational and experimental
investigations on the diastereoselective
hydrogenation of steroids by chiral
oxazaborolidine . . . . . . . . . . . . 253--258
P. Janvier and
J.-Y. Le Questel and
B. Illien and
S. Suresh and
E. Blart and
J.-P. Quintard and
F. Odobel Semiempirical and spectroscopic study of
a novel porphyrin dyad . . . . . . . . . 259--263
T. Marino and
N. Russo and
E. Tocci and
M. Toscano Gas-phase acidity of proline from
density functional computations . . . . 264--268
I. Pálinkó and
T. Körtvélyesi Structural motifs in $ \alpha $-pyridyl-
and $ \alpha $-furylcinnamic acid
assemblies --- A molecular modeling
study . . . . . . . . . . . . . . . . . 269--275
Péter Várnai and
W. Graham Richards A density functional study of the
interconversion of carbonyls and
alcohols in solution: Comparison of
reaction mechanisms involving NADPH,
histidine, and tyrosine . . . . . . . . 276--281
Gra\.zyna Nowak Common-sense reasoning cast over D-U
model in simulation of chemical
reactions . . . . . . . . . . . . . . . 282--289
Gusztav Schay and
Rita Galantai and
Monique Laberge and
Judit Fidy Protein matrix local fluctuations and
substrate binding in HRPC: A proposed
dynamic electrostatic sampling method 290--301
J. Grembecka and
W. A. Sokalski and
P. Kafarski Quantum chemical analysis of the
interactions of transition state analogs
with leucine aminopeptidase . . . . . . 302--310
Anonymous List of participants . . . . . . . . . . 311--329
R. Carbó-Dorca and
J. Karwowski Theoretical and computational aspects of
extended wave functions . . . . . . . . 331--337
Yoichi Yamaguchi and
Yasunori Yokomichi and
Shiyoshi Yokoyama and
Shinro Mashiko Time-dependent density functional
calculations of the Q-like bands of
phenylene-linked free-base and zinc
porphyrin dimers . . . . . . . . . . . . 338--347
Y. Ohta and
J. Maki and
T. Yoshimoto and
Y. Shigeta and
H. Nagao and
K. Nishikawa Calculation of quasiparticle energy of
molecular systems by the GW method . . . 348--353
T. Yoshimoto and
Y. Ohta and
J. Maki and
Y. Shigeta and
H. Nagao and
K. Nishikawa Non-Born--Oppenheimer density functional
theory for excited states by using
Green's function techniques . . . . . . 354--362
Hong-Ming Yin and
Rui-Qin Zhang and
Ben-Hui Yang and
Ke-Li Han and
Guo-Zhong He The properties and possible
transformation path for
C$_{12}$B$_{24}$N$_{24}$ . . . . . . . . 363--368
S. Yamanaka and
Y. Shigeta and
Y. Ohta and
D. Yamaki and
H. Nagao and
K. Yamaguchi Generalized spin orbital GW theory for
spin-frustrated and spin-degenerate
systems . . . . . . . . . . . . . . . . 369--374
Rui P. S. Fartaria and
Fernando M. S. Silva Fernandes and
Filomena F. M. Freitas and
Pedro C. R. Rodrigues Phase behavior of C$_{60}$ by computer
simulation using ab-initio interaction
potential . . . . . . . . . . . . . . . 375--387
Shigeru Arimoto and
Mark Spivakovsky and
Hiromu Ohno and
Peter Zizler and
Keith F. Taylor and
Tokio Yamabe and
Paul G. Mezey Structural analysis of certain linear
operators representing chemical network
systems via the existence and uniqueness
theorems of spectral resolution. VI . . 389--400
Hidemi Nagao and
Masayoshi Nakano and
Kiyoshi Nishikawa and
Kizashi Yamaguchi Theoretical study on quantum dynamics of
Bose system interacting with photon
field . . . . . . . . . . . . . . . . . 401--408
V. E. Stefanov and
A. A. Tulub Migration of protons in a chain of
tyrosine residues . . . . . . . . . . . 409--415
Alfred D. French and
Glenn P. Johnson and
Anne-Marie Kelterer and
Michael K. Dowd and
Christopher J. Cramer QM/MM distortion energies in di- and
oligosaccharides complexed with proteins 416--425
S. El-Taher Ab initio study of reactions of hydroxyl
radicals with chloro- and
fluoro-substituted methanes . . . . . . 426--440
Jean-Louis Rivail Foreword . . . . . . . . . . . . . . . . 441--441
Anonymous List of participants . . . . . . . . . . 442--466
G. D. Billing Reactive scattering within a
time-dependent discrete variable
representation . . . . . . . . . . . . . 467--478
A. Gross and
K. V. Mikkelsen and
W. R. Stockwell A phase-space method for arbitrary
bimolecular gas-phase reactions:
Theoretical description . . . . . . . . 479--492
A. Gross and
K. V. Mikkelsen and
W. R. Stockwell A phase-space method for arbitrary
bimolecular gas-phase reactions:
Application to the CH$_3$ CHO+HO and
CH$_3$ OOH+HO reactions . . . . . . . . 493--512
Lasse Jensen and
Per-Olof Åstrand and
Kurt V. Mikkelsen An atomic capacitance-polarizability
model for the calculation of molecular
dipole moments and polarizabilities . . 513--522
Szilvia Nagy and
János Pipek Multiresolution analysis of density
operators, electron density, and energy
functionals . . . . . . . . . . . . . . 523--529
M. Nakano and
K. Yamaguchi Quantum-phase and information-entropy
dynamics of dimers interacting with a
single-mode coherent field: The
difference between one- and two-exciton
models . . . . . . . . . . . . . . . . . 530--545
D. Yamaki and
Y. Shigeta and
S. Yamanaka and
H. Nagao and
K. Yamaguchi Generalized spin orbital calculations of
spin-frustrated molecules . . . . . . . 546--551
R. Lefebvre and
B. Stern Partial rates in the high-frequency
regime of intense-field photoionization
of hydrogen . . . . . . . . . . . . . . 552--558
S. Chalmet and
D. Rinaldi and
M. F. Ruiz-López A QM/MM/continuum model for computations
in solution: Comparison with QM/MM
molecular dynamics simulations . . . . . 559--564
R. Curik and
F. A. Gianturco and
N. Sanna The close-coupling-single
center-expansion (CC-SCE) model for
electron scattering from polyatomic
targets . . . . . . . . . . . . . . . . 565--579
Hassan Safouhi and
Philip Hoggan Recent progress in the accurate and
rapid evaluation of all Coulomb
integrals over Slater-type orbitals . . 580--591
Y. Kitagawa and
T. Soda and
Y. Shigeta and
S. Yamanaka and
Y. Yoshioka and
K. Yamaguchi Improvement of the hybrid density
functional method from the viewpoint of
effective exchange integrals . . . . . . 592--600
Y. Shigeta and
H. Nagao and
K. Yamaguchi Electronic structure calculation by
Monte Carlo diagonalization method . . . 601--606
Jean-Marie André and
Beno\^\it Champagne and
Eric A. Perp\`ete and
Maxime Guillaume Linear, cyclic, and Möbius strip
polyacenes: The influence of the
topology on the size-dependent HOMO-LUMO
energy gap . . . . . . . . . . . . . . . 607--616
A. Bende and
Á. Vibók and
G. J. Halász and
S. Suhai BSSE-free description of the formamide
dimers . . . . . . . . . . . . . . . . . 617--622
O. Bouhlel and
M. Zina and
S. Boughdiri and
B. Tangour Theoretical ab initio study of NO and CO
depollution reaction catalyzed by copper 623--629
V. Galasso and
F. Benedetti and
D. Jones and
A. Modelli A study of the molecular structure and
spectroscopic properties of polycyclic
polyaza-compounds with diamond-lattice
conformations . . . . . . . . . . . . . 630--641
Rama K. Mishra and
Ying-Ting Lin and
Shyi-Long Lee C$_{28}$ (D$_2$): Fullerene growth
mechanism . . . . . . . . . . . . . . . 642--648
M. Nakano and
H. Fujita and
M. Takahata and
S. Kiribayashi and
K. Yamaguchi Third-order nonlinear optical properties
of dendritic molecular aggregates:
Effects of fractal architecture . . . . 649--659
Pilar Redondo and
Antonio Largo and
Flor García and
Carmen Barrientos Theoretical study of AlC$_3^+$ . . . . . 660--669
S. Yamanaka and
D. Yamaki and
Y. Shigeta and
H. Nagao and
K. Yamaguchi Noncollinear spin density functional
theory for spin-frustrated and
spin-degenerate systems . . . . . . . . 670--676
Nurbosyn U. Zhanpeisov and
Shinya Higashimoto and
Masakazu Anpo Selective catalytic reduction of nitric
oxide with ammonia: A theoretical ab
initio study . . . . . . . . . . . . . . 677--685
Hidemi Nagao and
Yasuhito Ohta and
Takashi Yoshimoto and
Hiroaki Saito and
Jun Maki and
Hiroyuki Kawabe and
Koji Ohta and
Kiyoshi Nishikawa Theoretical study on dependence of
hyperpolarizability of one-dimensional
ring system on the delocalization
transition . . . . . . . . . . . . . . . 686--693
C. Lavín and
A. M. Velasco and
I. Martín Spectral properties of neutral selenium
and tellurium. A relativistic treatment 694--704
A. L. Almeida and
J. B. L. Martins and
E. Longo and
N. C. Furtado and
C. A. Taft and
J. R. Sambrano and
W. A. Lester, Jr. Theoretical study of MgO(001) surfaces:
Pure, doped with Fe, Ca, and Al, and
with and without adsorbed water . . . . 705--713
V. Bona\vci\'c-Koutecký and
Michael Hartmann and
Ji\vrí Pittner and
Huub van Dam Theoretical exploration of ultrafast
spectroscopy of small clusters . . . . . 714--739
Giuliano Alagona and
Caterina Ghio Reaction mechanisms between methylamine
and a few Schiff bases: Ab initio
potential energy surfaces of a catalytic
step in semicarbazide sensitive amino
oxidases (SSAO) . . . . . . . . . . . . 740--749
D. Sivanesan and
V. Subramanian and
B. U. Nair Solvent effect on DNA base stacked
dimers: An isodensity polarizable
continuum model approach . . . . . . . . 750--758
A. I. Panin Approximate solution of the
representability problem . . . . . . . . 1--17
Pekka Pyykkö A note on nodal structures, partial
screening, and periodic trends among
alkali metals and alkaline earths . . . 18--21
M. C. Michelini and
R. Pis Diez and
A. H. Jubert Density functional study of small Ni$_n$
clusters, with $ n = 2 - 6, 8$, using
the generalized gradient approximation 22--33
H. Isobe and
T. Soda and
Y. Kitagawa and
Y. Takano and
T. Kawakami and
Y. Yoshioka and
K. Yamaguchi EHF theory of chemical reactions V.
Nature of manganese-oxygen bonds by
hybrid density functional theory (DFT)
and coupled-cluster (CC) methods . . . . 34--43
J. R. Sambrano and
J. B. L. Martins and
J. Andres and
Elson Longo Theoretical analysis on TiO$_2$ (110)/V
surface . . . . . . . . . . . . . . . . 44--51
Remco W. A. Havenith and
Joop H. van Lenthe and
Leonardus W. Jenneskens Möbius aromaticity in small [$n$]
trans-annulenes? . . . . . . . . . . . . 52--60
Anonymous Erratum . . . . . . . . . . . . . . . . 61--61
Roberto C. Bochicchio and
Diego R. Alcoba On equilibrium intensive thermodynamic
properties of composed $p$-particles in
many-body systems . . . . . . . . . . . 63--71
F. Hagelberg Pseudorotational dynamics of H$_3^+$ and
Li$_3^+$ . . . . . . . . . . . . . . . . 72--84
István Fejes and
Ferenc Billes Investigation of the structural units of
germanium sulfide and selenide by
quantum chemical methods . . . . . . . . 85--91
Shengyu Feng and
Dacheng Feng Theoretical studies of
cyclopropylsilylenes: The structures and
stability of cyclopropylsilylene C$_3$
H$_5$ SiH . . . . . . . . . . . . . . . 92--99
Guada Barea and
Feliu Maseras and
Agustí Lledós Unexpectedly large basis set effects on
the binding of O$_2$ to heme complexes 100--108
A. M. Tokmachev and
A. L. Tchougréeff and
I. A. Misurkin Ionization potentials within
semiempirical antisymmetrized product of
strictly localized geminals approach . . 109--117
Gian Luigi Bendazzoli and
Stefano Evangelisti and
Thierry Leininger Convergence of the orbital expansion in
a correlated system: A test study on
positronium . . . . . . . . . . . . . . 118--126
Xian-Yang Chen and
Cheng-Xue Zhao and
Yin Ping and
Guan-Zhi Ju Theoretical study of reactions between
MH (M $=$ B, Al) and the H$_2$S molecule 127--135
Toshiki Hara and
Susumu Narita and
Sukeyuki Kumei and
Tai-ichi Shibuya Complete TDA and RPA Calculations on the
Electronic Transitions of
Fullerene-C$_{60}$ in the CNDO/S and
INDO/S Approximations . . . . . . . . . 136--161
Corinne Lacaze-Dufour and
Tzonka Mineva and
Nino Russo Density functional study of the
structural, electronic, and magnetic
properties of neutral and charged
rhodium clusters up to tetramer . . . . 162--170
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 171--171
Anonymous List of participants . . . . . . . . . . 172--195
A. John Coleman Reduced density matrices --- Then and
now . . . . . . . . . . . . . . . . . . 196--203
D. Yamaki and
H. Nagao and
K. Yamaguchi Analysis of difference two-electron
density matrix between two states of
magnetic molecules . . . . . . . . . . . 204--213
C. Valdemoro and
D. R. Alcoba and
L. M. Tel and
E. Pérez-Romero Imposing bounds on the high-order
reduced density matrices elements . . . 214--224
M. Tommasini and
V. Chernyak and
S. Mukamel Electronic density-matrix algorithm for
nonadiabatic couplings in molecular
dynamics simulations . . . . . . . . . . 225--238
J. D. Morales-Guzmán and
J. Morales and
J. J. Peña Hamiltonian factorization on the quantum
phase space . . . . . . . . . . . . . . 239--243
J. J. Peña and
G. Ovando and
D. Morales-Guzmán and
J. Morales Solvable quartic potentials and their
isospectral partners . . . . . . . . . . 244--250
Peter Winkler and
Song-Tao Dai The one-particle Green function ---
revisited . . . . . . . . . . . . . . . 251--257
Ajit J. Thakkar and
Bhawani S. Sharma A fresh look at the computation of
spherically averaged electron momentum
densities for wave functions built from
Gaussian-type functions . . . . . . . . 258--262
R. Glenn Brook and
Paul E. Oppenheimer and
Charles A. Weatherford and
Ioana Banicescu and
Jianping Zhu Solving the hydrodynamic formulation of
quantum mechanics: A parallel MLS method 263--271
Tadafumi Ohsaku and
Kizashi Yamaguchi QED-SCF, MCSCF, and coupled-cluster
methods in quantum chemistry . . . . . . 272--280
Robert J. Gdanitz A new version of the multireference
averaged coupled-pair functional
(MR-ACPF-2) . . . . . . . . . . . . . . 281--300
David Fuks and
Simon Dorfman Vacancy interactions in cluster
expansion formalism . . . . . . . . . . 301--306
Qicun Shi and
Sabre Kais Quantum criticality at the
large-dimensional limit: Three-body
Coulomb systems . . . . . . . . . . . . 307--314
Michael Baer and
Alexander M. Mebel Quantization of the ab initio
nonadiabatic coupling matrix: The C$_2$H
molecule as a case study . . . . . . . . 315--326
D. J. Klein and
N. H. March Molecular magnetism via resonating
valence bonds for conjugated radicals
and selected transition metal complexes 327--344
I. Martín and
A. M. Velasco and
C. Lavín and
E. Olalla and
E. Bustos Photoabsorption processes in nitrous
oxide and formaldehyde . . . . . . . . . 345--353
David Fuks and
Simon Dorfman and
Kleber C. Mundim and
Donald E. Ellis Stochastic molecular dynamics in
simulations of metalloid impurities in
metals . . . . . . . . . . . . . . . . . 354--367
V. Aquilanti and
S. Cavalli and
D. De Fazio and
A. Volpi Theory of electronically nonadiabatic
reactions: Rotational, Coriolis,
spin--orbit couplings and the
hyperquantization algorithm . . . . . . 368--381
Bidhan C. Saha and
Anil Kumar Role of initial orbital alignment in
H$^+$ + K($ 4 p$) collisions at low
energies . . . . . . . . . . . . . . . . 382--391
B. Larsson and
T. Levitina and
E. J. Brändas On prolate spheroidal wave functions for
signal processing . . . . . . . . . . . 392--397
Walter Pötz Quantum coherent control of Coulomb
enhancement by two-color pulseshaping 398--404
R. K. Nesbet Can an independent-electron model be
exact for an N-electron system? . . . . 405--410
Y. Shigeta and
A. M. Ferreira and
V. G. Zakrzewski and
J. V. Ortiz Electron propagator calculations with
Kohn--Sham reference states . . . . . . 411--420
S. Yamanaka and
D. Yamaki and
S. Kiribayashi and
K. Yamaguchi Generalized spin density functional
theory for noncollinear molecular
magnetism II --- Influence of gradient
correction and self-interaction
correction . . . . . . . . . . . . . . . 421--431
Jacob Katriel and
Federico Zahariev and
Kieron Burke Symmetry and degeneracy in density
functional theory . . . . . . . . . . . 432--435
Marlina Slamet and
Viraht Sahni Quantal density functional theory of
excited states: Application to an
exactly solvable model . . . . . . . . . 436--448
P. L. de Boeij and
F. Kootstra and
J. G. Snijders Relativistic effects in the optical
response of HgSe by time-dependent
density functionals theory . . . . . . . 449--454
L. E. Porter Anomalous energy losses for light
projectiles traversing a polyvinylformyl
resin . . . . . . . . . . . . . . . . . 455--462
Olivier Quinet and
Beno\^\it Champagne Sum-frequency generation first
hyperpolarizability from time-dependent
Hartree--Fock method . . . . . . . . . . 463--468
K. K. Stavrev and
S. Urahata and
T. Herz and
J. Han and
D. Coucouvanis Theoretical study on the electronic
structure and properties of synthetic
MoFe$_3$S$_3$ compounds . . . . . . . . 469--474
M. G. Giuffreda and
M. S. Deleuze and
J.-P. François and
A. B. Trofimov Theoretical study of the vertical
electron excitation of linear carbon
clusters C$_3$, C$_5$, and C$_7$ . . . . 475--491
William T. G. Johnson and
Michael B. Sullivan and
Christopher J. Cramer meta and para substitution effects on
the electronic state energies and
ring-expansion reactivities of
phenylnitrenes . . . . . . . . . . . . . 492--508
Edward A. Boudreaux and
Eric Baxter SCMEH--MO calculations on Cr$_2$ and
Mo$_2$ molecules . . . . . . . . . . . . 509--513
Karissa Atticks and
Robert K. Bohn and
H. Harvey Michels Three conformers observed and
characterized in 1-hexyne . . . . . . . 514--519
Donald D. Shillady and
John Craig and
Sarah Rutan Explicitly correlated SCF study of small
hydrides . . . . . . . . . . . . . . . . 520--528
Ricardo Bicca de Alencastro and
Joaquim Delphino Da Motta Neto Semiempirical INDO/S study on the
solvatochromism of merocyanine dyes . . 529--538
Denis Jacquemin and
Beno\^\it Champagne Long-range effects in optimizing the
geometry of stereoregular polymers ---
IV: Explicit determination of the
helical angle . . . . . . . . . . . . . 539--545
J. Cruz and
L. M. R. Martínez-Aguilera and
R. Salcedo and
M. Castro Reactivity properties of derivatives of
2-imidazoline: an ab initio DFT study 546--556
S. P. Kwasniewski and
J. P. François and
M. S. Deleuze Temperature effects on the UV--Vis
electronic spectrum of \em
trans-stilbene . . . . . . . . . . . . . 557--568
Kevin C. Gross and
Paul G. Seybold Substituent effects on the physical
properties and pK$_a$ of phenol . . . . 569--579
Daniela S. Mainardi and
Perla B. Balbuena Surface segregation in bimetallic
nanoclusters: Geometric and
thermodynamic effects . . . . . . . . . 580--591
Richard F. W. Bader and
Chérif F. Matta Properties of atoms in crystals:
Dielectric polarization . . . . . . . . 592--607
Hidemi Nagao and
Yasutaka Kitagawa and
Takashi Kawakami and
Takashi Yoshimoto and
Hiroaki Saito and
Kizashi Yamaguchi Theoretical studies on field-induced
superconductivity in molecular crystals 608--618
Takashi Kawakami and
Yasutaka Kitagawa and
Fumitake Matsuoka and
Yoshifumi Yamashita and
Hiroshi Isobe and
Hidemi Nagao and
Kizashi Yamaguchi Possibilities of molecular magnetic
metals and high T$_c$ superconductors in
field effect transistor configurations 619--635
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 637--637
Anonymous List of participants . . . . . . . . . . 638--661
Stephen P. Molnar and
James W. King Theory and applications of the
integrated molecular transform and the
normalized molecular moment structure
descriptors: QSAR and QSPR paradigms . . 662--675
Peter Politzer and
Jane S. Murray and
Zenaida Peralta-Inga Molecular surface electrostatic
potentials in relation to noncovalent
interactions in biological systems . . . 676--684
Ginger M. Chateauneuf and
Richard E. Brown and
Bette Jo Brown Computational studies of
electron-transfer processes in old
yellow enzyme . . . . . . . . . . . . . 685--692
Vadim Alexandrov and
Mark Gerstein Calculating populations of subcellular
compartments using density matrix
formalism . . . . . . . . . . . . . . . 693--696
Paul W. Chun Thermodynamic molecular switch in
sequence-specific hydrophobic
interactions . . . . . . . . . . . . . . 697--712
Cristiano Ruch Werneck Guimarães and
Ricardo Bicca de Alencastro Evaluating the relative free energy of
hydration of new thrombin inhibitor
candidates using the finite difference
thermodynamic integration (FDTI) method 713--726
Matthew D. Liptak and
George C. Shields Experimentation with different
thermodynamic cycles used for $ p K_a $
calculations on carboxylic acids using
complete basis set and Gaussian-$n$
models combined with CPCM continuum
solvation methods . . . . . . . . . . . 727--741
Anonymous Preface: Proceedings of the
international conference on ``Electronic
Structure: Predictions and
Applications'' . . . . . . . . . . . . . 1--1
Anonymous List of participants . . . . . . . . . . 2--9
Xabier Lopez and
Darrin M. York and
Annick Dejaegere and
Martin Karplus Theoretical studies on the hydrolysis of
phosphate diesters in the gas phase,
solution, and RNase A . . . . . . . . . 10--26
Antonio Puente and
Llorenç Serra Wigner localization and dynamics in
two-electron semiconductor rings . . . . 27--34
S. Peter Apell and
John R. Sabin and
S. B. Trickey and
J. Oddershede Shape-dependent molecular
polarizabilities . . . . . . . . . . . . 35--39
E. Valderrama and
J. M. Ugalde Role of electron-electron coalescence
density in density functional theory . . 40--45
L. F. Errea and
A. Macías and
L. Méndez and
A. Riera and
B. Pons and
I. Sevila Study of molecular orbitals in momentum
space . . . . . . . . . . . . . . . . . 46--58
I. Martín and
A. M. Velasco and
C. Lavín Theoretical study of the Rydberg spectra
of chemically relevant isovalent
radicals . . . . . . . . . . . . . . . . 59--66
María J. González-Moa and
Carmen Terán and
Ricardo A. Mosquera AIM study of pyrimidyl carbocyclic
analogues of nucleosides based on
cyclopentene rings . . . . . . . . . . . 67--78
María Luz Hernández and
José María Alvariño and
Antonio Lagan\`a and
Marzio Rosi and
Antonio Sgamellotti Ab initio calculation and
quasi-classical dynamics study of the
two lowest potential energy surfaces of
the O($^1 D$) + HBr system . . . . . . . 79--89
T. Schönherr and
R. Linder and
U. Rosellen and
V. Schmid Spectroscopic and quantum chemical study
on electronic and geometric properties
of free and embedded dithizone molecules 90--99
Angels Carvajal and
Xiang-Yang Liu and
Pere Alemany and
Juan J. Novoa and
Santiago Alvarez Ligand effects and dimer formation in
dicoordinated copper(I) complexes . . . 100--105
L. F. Ruiz and
P. A. Hervieux and
J. Hanssen and
M. F. Politis and
F. Martín Molecular view of charge exchange in
ion-C$_{60}$ collisions . . . . . . . . 106--113
Carmen Barrientos and
Pilar Redondo and
Antonio Largo Ionization and protonation of MgC$_3$: A
theoretical study . . . . . . . . . . . 114--121
Ibon Alkorta and
Isabel Rozas and
Jose Elguero Theoretical study of the Si-H group as
potential hydrogen bond donor . . . . . 122--129
Fatima Ijjaali and
Manuel Alcamí and
Otilia Mó and
Manuel Yáñez High-level ab initio study of the N$^+$
($^3$P) + SH$_2$ reactions in the gas
phase: Role of spin-forbidden pathways 130--137
Laurence Boutreau and
Jeanine Tortajada and
Alberto Luna and
Manuel Alcamí and
Otilia Mó and
Manuel Yáñez Perturbation of the intramolecular
hydrogen bonds of glucose by Cu$^+$
association . . . . . . . . . . . . . . 138--144
J. Fernández and
F. Martín In search of new resonance structures in
dissociative photoionization of H$_2$ 145--150
Luis Rincón and
Rafael Almeida An analysis of the topology of the
electron charge density and the
reactant-product electronic structure
variation along the intrinsic reaction
coordinate . . . . . . . . . . . . . . . 151--166
J. C. Losada and
R. M. Benito and
F. J. Arranz and
F. Borondo Frequency map analysis and scars in
molecular vibrations . . . . . . . . . . 167--174
L. Seidel and
C. González-Giralda and
R. M. Benito and
F. Borondo Quantum manifestations of classical
trajectories in molecular systems . . . 175--181
L. F. Errea and
A. Macías and
L. Méndez and
I. Rabadán and
A. Riera and
P. Sanz Molecular treatment of charge transfer
cross sections in N$^{5+}$ collisions
with H$_2$ . . . . . . . . . . . . . . . 182--189
Jos Luis López and
Marcos Mandado and
Ana M. Graña and
Ricardo A. Mosquera Approximate transferability in
alkanenitriles . . . . . . . . . . . . . 190--198
Siegfried Höfinger and
Martin Wendland Method/basis set dependence of the
traceless quadrupole moment calculation
for N$_2$, CO$_2$, SO$_2$, HCl, CO,
NH$_3$, PH$_3$, HF, and H$_2$O . . . . . 199--217
R. J. Needs and
P. R. C. Kent and
A. R. Porter and
M. D. Towler and
G. Rajagopal Quantum Monte Carlo calculations for
ground and excited states . . . . . . . 218--225
F. Duque and
A. Mañanes and
L. M. Molina and
M. J. López and
J. A. Alonso Computer simulation of cluster
assembling . . . . . . . . . . . . . . . 226--238
R. Valiente and
F. Rodríguez and
J. A. Aramburu and
M. Moreno and
M. T. Barriuso and
C. Sousa and
C. de Graaf Optical spectroscopy of
(C$_2$H$_5$NH$_3$)$_2$CdCl$_4$:Cu$^{2+}$
under pressure: Study of Cu$^{2+}$ local
structure from theoretical calculations 239--244
B. L. Burrows and
M. Cohen and
T. Feldmann A theory of shift operators with
applications to nonharmonic systems . . 245--255
Feiwu Chen and
E. R. Davidson and
Suehiro Iwata New time-independent perturbation theory
for the multireference problem . . . . . 256--264
Shi-Hai Dong and
R. Lemus Ladder operators for the modified
Pöschl--Teller potential . . . . . . . . 265--272
Ralph G. Pearson Improving the energies of approximate
wave functions using the concepts of
density functional theory . . . . . . . 273--279
Michael C. Böhm and
Joachim Schulte and
Rafael Ramírez On the influence of nuclear fluctuations
on calculated NMR shieldings of benzene
and ethylene: a Feynman path integral-ab
initio investigation . . . . . . . . . . 280--296
P. Cabral do Couto and
R. C. Guedes and
B. J. Costa Cabral and
J. A. Martinho Simões Phenol O-H bond dissociation energy in
water clusters . . . . . . . . . . . . . 297--304
Ji Zhang and
Jijun Xiao and
Heming Xiao Theoretical studies on heats of
formation for cubylnitrates using
density functional theory B3LYP method
and semiempirical MO methods . . . . . . 305--312
Roberto C. Bochicchio and
Diego R. Alcoba Erratum: On equilibrium intensive
thermodynamic properties of composed
$p$-particles in many-body systems . . . 313--321
Alfred D. French and
Glenn P. Johnson and
Anne-Marie Kelterer and
Michael K. Dowd and
Christopher J. Cramer Erratum: QM/MM distortion energies in
di- and oligosaccharides complexed with
proteins . . . . . . . . . . . . . . . . 322--322
Anonymous Erratum: Introduction . . . . . . . . . 323--323
Anonymous Erratum: List of participants . . . . . 324--324
S. A. Alexander and
R. L. Coldwell Solution of the Kronig--Penney model
using variational Monte Carlo . . . . . 325--329
S. Mukhopadhyay and
K. Bhattacharyya Bound states of oscillators in infinite
and finite domains: A semiclassical
study . . . . . . . . . . . . . . . . . 330--341
R. K. Nesbet Orbital functional theory of linear
response and excitation . . . . . . . . 342--346
Weihua Zhu and
Guo-Shi Wu and
Yuansheng Jiang Incorporation of solvent effects into
density functional predictions of
molecular polarizabilities and
hyperpolarizabilities . . . . . . . . . 347--355
Ljup\vco Pejov Interaction of acetonitrile with
alkaline metal cations: A density
functional, coupled-cluster, and
quadratic configuration interaction
study . . . . . . . . . . . . . . . . . 356--367
P. Kolandaivel and
T. Mahalingam and
K. Sugandhi Polarizability and chemical hardness ---
A combined study of wave function and
density functional theory approach . . . 368--375
S. Mateos-Cortés and
E. Ley-Koo and
S. A. Cruz Hydrogen molecular ion inside penetrable
prolate spheroidal boxes: Electronic and
vibrational properties . . . . . . . . . 376--389
Weihua Zhu and
Guo-Shi Wu and
Yuansheng Jiang Substitution effects on the molecular
structures and the longitudinal
molecular polarizabilities of all-trans
polyacetylene oligomers of increasing
size . . . . . . . . . . . . . . . . . . 390--400
Tomofumi Tada and
Yuriko Aoki An analytical molecular orbital approach
for modeling of low-dimensional
conductors in molecular crystals . . . . 401--415
C. R. Sarma and
N. Ravi Shankar and
S. Rettrup A graphical scheme for representing
many-electron spin-free configurations 417--421
Raul Palmeiro and
Luis Manuel Frutos and
Obis Castaño Note on the theory of bifurcation of
chemical reactions . . . . . . . . . . . 422--425
B. A. Kotsos and
M. E. Grypeos Variation of the $ \hbar \omega $ with
the particle number and the appearance
of ``kinks'' for atomic clusters . . . . 426--432
Shi-Hai Dong and
R. Lemus and
A. Frank Ladder operators for the Morse potential 433--439
I. I. Guseinov and
B. A. Mamedov On the calculation of arbitrary
multielectron molecular integrals over
Slater-type orbitals using recurrence
relations for overlap integrals. III.
Auxiliary functions $ Q^q_{nn'} $ and $
G^q_{-nn'} $ . . . . . . . . . . . . . . 440--449
I. I. Guseinov and
B. A. Mamedov On the calculation of arbitrary
multielectron molecular integrals over
Slater-type orbitals using recurrence
relations for overlap integrals. IV. Use
of recurrence relations for basic
two-center overlap and hybrid integrals 450--455
Yuuichi Orimoto and
Yuriko Aoki Ab initio through-space/bond interaction
analysis of the long C-C bonds in
Bi(anthracene-9,10-dimethylene)
photoisomers . . . . . . . . . . . . . . 456--467
Dongju Zhang and
Yongjun Liu and
Haiquan Hu and
Chengbu Liu Inner-sphere reorganization for redox
pairs M(NH$_3$)$_6^{2 + / 3+}$ (M $=$
Mn, Fe, and Co): Models and calculations 468--477
R. Rajeswara Palanichamy and
K. Iyakutti Structural stability analysis of Wigner
crystal with Gaussian and Yukawa-type
positive background . . . . . . . . . . 478--486
Monika S. K. Fuchs and
Alexey M. Shor and
Notker Rösch The hydration of the uranyl dication:
Incorporation of solvent effects in
parallel density functional calculations
with the program \sc ParaGauss . . . . . 487--501
Rita Kakkar and
Bhupendra K. Sarma Theoretical study of the excited singlet
and triplet states of alloxan . . . . . 502--509
Hiromi Nakai Simultaneous determination of nuclear
and electronic wave functions without
Born--Oppenheimer approximation: Ab
initio NO+MO/HF theory . . . . . . . . . 511--517
Daren Guan and
Xizhang Yi and
Qingtian Meng and
Yujun Zheng and
Jianzhong Wu and
Jiazhong Sun Statistical mechanics of energy transfer
in gas-surface scattering: A dynamical
Lie algebraic approach . . . . . . . . . 518--530
Xue Dong Gong and
He Ming Xiao and
He Tian Comparative studies on the structures,
infrared spectrum, and thermodynamic
properties of phthalocyanine using ab
initio Hartree--Fock and density
functional theory methods . . . . . . . 531--540
Abraham F. Jalbout High level ab initio and density
functional theory calculations of the
dissociation energies, ionization
energies, geometrical variations, and
vibrational modes of ground and excited
CO$_2$, CO$_2^+$, and CO$_2^{2+}$ . . . 541--568
Xue-Shen Liu and
Li-Wei Su and
Pei-Zhu Ding Symplectic algorithm for use in
computing the time-independent
Schrödinger equation . . . . . . . . . . 1--11
M. Kohout On the relationship between the
one-electron and Bohm's quantum
potential . . . . . . . . . . . . . . . 12--14
T. Özdo\ugan and
M. Orbay Evaluation of two-center overlap and
nuclear attraction integrals over
Slater-type orbitals with integer and
noninteger principal quantum numbers . . 15--22
A. I. Panin Pure representability problem and new
models of the electronic Fock space . . 23--36
Henk Buck Calculated geometries of dications of
bis odd-membered $ \pi $-ring systems
containing a NCN fragment and related $
\pi $-systems. An opposite out-of-plane
rotation of the $ 4 n \pi $-ring
subsystems . . . . . . . . . . . . . . . 37--48
Zhengyu Zhou and
Guang Chen and
Xingmin Zhou and
Hui Fu Computational studies on density
function theory for the bimolecular
metathesis reaction CH$_3$ + HCl $
\leftrightarrow $ CH$_4$ + Cl . . . . . 49--57
Lluís Amat and
Ramon Carbó-Dorca Use of promolecular ASA density
functions as a general algorithm to
obtain starting MO in SCF calculations 59--67
B. L. Burrows and
A. T. Amos Wavepacket propagation in simple
molecular systems . . . . . . . . . . . 68--80
A. K. Das and
M. Ehara and
H. Nakatsuji Excited states of Na and Al
iso-electronic ions: Symmetry adapted
cluster-configuration interaction study 81--88
Fernando Mendizabal and
Claudio Olea-Azar Metallomacrocycle (MacM) complex with
cyanide as bridged ligand: Electronic
structures of [MacMCN]$_n$ . . . . . . . 89--100
Vladimir A. Basiuk and
Alvaro H. Crevenna Escobar and
Héctor M. Montiel Molina Basis set effects on B3LYP geometries
and energies: case study of interstellar
reaction HN\doublebondCH$_2$ +$^\cdot $
C\triplebondN $ \rightarrow $
H$_2$N\bondC($^\cdot
$)H\bondC\triplebondN . . . . . . . . . 101--109
Dulal C. Ghosh and
Jibanananda Jana and
Soma Bhattacharyya Density functional and molecular orbital
study of physical process of inversion
of nitrogen trifluoride (NF$_3$)
molecule . . . . . . . . . . . . . . . . 111--134
Hiroshi Ichikawa and
Ken Sakata Aromaticity/antiaromaticity in cyclic
conjugated hydrocarbons . . . . . . . . 135--144
Arvids Stashans and
Cesar Zambrano and
Alfredo Sanchez and
Luis Miguel Procel Structural properties of PbTiO$_3$ and
PbZr$_x$Ti$_{1 - x}$O$_3$: A
quantum-chemical study . . . . . . . . . 145--151
Congmin Kang and
Dacheng Feng and
Chuansong Qi and
Weian Zhao and
Zhengting Cai Comparative study of folate cofactor
models . . . . . . . . . . . . . . . . . 152--157
Damián A. Scherlis and
Darío A. Estrin Structure and spin-state energetics of
an iron porphyrin model: An assessment
of theoretical methods . . . . . . . . . 158--166
Dennis Caldwell Book review . . . . . . . . . . . . . . 167--167
Dennis Caldwell Book review . . . . . . . . . . . . . . 168--169
F. P. Temme On Uniform $ (1 \leq I_i \leq 3) $
$n$-fold $ I^{\rm outer} M(i_1 \cdots
i_n)$ dual tensorial sets, spin irreps
from $ S U(3 \leq m) \times {\cal S}_n
\supset \cdots \supset {\cal S}_n$
weight sets: a direct role for $
(n)$-partitional catalogs of $ {\cal
S}_n$ combinatorics in spin physics . . 171--180
Yuxiang Bu The bonding character of AlSO isomers in
quartet excited states: Ab initio and
density functional theory studies . . . 181--191
Zun Yao Wang and
Xue Dong Gong and
Jin Shan Li and
He Ming Xiao An investigation on the reaction
mechanism of the F$_2$ + Cl$_2$ $
\rightarrow $ 2ClF using the B3LYP
method . . . . . . . . . . . . . . . . . 192--197
Roman F. Nalewajski and
El\vzbieta \'Switka and
Artur Michalak Information distance analysis of
molecular electron densities . . . . . . 198--213
J. Antolín and
J. C. Cuchí and
J. C. Angulo Minimum cross-entropy estimation of
internally folded densities from Compton
profiles . . . . . . . . . . . . . . . . 214--219
A. Dhouib and
K. Essalah and
B. Tangour and
M. Abderraba Gyroscopic tensor ab initio calculation
of the molecular crystals: (Mo$_6$ $
X_{14}$)$^{2-}$ Y$^-$ (TTF$^+$)$_3$ (X
$=$ Br, Cl and Y $=$ Br, Cl, I) . . . . 220--224
Franklin Erazo and
Arvids Stashans Structural and electronic properties of
La-doped CaTiO$_3$ crystal . . . . . . . 225--231
Kay J. Steen and
Lars Erik Smith Reducing search time for optimal
geometry of small molecular clusters . . 232--239
Humberto Soscún and
Olga Castellano and
Javier Hernández and
Alan Hinchliffe Theoretical study of the structural,
vibrational, and topologic properties of
the charge distribution of the molecular
complexes between thiophene and Brönsted
acid sites of zeolites . . . . . . . . . 240--253
Rovshan G. Sadygov and
Daniel Neuhauser Dynamics of primary charge separation in
bacterial photosynthesis using the
multilevel Redfield-Davies secular
approach . . . . . . . . . . . . . . . . 254--263
P. Mach and
J. Urban and
J. Leszczynski Ab initio study of electronic spectra
of merocyanine 540 and its photoproducts 265--269
F. J. Gálvez and
E. Buendía and
A. Sarsa Variational Monte Carlo calculations for
some cations and anions of the first-row
atoms using explicitly correlated wave
functions . . . . . . . . . . . . . . . 270--274
Agostinho Serrano and
Sylvio Canuto Effect of bond-length alternation on the
dipole hyperpolarizability of phenol
blue . . . . . . . . . . . . . . . . . . 275--279
Zhengyu Zhou and
Xueli Cheng and
Aiping Fu and
Dongmei Du Theoretical calculation of activation
energy barrier from vibrational
frequencies for the reaction of O($^3$P)
with CHFCl . . . . . . . . . . . . . . . 280--287
Lai-Cai Li and
Jing Wang and
Xin Wang and
An-Min Tian and
Ning-Bew Wong Quantum chemical study of the reaction
mechanism of ozone and methane with
fluorine and chlorine atoms . . . . . . 288--292
Nengwu Zheng and
Tao Wang and
Dongxia Ma and
Tao Zhou Simple method for the precise
calculation of atomic energy levels of
IB elements in the periodic table . . . 293--302
Anik Peeters and
C. Van Alsenoy and
F. Bartha and
F. Bogár and
M.-L. Zhang and
V. E. Van Doren Ab initio calculation of the Young's
modulus of$ \alpha $-polyamides . . . . 303--310
Carlos Mauricio R. Sant'Anna and
Vivian Passos De Souza and
Deogenes Santos De Andrade Semiempirical simulation of a
theta-class glutathione
S-transferase-catalyzed glutathione
attack to the allelochemical DIMBOA . . 311--321
E. Romera and
J. S. Dehesa and
T. Koga Erratum: Analytical Schwartz density
applied to heavy two-electron ions . . . 322--322
Paul W. Chun Beyond the Planck--Benzinger thermal
work function: New insights into the
role of molecular switches in biology 323--353
Aleksandra Miri\'c and
Milo\vs Mil\vci\'c and
Sne\vzana D. Zari\'c Theoretical study of metal ligand
aromatic cation-$ \pi $ interactions of
[Co(NH$_3$)$_6$]$^{3+}$ with benzene . . 354--359
Shengyu Feng and
Dacheng Feng and
Meijiang Li and
Yufang Zhou Theoretical studies on the structures
and isomerization of methylene
lithium-chlorosilylenoid H$_2$ C SiLiCl 360--365
S. Olszewski and
M. Baszczak Magnetoresistance effect, Runge--Lenz
vector, and the torque vector due to
anisotropy of electron orbits in cubic
lattices submitted to the action of a
constant magnetic field . . . . . . . . 366--377
H. Moustafa and
S. El-Taher and
M. F. Shibl and
Rifaat Hilal Equilibrium geometry and gas-phase
proton affinity of 2-thiouracil
derivatives . . . . . . . . . . . . . . 378--388
H. Moustafa and
K. M. El-Sawy and
Rifaat Hilal Electronic structure of some adenosine
receptor antagonists: I. Equilibrium
geometries, charge density
distributions, and substituent effects 389--399
Anonymous Photo of Gilda H. Loew . . . . . . . . . 1--1
Harel Weinstein and
Hugo O. Villar Preface . . . . . . . . . . . . . . . . 3--4
Anonymous Gilda H. Loew, Ph.D. list of
publications . . . . . . . . . . . . . . 5--16
Anonymous Gilda H. Loew, Ph.D., C. V. . . . . . . 17--18
Peter Politzer and
Jane S. Murray and
Monica C. Concha The complementary roles of molecular
surface electrostatic potentials and
average local ionization energies with
respect to electrophilic processes . . . 19--27
Eleanore Seibert and
J. B. Alexander Ross and
Roman Osman Quantum mechanical investigation of the
electronic structure and spectral
properties of
6,8-dimethylisoxanthopterin . . . . . . 28--33
Alexander V. Nemukhin and
Igor A. Topol and
Stanley K. Burt Energy profiles for the rate-limiting
stage of the serine protease prototype
reaction . . . . . . . . . . . . . . . . 34--40
Cezary Czaplewski and
Daniel R. Ripoll and
Adam Liwo and
Sylwia Rodziewicz-Motowid\lo and
Ryszard J. Wawak and
Harold A. Scheraga Can cooperativity in hydrophobic
association be reproduced correctly by
implicit solvation models? . . . . . . . 41--55
Marta Filizola and
Danni L. Harris Molecular determinants of recognition
and activation at
GABA$_A$/benzodiazepine receptors . . . 56--64
Irache Visiers and
Barbara J. Ebersole and
Stella Dracheva and
Juan Ballesteros and
Stuart C. Sealfon and
Harel Weinstein Structural motifs as functional
microdomains in G-protein-coupled
receptors: Energetic considerations in
the mechanism of activation of the
serotonin 5-HT$_{2A}$ receptor by
disruption of the ionic lock of the
arginine cage . . . . . . . . . . . . . 65--75
Judy Barnett-Norris and
Dow P. Hurst and
Kurt Buehner and
Juan A. Ballesteros and
Frank Guarnieri and
Patricia H. Reggio Agonist alkyl tail interaction with
cannabinoid CB1 receptor V6.43/I6.46
groove induces a helix $6$ active
conformation . . . . . . . . . . . . . . 76--86
Alexandra Kilshtain-Vardi and
Gil Shoham and
Amiram Goldblum Mechanism of action of zinc proteinases:
A MNDO/d/H study of alternative
general-acid general-base catalytic
pathways for carboxypeptidase-A . . . . 87--98
James Rabinowitz and
Stephen Little and
Katrina Brown Why does $5$-methylchrysene interact
with DNA as both a planar and a
nonplanar polycyclic aromatic
hydrocarbon? Quantum mechanical studies 99--106
Oriol Llorens and
Juan J. Perez and
Hugo O. Villar Investigation of structural and
electronic biases in mutagenic compounds 107--117
Guillermina L. Estiú and
Rodolfo M. Rasia and
Julia A. Cricco and
Alejandro J. Vila and
Michael C. Zerner Is there a bridging ligand in
metal-substituted zinc $ \beta
$-lactamases? A spectroscopic and
theoretical answer . . . . . . . . . . . 118--132
Giuliano Alagona and
Caterina Ghio and
Susanna Monti $5$-fluorouracil dimers in aqueous
solution: molecular dynamics in water
and continuum solvation . . . . . . . . 133--146
Andrew T. Pudzianowski A protoporphyrin IX-based model for
cytochrome P-450 iron-binding
inhibitors: SAM1 calculations of
structure and complexation enthalpy . . 147--153
O. Tapia and
Henk Fidder and
Vicent S. Safont and
Mónica Oliva and
Juan Andrés Enzyme catalysis: Transition structures
and quantum dynamical aspects: Modeling
Rubisco's oxygenation and carboxylation
mechanisms . . . . . . . . . . . . . . . 154--166
Ramon Carbó-Dorca and
Emili Besalú Fundamental quantum QSAR (Q$^2$ SAR)
equation: extensions, nonlinear terms,
and generalizations within extended
Hilbert-Sobolev spaces . . . . . . . . . 167--182
Danni L. Harris Cytochrome P450nor: A nitric oxide
reductase --- Structure, spectra, and
mechanism . . . . . . . . . . . . . . . 183--200
Marta Filizola and
Juan J. Perez Assessment of the bioactive conformation
of the vasoactive intestinal peptide by
computational methods . . . . . . . . . 201--210
Thomas L. Poulos and
Tiffany Barrows and
B. Bhaskar and
Christopher A. Bonagura and
Huiying Li Coupling crystallography and
computational biochemistry in
understanding heme enzyme structure and
function . . . . . . . . . . . . . . . . 211--219
Gustavo A. Arteca and
Kalyani Veluri Metastability of protein native folds
with respect to global variations in
primary sequence . . . . . . . . . . . . 220--225
David E. Woon Ab initio quantum chemical studies of
reactions in astrophysical ices. 4.
Reactions in ices involving HCOOH,
CH$_2$ NH, HCN, HNC, NH$_3$, and H$_2$O 226--235
Eric C. Magnuson and
Jessica Koehler and
Gene Lamm and
George R. Pack Mg(H$_2$O)$_6^{2+}$--$ \pi $ (cytosine)
interactions in a DNA dodecamer . . . . 236--243
Antonio Carlos Niedwieski and
Jaísa Fernandes Soares and
George Jeffery Leigh and
Fábio Souza Nunes and
Joaquim Delphino Da Motta Neto Semiempirical INDO/S calculations on the
absorption spectrum of mono- and
trinuclear vanadium(II) complexes . . . 245--251
A. Canal Neto and
F. E. Jorge and
M. De Castro Improved generator coordinate
Hartree--Fock method applied to generate
Gaussian basis sets for the
isoelectronic series of the atoms He to
Ne . . . . . . . . . . . . . . . . . . . 252--262
Shun S. Lo and
Daniel A. Morales Closed-form rectangular atomic wave
functions of an $N$-dimensional atom . . 263--274
Haiquan Hu and
Zhida Chen Effect of the orbitals of the bridging
group on magnetic coupling . . . . . . . 275--279
J. C. López V. and
A. L. Rivera and
Yu. F. Smirnov and
A. Frank Simple evaluation of Franck--Condon
factors and non-Condon effects in the
Morse potential . . . . . . . . . . . . 280--295
Tarmo Tamm and
Jüri Tamm and
Mati Karelson Theoretical study of the effect of
counterions on the structure of pyrrole
oligomers . . . . . . . . . . . . . . . 296--301
N. M. Avram and
Gh. E. Dr\=ag\=anescu and
M. R. Kibler $ E \otimes \epsilon $ Jahn--Teller
anharmonic coupling for an octahedral
system . . . . . . . . . . . . . . . . . 303--309
Chandan Kumar Modal and
S. P. Bhattacharyya Time-dependent Fourier grid Hamiltonian
method for studying the curve crossing
dynamics: Dynamics of predissociation of
NaI . . . . . . . . . . . . . . . . . . 310--316
Daniel A. Morales Bounds for the total $ \pi $-electron
energy . . . . . . . . . . . . . . . . . 317--330
Xue Dong Gong and
He Ming Xiao and
Pin Gao and
He Tian Effect of trimethylsilyl substitution on
the structure and properties of
phthalocyanine: A density functional
theory study . . . . . . . . . . . . . . 331--341
J. M. Hernández and
Ana M. Herrera and
J. García-Serrano and
J. F. Rivas-Silva Theoretical study of
$p$-methacryloyl-aminophenylarsonic acid 342--346
Siwei Bi and
Chengbu Liu and
Changqiao Zhang Structural modeling and
magnetostructural correlations for
heterobinuclear Cu(II)--Ni(II) complex 347--354
Rui P. S. Fartaria and
Fernando M. S. Silva Fernandes and
Filomena F. M. Freitas and
Pedro C. R. Rodrigues Erratum: Phase behavior of C$_{60}$ by
computer simulation using ab-initio
interaction potential . . . . . . . . . 355--355
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 357--357
Alexey V. Sokolov Radical addition to the vinyl C$ \equiv
$C bond: Quantum chemistry model of the
reaction . . . . . . . . . . . . . . . . 358--369
A. V. Sinitsky and
M. B. Darhovskii and
A. L. Tchougréeff and
I. A. Misurkin Effective crystal field for trivalent
first transition row ions . . . . . . . 370--379
Vladimir I. Pupyshev Hellmann--Feynman theorem near the
threshold . . . . . . . . . . . . . . . 380--391
F. Torrens Computing the Kekulé structure count for
alternant hydrocarbons . . . . . . . . . 392--397
V. O. Cheranovskii and
E. V. Ezerskaya and
I. Özkan Energy spectrum of extended Hubbard
model with spin-dependent hopping and
related spin ladder model . . . . . . . 398--402
A. M. Tokmachev and
A. L. Tchougréeff Generic molecular mechanics as based on
local quantum description of molecular
electronic structure . . . . . . . . . . 403--413
Vadim A. Bataev and
Eugeniy K. Dolgov and
Alexandr V. Abramenkov and
Vladimir I. Pupyshev and
Igor A. Godunov Features of the fluorine-substituted
acetaldehydes dynamics in the low-lying
electronic states: Quantum mechanical
study of the CHF$_2$CHO molecule lowest
excited singlet state . . . . . . . . . 414--425
Andréi Zaitsevskii and
Christian Teichteil Ab initio quasirelativistic calculations
on electronic transitions in ICl by the
multireference many-body perturbation
theory . . . . . . . . . . . . . . . . . 426--432
Helen N. Timokhina and
Alexander A. Ovchinnikov and
Konstantin V. Bozhenko Ab initio quantum chemical calculations
of a cluster C$_8$H$_{12}$ . . . . . . . 433--435
A. Y. Timoshkin and
E. I. Davydova and
T. N. Sevastianova and
A. V. Suvorov and
H. F. Schaefer Relationship between the energy of
donor--acceptor bond and the
reorganization energy in molecular
complexes . . . . . . . . . . . . . . . 436--440
Elena F. Sheka and
Ekaterina A. Nikitina and
Valentin A. Zayets and
Ilya Ya. Ginzburg High-spin silicon fullerene Si$_{60}$
and its oligomers . . . . . . . . . . . 441--448
Parvaz K. Berzigiyarov and
Valentin A. Zayets and
Ilya Ya. Ginzburg and
Vladimir F. Razumov and
Elena F. Sheka NANOPACK: Parallel codes for
semiempirical quantum chemical
calculations of large systems in the $ s
p$- and $ s p d$-basis . . . . . . . . . 449--462
S. P. Dolin and
A. A. Levin and
T. Yu. Mikhailova and
M. V. Solin and
L. I. Trakhtenberg Quantum chemistry of ferroelectric
solids: Electronic structures and
peculiar behavior of zero-dimensional
K$_3$H(SO$_4$)$_2$-like materials . . . 463--471
R. A. Evarestov and
A. I. Panin Effects of electronic correlation on
local properties of electronic structure
of TiO$_2$ and Ti$_2$O$_3$ crystals: DFT
and post-HF approaches . . . . . . . . . 472--480
Irina V. Beregovaya and
Lyudmila N. Shchegoleva Potential energy surfaces of
fluorobenzene radical anions . . . . . . 481--488
I. D. Mikheikin and
I. K. Vorontsova and
I. A. Abronin Reactivity of molecular oxygen on the
surface of ionic crystals . . . . . . . 489--495
Yulia V. Novakovskaya and
Nikolai F. Stepanov Hydrated electron: Nonempirical cluster
approach . . . . . . . . . . . . . . . . 496--506
V. F. Khrustov and
D. E. Kostychev Multiconfigurational Green's function
approach with quasidegenerate
perturbation theory . . . . . . . . . . 507--518
E. Z. Liverts Unconventional consideration of the
symmetry properties --- New techniques
and computer codes: Application for
high-temperature superconductors . . . . 519--524
V. N. Vasyukov and
V. A. Shapovalov and
V. P. Dyakonov and
A. F. Dmitruk and
E. I. Aksimentjeva and
H. Szymczak and
S. Piechota Investigation of structure of Fe$^3 + $
magnetic center in polyparaphenylene . . 525--529
L. M. Timofeeva and
Y. A. Vasilieva and
N. A. Kleshcheva and
G. L. Gromova and
D. A. Topchiev Radical polymerization of diallylamine
compounds: From quantum chemical
modeling to controllable synthesis of
high-molecular-weight polymers . . . . . 531--541
Vladimir B. Kobychev and
Nadezhda M. Vitkovskaya and
Irina L. Zaytseva and
Elena Yu. Larionova and
Boris A. Trofimov Theoretical analysis of pyrrole anions
addition to carbon disulfide and carbon
dioxide . . . . . . . . . . . . . . . . 542--548
Andrzej Burewicz and
Nikodem Miranowicz Categorization of visualization tools in
aspects of chemical research and
education . . . . . . . . . . . . . . . 549--563
V. A. Morozov and
Y. M. Dubina Modeling of vibronic interaction and
chaotic dynamics in electronic and
nuclear subsystems of molecules . . . . 564--569
Ludmila V. Yakushevich Modeling the internal mobility of the
molecule of DNA . . . . . . . . . . . . 570--578
Artem V. Kabanov and
Vladislav M. Komarov Polymorphism of hydrogen bonding in the
short double helixes of
oligonucleotides: Semiempirical quantum
chemical study . . . . . . . . . . . . . 579--587
M. B. Darhovskii and
M. G. Razumov and
I. V. Pletnev and
A. L. Tchougréeff Hybrid molecular mechanics: For
effective crystal field method for
modeling potential energy surfaces of
transition metal complexes . . . . . . . 588--605
Dimitry V. Korolkov and
Olga V. Sizova Electronic structure of adamantane . . . 606--613
G. A. Skorobogatov Deduction of the Klein--Fock--Gordon
equation from a non-Markovian stochastic
equation for real pure-jump process . . 614--623
K. K. Kalninsh and
A. F. Podolsky Electronic excitation in anionic
polymerization of butadiene:
Nonempirical calculations of reaction
complexes . . . . . . . . . . . . . . . 624--633
Gennady N. Chuev and
D. M. Schrader and
Sergey V. Stepanov and
Vsevolod M. Byakov Quantum mechanics of solvated complexes:
A test for positronium . . . . . . . . . 634--641
V. P. Smirnov and
R. A. Evarestov and
D. E. Usvyat Wannier-type atomic functions and
chemical bonding in crystals . . . . . . 642--651
Mikhayl F. Budyka and
Tatyana S. Zyubina and
Alexander G. Ryabenko Computer modeling of C$_2$ cluster
addition to fullerene C$_{60}$ . . . . . 652--662
Massimo Ragazzi and
Paola Carbone and
Dino R. Ferro Ab initio molecular modeling of $^{13}$C
NMR chemical shifts of polymers. 1.
Ethylene--norbornene copolymers . . . . 663--669
M. Fleisher and
V. Stonkus and
L. Leite and
E. Lukevics Theoretical investigations of
1,4-butanediol and 2-butene-1,4-diol
cyclodehydration using postprocessing
visualization of quantum chemical
calculation data . . . . . . . . . . . . 670--675
I. S. Nikiforov and
D. A. Filippov Calculation of a power spectrum and
definition of wave functions of an ion
Cr$^{3+}$ in antiferromagnetic crystal
Cr$_2$O$_3$ in the model of a
crystalline field . . . . . . . . . . . 676--680
N. S. Mosyagin and
A. V. Titov and
R. J. Buenker and
H.-P. Liebermann and
A. B. Alekseyev GRECP/MRD-CI calculations on the Hg atom
and HgH molecule . . . . . . . . . . . . 681--686
T. A. Isaev and
N. S. Mosyagin and
A. V. Titov and
A. B. Alekseyev and
R. J. Buenker GRECP/5e-MRD-CI calculation of the
electronic structure of PbH . . . . . . 687--690
K. Bandyopadhyay and
K. Bhattacharyya and
A. K. Bhattacharya Exploiting the interdependence of
maximum entropy parameters in eigenvalue
problems . . . . . . . . . . . . . . . . 691--700
Frank E. Harris Analytic evaluation of two-center STO
electron repulsion integrals via
ellipsoidal expansion . . . . . . . . . 701--734
Zeynel Yalçin and
Mehmet \cSim\csek Potential harmonic approximation in
atomic three-body systems with
Fues--Kratzer-type potential . . . . . . 735--741
Ma\lgorzata Bancewicz Spectral density distribution moments of
a Hamiltonian of $N$ coupled Morse
oscillators: The large-$N$ limit . . . . 742--749
J. M. Martínez-Magadán and
A. Cuán and
M. Castro An embedded QM/MM study for different
SiO$_2$ /Al$_2$O$_3$ ratios of the
HZSM-5 zeolite and for their interaction
with $n$-heptane . . . . . . . . . . . . 750--766
M. Alcolea Palafox and
J. L. Núñez and
M. Gil Theoretical quantum chemical study of
benzoic acid: Geometrical parameters and
vibrational wavenumbers . . . . . . . . 1--24
Mauricio Alcolea Palafox and
Nerea Iza and
Manuel Gil and
José Luís Núñez Quantum chemical study of several
monocyclic complex $ \beta $-lactam C-3,
C-4, and N-derivatives, and $ \beta
$-ring model molecules . . . . . . . . . 25--47
Antoni Salv\`a and
Josefa Donoso and
Juan Frau and
Francisco Muñoz Theoretical studies on transimination of
vitamin B6 analogs . . . . . . . . . . . 48--56
A. V. Nikolaev and
P. N. Dyachkov Solution of periodic Poisson's equation
and the Hartree--Fock approach for
solids with extended electron states:
Application to linear augmented plane
wave method . . . . . . . . . . . . . . 57--85
Kian Molawi and
Aron J. Cohen and
Nicholas C. Handy Left--right and dynamic correlation . . 86--93
Cleanthes A. Nicolaides Time asymmetry, nonexponential decay,
and complex eigenvalues in the theory
and computation of resonance states . . 94--105
Shan Xi Tian and
Ke Zun Xu Prototropic tautomers of
5-methylcytosine and enthalpy changes of
their protonation, deprotonation, and
deamination: Hybrid density functional
B3LYP study . . . . . . . . . . . . . . 106--120
Edward A. Salter and
A. Wierzbicki Two charged particles in a
two-dimensional well . . . . . . . . . . 121--128
Adelio R. Matamala Discrete and continuum quantum states
for the Kratzer oscillator . . . . . . . 129--134
Alexandre T. Castro and
Jose D. Figueroa-Villar Molecular structure, conformational
analysis and charge distribution of
pralidoxime: Ab initio and DFT studies 135--146
M. Alcolea Palafox and
M. Gil and
J. L. Núñez and
G. Tardajos Study of phenothiazine and $N$-methyl
phenothiazine by infrared, Raman,
$^1$H-, and $^{13}$C-NMR spectroscopies 147--171
Petter Persson and
Sten Lunell and
Lars Ojamäe Quantum chemical prediction of the
adsorption conformations and dynamics at
HCOOH-covered ZnO(1010) surfaces . . . . 172--180
Yavor Delchev and
Alia Tadjer Preface: Proceedings of the Sixth
European Workshop on Quantum Systems in
Chemistry and Physics . . . . . . . . . 181--182
Anonymous List of the participants . . . . . . . . 183--189
G. J. Halász and
Á. Vibók and
S. Suhai and
I. Mayer Toward a BSSE-free description of
strongly interacting systems . . . . . . 190--197
I. Huba\'c and
P. Mach and
S. Wilson A posteriori corrections to
multireference limited configuration
interaction based on a Brillouin--Wigner
perturbative analysis . . . . . . . . . 198--207
Jiabo Li and
Roy McWeeny VB2000: Pushing valence bond theory to
new limits . . . . . . . . . . . . . . . 208--216
A. I. Kuleff and
Y. I. Delchev and
P. Tz. Yotov and
Tz. Mineva and
J. Maruani Formulation of Strutinsky's method for
atomic systems in the extended
Kohn--Sham scheme . . . . . . . . . . . 217--226
H. M. Quiney and
V. N. Glushkov and
S. Wilson The Dirac equation in the algebraic
approximation: VIII. Comparison of
finite basis set and finite element
molecular Dirac--Hartree--Fock
calculations for the H$_2$, LiH, and BH
ground states . . . . . . . . . . . . . 227--236
V. N. Glushkov and
S. Wilson Distributed Gaussian basis sets:
Variationally optimized $s$-type sets
for H$_2$, LiH, and BH . . . . . . . . . 237--247
Iva\"\ilo M. Mladenov Quantization on curved surfaces . . . . 248--254
Eugene S. Kryachko and
António J. C. Varandas Existence of strictly diabatic basis
sets for the two-state problem . . . . . 255--259
A. Y. Tsaune and
Y. A. Podolyak and
V. N. Glushkov and
M. P. D'Yachenko Variational problem for ground and
excited rovibronic states on the basis
of a molecular Hamiltonian in the
principal central axes . . . . . . . . . 260--267
I. G. Kaplan Is the Pauli exclusive principle an
independent quantum mechanical
postulate? . . . . . . . . . . . . . . . 268--276
Vincenzo Aquilanti and
Andrea Beddoni and
Andrea Lombardi and
Robert Littlejohn Hyperspherical harmonics for polyatomic
systems: Basis set for kinematic
rotations . . . . . . . . . . . . . . . 277--291
Svetoslav Rashev Complex symmetrized analysis of benzene
vibrations . . . . . . . . . . . . . . . 292--298
Dennis Bonatsos and
D. Lenis and
P. P. Raychev and
P. A. Terziev Supershells in deformed harmonic
oscillators and atomic clusters . . . . 299--312
Eric R. Bittner and
Jeremy B. Maddox and
Irene Burghardt Relaxation of quantum hydrodynamic modes 313--321
Y. S. Tergiman and
F. Fraija and
M. C. Bacchus-Montabonel Charge transfer mechanism in N$^{4+}$
$+$ He and B$^{3+}$ $+$ He/H$_2$
ion--atom/molecule collisions . . . . . 322--328
Eugene S. Kryachko and
Oksana Tishchenko and
Minh Tho Nguyen Mechanism of the oxidation reaction of
Cu with N$_2$O via nonadiabatic electron
transfer . . . . . . . . . . . . . . . . 329--340
Olivier Quinet and
Beno\^\it Champagne Investigation of the
frequency-dispersion effects on the
Raman spectra of small polyenes . . . . 341--348
E. K. Shidlovskaya Improved embedded molecular cluster
model . . . . . . . . . . . . . . . . . 349--370
A. G. Andreev and
M. Georgiev and
M. S. Mladenova and
V. Krastev Magnetic moments of hindered rotators by
off-center impurity ions . . . . . . . . 371--376
D. Bonatsos and
A. I. Kuleff and
J. Maruani and
P. P. Raychev and
P. A. Terziev Derivation of shell effects and magic
numbers in metal clusters by the
application of Strutinsky's method to
the Clemenger--Nilsson and $q$-deformed
$3$-D harmonic oscillator models . . . . 377--388
A. Markovits and
C. Minot Theoretical investigation of the
Ziegler--Natta catalysis in
heterogeneous conditions . . . . . . . . 389--396
A. Ivanova and
A. Tadjer and
B. Radoev Theoretical study of insoluble polymer
monolayers . . . . . . . . . . . . . . . 397--404
A. G. Andreev and
M. D. Ivanovich and
M. Georgiev Vibronic polarons: Self-trapping, local
rotation, and band features . . . . . . 405--418
Marcin Hoffmann and
Jacek Rychlewski When, in the context of drug design, can
a fluorine atom successfully substitute
a hydroxyl group? . . . . . . . . . . . 419--427
F. P. Temme Structural signs and carrier
completeness of Liouvillian
quasiparticle algebras: Dual group
invariants for explicit $ {\cal S}_n
$-auxiliary tensor labels via projective
mappings applicable to [A]$_{n \leq 20}$
NMR spin ensembles . . . . . . . . . . . 429--440
Fabien Tran and
Tomasz A. Weso\lowski Link between the kinetic- and
exchange-energy functionals in the
generalized gradient approximation . . . 441--446
Ercan Çelik and
Erdal Karaduman and
Mustafa Bayram Numerical method to solve chemical
differential-algebraic equations . . . . 447--451
Denis Jacquemin and
Joseph G. Fripiat and
Beno\^\it Champagne Convergence of exchange lattice
summations in direct-space polymer
calculations . . . . . . . . . . . . . . 452--463
Henk Buck Calculated geometries and charge
distributions of $ 4 n $ and $ 4 n + 2 $
$ \pi $-ring systems linked with $-$CH:
An asymmetric versus symmetric $ \pi
$-delocalization . . . . . . . . . . . . 464--476
Lioudmila Fomina and
Abraham Reyes and
Serguei Fomine Complexes of C60 fullerene with simple
donor molecules: Theoretical study . . . 477--483
Zhongmin Su and
Yongqing Qiu and
Hongmei Zhao and
Rongshun Wang and
Ruifeng Zhang and
Jiacong Shen Quantum chemical study on ferromagnetic
property on the N,N-dimethylaniline
dimer radical cation . . . . . . . . . . 484--488
S. A. Alexander and
R. L. Coldwell Computing upper and lower bounds using
Monte Carlo methods . . . . . . . . . . 489--493
J. Récamier and
P. García de León and
R. Jáuregui and
A. Frank and
O. Castaños Coherent states for anharmonic diatomic
molecules . . . . . . . . . . . . . . . 494--502
D. Rees and
G. G. Hall Space hybrids . . . . . . . . . . . . . 503--513
A. Anguiano and
A. Cruz and
V. Bertin and
E. Poulain and
S. Castillo Ab initio study of the CuPt$_3$ cluster
with H$_2$ interaction . . . . . . . . . 514--524
M. M. Branda and
N. J. Castellani and
S. H. Tarulli and
O. V. Quinzani and
E. J. Baran and
R. H. Contreras DFT study of electronic structure of
saccharin, thiosaccharin, and their
respective ions: Effects of metal
coordination on thiosaccharinate
electronic structure . . . . . . . . . . 525--534
K. Srikanth and
V. R. Marathe and
Manoj K. Mishra Role of electronic structure of
ruthenium polypyridyl dyes in the
photoconversion efficiency of
dye-sensitized solar cells:
Semiempirical investigation . . . . . . 535--549
Zhengyu Zhou and
Yuhui Qu and
Aiping Fu and
Benni Du and
Faxin He and
Hongwei Gao Density functional complete study of
hydrogen bonding between the water
molecule and the hydroxyl radical
(H$_2$O\dottedbondHO) . . . . . . . . . 550--558
Anonymous Per-Olov Löwdin curriculum vitae . . . . 1--11
N. Yngve Öhrn and
John R. Sabin Introduction . . . . . . . . . . . . . . 12--13
Vladimiro Mujica and
Mark A. Ratner and
Osvaldo Goscinski Partitioning technique and transport
across molecular interfaces: Many-body
effects . . . . . . . . . . . . . . . . 14--19
Péter R. Surján and
Ágnes Szabados Constant denominator perturbative
schemes and the partitioning technique 20--26
S. K. Bandyopadhyay and
K. Bhattacharyya Logarithmic perturbation theory: A
reappraisal . . . . . . . . . . . . . . 27--36
Francisco M. Fernández On canonical perturbation theory in
classical mechanics . . . . . . . . . . 37--41
Paul Bracken and
Jiri \vCí\vzek Evaluation of quantum mechanical
perturbative sums in terms of quadratic
surds and their use in the approximation
of $ \zeta (3) / \pi^3 $ . . . . . . . . 42--53
William H. Adams Intermolecular perturbation theory
applied to an exactly solvable model . . 54--62
I. Mayer On Löwdin's method of symmetric
orthogonalization . . . . . . . . . . . 63--65
Brian Sutcliffe Some observations on P.-O. Löwdin's
definition of a molecule . . . . . . . . 66--79
Leland C. Allen and
Eugene T. Knight The Löwdin challenge: Origin of the $ n +
\ell, n $ (Madelung) rule for filling
the orbital configurations of the
periodic table . . . . . . . . . . . . . 80--88
I. Mayer Hermitian Fock matrix in the chemical
Hamiltonian approach: Fulfilling Löwdin's
prediction . . . . . . . . . . . . . . . 89--91
Ernst Joachim Weniger Addition theorems as three-dimensional
Taylor expansions. II. B functions and
other exponentially decaying functions 92--104
Frank E. Harris Cumulant-based approximations to reduced
density matrices . . . . . . . . . . . . 105--113
I. I. Guseinov New complete orthonormal sets of
exponential-type orbitals and their
application to translation of Slater
orbitals . . . . . . . . . . . . . . . . 114--118
Hassan Safouhi and
Philip Hoggan Three-center nuclear attraction,
three-center two-electron Coulomb and
hybrid integrals over B functions
evaluated using the nonlinear S
transformation . . . . . . . . . . . . . 119--135
E. Öztekin and
S. Özcan and
M. Orbay and
M. Yavuz Calculation of nuclear-attraction and
modified overlap integrals using
Gegenbauer coefficients . . . . . . . . 136--143
S. M. Blinder Structure and self-energy of the
electron . . . . . . . . . . . . . . . . 144--147
Roberto C. Bochicchio and
Horacio Grinberg Self-energy operator and self-energy
fields in many-body systems: Liouvillian
approach . . . . . . . . . . . . . . . . 148--154
F. P. Temme SU(3)$ \times {\cal S}_{20} $ algebras
for uniform spin-1 ensembles on
[$^2$H$^{12}$C]$_{20}$, or
[$^{14}$N]$_{20}$, dodecahedrane-type
lattices and analogous isotopomeric
[M$_{20} $$ ^12$C$ _40$] met - carb
subensembles: M - based cardinalities
and completeness of ${\cal S}_{20}$
spin irreps, via hierarchical ${\cal
C}^{\lambda \vdash(n = 20)\colon(M)}$
designs of polyhedral combinatorics . . 155--165
D. Babi\'c and
D. J. Klein and
I. Lukovits and
S. Nikoli\'c and
N. Trinajsti\'c Resistance-distance matrix: A
computational algorithm and its
application . . . . . . . . . . . . . . 166--176
J. L. Whitten Bounds on electrostatic interactions . . 177--182
Marcin Molski and
Jerzy Konarski A generalized expansion of the potential
energy of diatomic molecules . . . . . . 183--187
Subhajit Nandy and
Pinaki Chaudhury and
S. P. Bhattacharyya Stochastic diagonalization of
Hamiltonian: A genetic algorithm-based
approach . . . . . . . . . . . . . . . . 188--194
A. C. Ilarraza-Lomelí and
M. N. Valdés-Martínez and
A. L. Salas-Brito and
R. P. Martínez-y-Romero and
H. N. Núñez-Yépez Calculation of matrix elements in
relativistic quantum mechanics . . . . . 195--201
P. P. Schmidt Harmonic oscillator basis functions and
Gaussian model potentials for the
analysis of anharmonic vibrations . . . 202--226
Richard J. Mathar Mutual conversion of three flavors of
Gaussian type orbitals . . . . . . . . . 227--243
A. Canal Neto and
F. E. Jorge and
R. Centoducatte Highly accurate Gaussian basis sets for
some 14-electron diatomic systems . . . 244--249
K. Jankowski and
K. Rubiniec Model study of the impact of orbital
choice on the accuracy of
coupled-cluster energies. IV.
Single-reference-state methods in
applications to excited states . . . . . 250--261
R. K. Nesbet Thomas--Fermi theory revisited . . . . . 262--265
R. Englman and
A. Yahalom and
M. Baer Hierarchical construction of finite
diabatic sets by Mathieu functions . . . 266--272
Tadafumi Ohsaku and
Shusuke Yamanaka and
Daisuke Yamaki and
Kizashi Yamaguchi Quantum electrodynamical density-matrix
functional theory and group theoretical
consideration of its solution . . . . . 273--281
Shubin Liu Recurrent generation of approximate
functionals in density functional theory 282--290
Lou Massa A note suggesting an approximation for
the Hohenberg and Kohn functional . . . 291--293
Ingvar Lindgren and
Sten Salomonson Brueckner orbitals and
density-functional theory . . . . . . . 294--308
Paul W. Ayers and
Robert G. Parr and
Agnes Nagy Local kinetic energy and local
temperature in the density-functional
theory of electronic structure . . . . . 309--326
Manoj K. Harbola and
K. D. Sen Modified Slater potential and its
application to the ground-states and
excited-states of atomic systems . . . . 327--333
P. Fuentealba and
Junia Melin Atomic spin-density polarization index
and atomic spin-density information
entropy distance . . . . . . . . . . . . 334--341
P. Ziesche Cumulant 2-matrix of the high-density
electron gas and the density matrix
functional theory . . . . . . . . . . . 342--354
John M. Herbert and
John E. Harriman Comparison of two-electron densities
reconstructed from one-electron density
matrices . . . . . . . . . . . . . . . . 355--369
Kizashi Yamaguchi and
Takashi Kawakami and
Yu Takano and
Yasutaka Kitagawa and
Yoshifumi Yamashita and
Harunori Fujita Analytical and ab initio studies of
effective exchange interactions,
polyradical character, unpaired electron
density, and information entropy in
radical clusters (R)$_N$: Allyl radical
cluster $ (N = 2 {\rm - -}10)$ and
hydrogen radical cluster $ (N = 50)$ . . 370--385
Vladimir A. Nasluzov and
Vladimir V. Rivanenkov and
Alexey M. Shor and
Konstantin M. Neyman and
Uwe Birkenheuer and
Notker Rösch Density functional embedded cluster
calculations on Lewis acid centers of
the $ \alpha $-Al$_2$O$_3$(0001)
surface: Adsorption of a CO probe . . . 386--402
E. Charro and
I. Martín Systematic trends in E2 transitions
along the sodium isoelectronic sequence 403--409
Yasuyuki Ishikawa and
Marius J. Vilkas Energy levels of the 4 s$^2$ 4 p$^2$
states of germanium and germaniumlike
ions . . . . . . . . . . . . . . . . . . 410--418
Lawrence L. Lohr and
S. M. Blinder Models for low-temperature helium dimers
and trimers . . . . . . . . . . . . . . 419--423
Warwick A. Shapley and
Jeffrey R. Reimers and
Noel S. Hush INDO/S parameters for gold . . . . . . . 424--438
Donald R. Beck Important correlation effects for the
Er$^{3+}$ $ 4 f^{114}$S$_{3 / 2}$ $
\rightarrow $ $^4$I$_{15 / 2}$ laser
transition energy . . . . . . . . . . . 439--444
Kevin C. Gross and
Paul G. Seybold and
Christopher M. Hadad Comparison of different atomic charge
schemes for predicting p K$_a$
variations in substituted anilines and
phenols . . . . . . . . . . . . . . . . 445--458
Peter Politzer and
Pat Lane and
Monica C. Concha Atomic and molecular energies in terms
of electrostatic potentials at nuclei 459--463
Paolo Lazzeretti Nuclear electromagnetic shieldings via
charge and current density functions . . 464--471
Pablo J. Bruna and
Friedrich Grein Trends in hyperfine coupling constants
and electron-spin $g$ factors for $X$
diatomics with $1$, $3$, and $5$ valence
electrons . . . . . . . . . . . . . . . 472--481
Panaghiotis Karamanis and
George Maroulis Electric quadrupole and hexadecapole
moments for X$_2$ C CX$_2$, X = H, F,
Cl, Br, and I . . . . . . . . . . . . . 483--490
K. D. Sen and
B. Mayer and
P. C. Schmidt and
Jorge Garza and
Rubicelia Vargas and
Alberto Vela Static dipole and quadrupole
polarizability of confined hydrogen atom
with $ Z = N / 3 (N = 1 {\rm - -} 5) $ 491--496
Humberto Soscún and
Javier Hernández and
Ramón Escobar and
Carlos Toro-Mendoza and
Ysaías Alvarado and
Alan Hinchliffe Ab initio and density functional theory
calculations of the dipole
polarizability and the second dipole
hyperpolarizability of benzene . . . . . 497--506
Hsin-Yi Liao and
San-Yan Chu Structural symmetry study of some
bis-adduct of an acceptor with two
donors . . . . . . . . . . . . . . . . . 507--515
Thomas E. Sorensen and
Walter B. England Valence states of the cyano radical
Feynman's way . . . . . . . . . . . . . 516--533
Robert J. Doerksen and
Ajit J. Thakkar Bond orders in heteroaromatic rings . . 534--540
Alexander V. Larin and
Dmitrii N. Trubnikov and
Daniel P. Vercauteren Differences between the CO and NO
properties for stability of alkali metal
complexes Me(XO)$_n^+$, X $=$ C or N . . 541--548
Shogo Sakai Theoretical analysis of cyclic reaction
mechanisms of two ethylenes . . . . . . 549--554
Zuzana Benkova and
Juraj Kó\vna and
Gudrun Gann and
Walter M. F. Fabian Redox chemistry of organoselenium
compounds: Ab initio and density
functional theory calculations on model
systems for transition states and
intermediates of the redox cycle of
selenoenzymes . . . . . . . . . . . . . 555--565
H. Y. Lee and
A. M. Mebel and
S. H. Lin An ab
initio/Rice--Ramsperger--Kassel--Marcus
study of photodissociation of carbonyl
cyanide . . . . . . . . . . . . . . . . 566--574
Jão B. L. Martins and
Marco A. Perez and
Carlos H. T. P. Silva and
C. A. Taft and
M. Arissawa and
Elson Longo and
P. C. Mello and
Fulvia M. L. G. Stamato and
J. G. R. Tostes Theoretical ab initio study of
ranitidine . . . . . . . . . . . . . . . 575--586
Joseph Delhalle and
Joseph G. Fripiat and
Frank E. Harris Exchange contributions in the electronic
structure of systems with
1D-periodicity: Importance and
computation . . . . . . . . . . . . . . 587--593
Karl Jug and
Bernd Zimmermann and
Andreas M. Köster Growth pattern and bonding of copper
clusters . . . . . . . . . . . . . . . . 594--602
Marcos A. De Oliveira and
Hélio F. Dos Santos and
Wagner B. De Almeida Structure and electronic properties of
cyanothiophene derivatives: A
theoretical ab initio and DFT study . . 603--610
Gulzari L. Malli Prediction of the existence of radon
carbonyl: RnCO . . . . . . . . . . . . . 611--615
Morten Òstergaard Jensen and
Thorstein Thorsteinsson and
Aage E. Hansen Benzocyclobutadiene: The question of
structures, magnetic shieldings, and
aromatic character . . . . . . . . . . . 616--628
Edward A. Boudreaux and
Eric Baxter QR--SCMEH--MO calculations on NdO and UO 629--633
Andréa Dias Quintão and
Kaline Coutinho and
Sylvio Canuto Theoretical study of the hydrogen bond
interaction between methylene blue and
water and possible role on energy
transfer for photodynamics . . . . . . . 634--640
Giuliano Alagona and
Caterina Ghio Interplay of intra- and intermolecular
H-bonds for the addition of a water
molecule to the neutral and N-protonated
forms of noradrenaline . . . . . . . . . 641--656
Lionel Goodman and
Vojislava Pophristic and
Windy Wang Does digermane exhibit free rotation? A
test of barrier theory . . . . . . . . . 657--662
Hsin-Yi Liao and
Ming-Der Su and
San-Yan Chu An examination of substituent effects on
the stabilization of a silicon--selenium
double bond . . . . . . . . . . . . . . 663--668
Guilin Duan and
Vedene H. Smith, Jr. and
Donald F. Weaver Data mining, ab initio, and molecular
mechanics study on conformation of
phenylalanine and its interaction with
neighboring backbone amide groups in
proteins . . . . . . . . . . . . . . . . 669--683
L. E. Porter Observed trends in values of target mean
excitation energy and Barkas-effect
parameter extracted from stopping power
measurements . . . . . . . . . . . . . . 684--688
Marek Boczar and
Marek J. Wójcik and
Krzysztof Szczeponek and
Dorota Jamróz and
Susumu Ikeda Theoretical modeling of infrared spectra
of salicylaldehyde and its deuterated
derivatives . . . . . . . . . . . . . . 689--698
Constantine Yannouleas and
Uzi Landman Magnetic-field manipulation of chemical
bonding in artificial molecules . . . . 699--708
Bernard Kirtman and
Beno\^\it Champagne and
Feng Long Gu and
David M. Bishop Coupled-perturbed Hartree--Fock
treatment of infinite periodic systems:
Application to static polarizabilities
and hyperpolarizabilities of
polydiacetylene, polybutatriene, and
interacting pairs of polyacetylene
chains . . . . . . . . . . . . . . . . . 709--718
D. F. Scofield and
T. C. Collins Quantum dynamical manifolds:
Applications to excitonic coupled high
temperature superconductivity . . . . . 719--750
José Luis Pascual and
Zoila Barandiarán and
Luis Seijo On the nature of the ground state of
Cr(V) defects in YVO$_4$: An ab initio
model potential embedded-cluster study 751--758
David A. Micha and
Brian Thorndyke Dissipative dynamics in many-atom
systems: A density matrix treatment . . 759--771
Yoshishige Okuno and
Shinro Mashiko A theory of excitation--energy transfer
regarded as nonadiabatic transition and
its comparison to Förster's theory . . . 772--777
Joseph M. Paikeday and
Jason Alexander Polarization potential for e-argon
scattering by differential scattering
minimization at intermediate energies 778--785
César Augusto Fernandes de Oliveira and
Cristiano Ruch Werneck Guimarães and
Ricardo Bicca de Alencastro Molecular dynamics study on liquid
1-octanol. Part 2. Water-saturated
1-octanol solution . . . . . . . . . . . 786--791
Burke Ritchie and
Merle E. Riley Use of fast Fourier transform
computational methods in electron
scattering . . . . . . . . . . . . . . . 792--798
Vladimir Chernyak and
Shaul Mukamel Geometric picture for coupled
electron--nuclear dynamics . . . . . . . 799--811
Sambhu N. Datta and
Anirban Misra Relativistic dynamics of positronium
atom in uniform magnetic field . . . . . 812--821
Pemra Doruker and
Robert L. Jernigan and
Isabelle Navizet and
Rigoberto Hernandez Important fluctuation dynamics of large
protein structures are preserved upon
coarse-grained renormalization . . . . . 822--837
J. Ladik and
Y.-J. Ye Hopping conductivity in nucleotide base
stacks . . . . . . . . . . . . . . . . . 838--847
Milan Randi\'c A graph theoretical characterization of
proteomics maps . . . . . . . . . . . . 848--858
Jose M. Mercero and
Jon M. Matxain and
Xabier Lopez and
Joseph E. Fowler and
Jesus M. Ugalde Aluminum (III) interactions with the
side chains of aromatic aminoacids . . . 859--881
M. A. Mora and
A. Raya and
M. A. Mora-Ramirez Ab initio quantum mechanical
characterization of platinum, palladium,
and nickel complexes of L-ascorbic acid 882--887
D. Vasilescu and
R. Girma Quantum molecular modeling of quercetin
--- Simulation of the interaction with
the free radical t-BuOO$^\cdot $ . . . . 888--902
Nino Russo and
Emilia Sicilia and
Marirosa Toscano and
Andr\`e Grand On the interaction between manganese
cation (Mn$^{2+}$) and the nucleic acid
bases (T, U, C, A, G) in the gas phase 903--909
Eugene S. Kryachko The origin of spontaneous point
mutations in DNA via Löwdin mechanism of
proton tunneling in DNA base pairs: Cure
with covalent base pairing . . . . . . . 910--923
Hélcio J. Batista and
Ricardo L. Longo Improved point-charge model within the
INDO/S-CI method for describing the
ligand excited states of lanthanide
coordination compounds . . . . . . . . . 924--932
Gregory A. Chass and
Michelle A. Sahai and
Jacqueline M. S. Law and
Sandor Lovas and
Ödön Farkas and
Andras Perczel and
Jean-Louis Rivail and
Imre G. Csizmadia Toward a computed peptide structure
database: The role of a universal atomic
numbering system of amino acids in
peptides and internal hierarchy of
database . . . . . . . . . . . . . . . . 933--968
Wolf Bors and
Snjezana P. Kazazic and
Christa Michel and
Vessela D. Kortenska and
Kurt Stettmaier and
Leo Klasinc Methoxyphenols---antioxidant principles
in food plants and spices: Pulse
radiolysis, EPR spectroscopy, and
density functional theory calculations 969--979
I. I. Guseinov Unified analytical treatment of
one-electron multicenter integrals of
central and noncentral potentials over
Slater orbitals . . . . . . . . . . . . 980--985
Anonymous Józef Stanislaw Kwiatkowski, photo . . . 987--987
Józef Szudy Józef Stanislaw (``Staszek'')
Kwiatkowski, (1936 to 2000) . . . . . . 991--994
Willis B. Person and
Krystyna Szczepaniak and
Jozef S. Kwiatkowski Quantum mechanical and experimental
infrared and Raman studies of
1-methyluracil and its hydrogen-bonded
dimer . . . . . . . . . . . . . . . . . 995--1020
Eugeniusz Bednarz and
Miros\law Bylicki Fast convergent approach for computing
atomic resonances . . . . . . . . . . . 1021--1030
Ji\vrí Pittner and
Petr \vCársky and
Ivan Huba\vc Four- and 8-reference state-specific
Brillouin--Wigner coupled-cluster
method: Study of the singlet oxygen . . 1031--1037
Jacek K\los and
Grzegorz Cha\lasi\'nski and
M. M. Szcz\ke\'sniak Ab initio calculations and modeling of
three-dimensional adiabatic and diabatic
potential energy surfaces of
F($^2$P)\dottedbondH$_2$ ($^1 \Sigma^+$)
van der Waals complex . . . . . . . . . 1038--1048
Jerzy Cioslowski and
Agnieszka Szarecka and
David Moncrieff Conformations of the S$_5^+$ and S$_6^+$
homocyclic radical cations . . . . . . . 1049--1054
Jürgen Fabian and
B. Andes Hess, Jr. Sulfur-containing mesoionic compounds:
Theoretical study on structure and
properties . . . . . . . . . . . . . . . 1055--1063
B. Andes Hess, Jr. 1,5-hydrogen shifts in
methyl-1,3-cycloheptadienes . . . . . . 1064--1070
Pavel Hobza N-H\dottedbondF improper blue-shifting
H-bond . . . . . . . . . . . . . . . . . 1071--1074
W. Jaskólski and
G. W. Bryant and
J. Planelles and
M. Zieli\'nski Artificial molecules . . . . . . . . . . 1075--1082
Tomasz Janowski and
Micha\l Jaszu\'nski Ab initio calculations of the NMR
properties of the NH$_3$ \ldots HH$_2$ O
complex . . . . . . . . . . . . . . . . 1083--1090
Jacek Karwowski and
Norbert Flocke Relations between Pariser--Parr--Pople
and Heisenberg models . . . . . . . . . 1091--1098
Christopher C. Lovallo and
Mariusz Klobukowski Improved model core potentials:
Application to the thermochemistry of
organoxenon complexes . . . . . . . . . 1099--1107
S\lawomir Berski and
Zdzis\law Latajka Comparison of lithium and hydrogen bonds
in (X\dottedbondLi\dottedbondX)$^-$ and
(X\dottedbondH\dottedbondX)$^-$ (X F, Cl
and Br) complexes: Topological analysis
of electron localization function . . . 1108--1120
Glake A. Hill and
Gareth Forde and
Leonid Gorb and
Jerzy Leszczynski cis-Diamminedichloropalladium and its
interaction with guanine and
guanine--cytosine base pair . . . . . . 1121--1128
Krzysztof Ginalski and
Pawel Grochowski and
Bogdan Lesyng and
David Shugar DFT calculations and parameterization of
the approximate valence bond method to
describe the phosphoryl transfer
reaction in a model system . . . . . . . 1129--1139
Adriana Olbert-Majkut and
Zofia Mielke and
Robert Wieczorek and
Zdzis\law Latajka Matrix isolation and DFT studies of
nitrous acid complexes with nitrogen
dioxide . . . . . . . . . . . . . . . . 1140--1150
Cezary Struniewicz and
Anne Milet and
Joanna Sadlej and
Robert Moszynski Theoretical study of the hydrogen
chloride trihydrate . . . . . . . . . . 1151--1162
Hanna Rostkowska and
Leszek Lapinski and
Maciej J. Nowak and
Ludwik Adamowicz Normal mode analysis of the vibrational
spectrum of tropolone---A molecule with
seven-membered ring . . . . . . . . . . 1163--1173
W. Nowak and
Y. Ohtsuka and
J. Hasegawa and
H. Nakatsuji Density functional study on geometry and
electronic structure of nitrile
hydratase active site model . . . . . . 1174--1187
Tadeusz Orlikowski Energies and widths of the resonance
states of the He ion . . . . . . . . . . 1188--1190
Joanna Sadlej Ab initio study of bending modes in
water cage clusters, (H$_2$ O)$_n$, n
6--10 . . . . . . . . . . . . . . . . . 1191--1205
Lidia Smentek Two-center exchange interactions in rare
earth doped materials . . . . . . . . . 1206--1214
Rudolf Burcl and
M. M. Szcz\ke\'sniak and
Jacek K\los and
Grzegorz Cha\lasi\'nski and
S\lawomir M. Cybulski Ab initio calculations and modeling of
three-body forces in Ar$_2$H$_2$O . . . 1215--1231
Milan \vSindelka and
Vladimír \vSpirko and
Jan Urban and
Pavel Mach and
Jerzy Leszczynski Potential energy surface and
ro-vibrational energies of Ne in the
ground electronic state . . . . . . . . 1232--1239
Branislav Jansík and
Vladimír Kellö and
Miroslav Urban Dipole moments calculations of
transition metal mononitrides: ScN, TiN,
VN, and CrN: Limits of the CCSD(T)
method . . . . . . . . . . . . . . . . . 1240--1248
Brian G. Wybourne Bosons and fermions in a one-dimensional
harmonic oscillator potential . . . . . 1249--1252
Anonymous Józef Stanis\law Kwiatkowski: List of
publications . . . . . . . . . . . . . . 1253--1264
Anonymous Introduction . . . . . . . . . . . . . . 1265--1265
Anonymous List of participants . . . . . . . . . . 1266--1288
Charles A. Weatherford and
Eddie Red and
Albert Wynn III Designer polynomials, discrete variable
representations, and the Schrödinger
equation . . . . . . . . . . . . . . . . 1289--1294
E. Clementi and
G. Corongiu HF--CC model for atoms and molecules . . 1295--1308
Péter R. Surján and
Ágnes Szabados and
Zsolt Szekeres Nonsymmetrical perturbation theory for
improving coupled-cluster wave functions 1309--1320
Ryuichi Sawae and
Toshio Sakata and
Kenichi Takarabe and
Minaru Tei and
Youichi Mizuno and
Yoshiyuki Mori and
Yoshinori Manmoto Quantum random walks on the set of
contingency tables . . . . . . . . . . . 1321--1325
Joseph Delhalle and
Joseph G. Fripiat and
Frank E. Harris Virtues and potentialities of the
Fourier transform method for electronic
structure calculations of $1$-D periodic
systems at the Hartree--Fock level and
beyond . . . . . . . . . . . . . . . . . 1326--1333
Manoj K. Mishra and
Arun Venkatnathan Treatment of shape and Auger resonances
using the dilated electron propagator 1334--1347
Arnaldo Donoso and
Craig C. Martens Classical trajectory-based approaches to
solving the quantum Liouville equation 1348--1360
T. Alferova and
N. Elander $S$-matrix expansions in view of complex
dilation theories . . . . . . . . . . . 1361--1367
L. E. Porter and
J. Räisänen and
F. Munnik Analysis of measurements of stopping
powers of formvar, polyimide,
polysulfone, and vyns for $ 3.6 $ to $
10.5 $ MeV $^7$Li ions . . . . . . . . . 1368--1377
Maxime Guillaume and
Edith Botek and
Beno\^\it Champagne and
Frédéric Castet and
Laurent Ducasse Electronic excitations and first
hyperpolarizability of
2-methyl-4-nitroaniline clusters . . . . 1378--1387
Per-Erik Larsson and
Nessima Salhi-Benachenhou and
Xicheng Dong and
Sten Lunell Quadricyclane radical cation
isomerization reactions: a theoretical
study . . . . . . . . . . . . . . . . . 1388--1395
Chad A. Hollingsworth and
Paul G. Seybold and
Christopher M. Hadad Substituent effects on the electronic
structure and pK$_a$ of benzoic acid . . 1396--1403
Konstantin M. Neyman and
Dmitri I. Ganyushin and
\vZilvinas Rinkevi\vcius and
Notker Rösch Hydrogen-bonding effects on electronic
$g$-tensors of semiquinone anion
radicals: Relativistic density
functional investigation . . . . . . . . 1404--1413
Donald D. Shillady and
John Craig and
Sarah Rutan and
Bijan Rao Explicitly correlated SCF study of
anharmonic vibrations in (H$_2$O)$_2$ 1414--1420
Garry T. Smith and
Vedene H. Smith, Jr. and
Alexei M. Frolov Structures and properties of the
hydrides of light elements . . . . . . . 1421--1427
J.-M. André and
J. L. Brédas and
V. Coropceanu and
R. J. Silbey Symmetry anomaly in disubstituted
benzenes . . . . . . . . . . . . . . . . 1428--1439
Karissa A. Atticks and
Robert K. Bohn and
H. Harvey Michels Structure and relative energies of the
conformers of $n$-butyl cyanide and
5-hexynenitrile . . . . . . . . . . . . 1440--1447
Simon Dorfman and
David Fuks and
Luiz A. C. Malbouisson and
Kleber C. Mundim and
Donald E. Ellis Influence of many-body interactions on
resistance of a grain boundary with
respect to a sliding shift . . . . . . . 1448--1456
Sven Larsson Chemical model for superconductivity . . 1457--1469
J. C. Boettger and
A. K. Ray Fully relativistic density functional
calculations on hydroxylated actinide
oxide surfaces . . . . . . . . . . . . . 1470--1477
David Fuks and
Simon Dorfman and
Vlad Liubich and
Larisa Kutsenko Site preference occupation of Ti, Ni,
and Cr in Fe$_3$Al compound . . . . . . 1478--1490
Amand A. Lucas Rosetta Stone of the genetic language 1491--1504
Damián A. Scherlis and
Marcelo A. Martí and
Pablo Ordejón and
Darío A. Estrin Environment effects on chemical
reactivity of heme proteins . . . . . . 1505--1514
Ulrich H. E. Hansmann Protein-folding simulations in
generalized ensembles . . . . . . . . . 1515--1521
Victor Muñoz Thermodynamics and kinetics of downhill
protein folding investigated with a
simple statistical mechanical model . . 1522--1528
James W. Whittaker Molecular relaxation and metalloenzyme
active site modeling . . . . . . . . . . 1529--1535
Fredrik Blomgren and
Sven Larsson Using 1,3-butadiene and 1,3,5-hexatriene
to model the \em cis-trans isomerization
of retinal, the chromophore in the
visual pigment rhodopsin . . . . . . . . 1536--1546
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Electron binding energies of nucleobases
and nucleotides . . . . . . . . . . . . 1547--1554
C. Valdemoro and
L. M. Tel and
D. R. Alcoba and
E. Pérez-Romero and
F. J. Casquero Some basic properties of the correlation
matrices . . . . . . . . . . . . . . . . 1555--1561
Pablo G. O. Anicich and
Horacio Grinberg Grassmann coherent states representation
of the path integral: Evaluation of the
generating function for spin systems . . 1562--1576
Michael Baer and
Alexander M. Mebel and
Gert D. Billing Curl equations as substratum for the
derivation of the electronic
nonadiabatic coupling terms . . . . . . 1577--1585
A. M. Maniero and
J. F. Rocha Neto and
L. A. C. Malbouisson and
J. D. M. Vianna Partitioning technique procedure
revisited: Application to many-electron
systems using the Mòller--Plesset
Hamiltonian . . . . . . . . . . . . . . 1586--1595
Sérgio Azevedo Bound particle with magnetic moment in a
space with topological defect . . . . . 1596--1599
James S. Sims and
Stanley A. Hagstrom High-precision Hy--CI variational
calculations for the ground state of
neutral helium and helium-like ions . . 1600--1609
R. Lizárraga and
L. Nordström and
E. Sjöstedt and
O. Eriksson Noncollinear magnetization density in
VAu$_4$ . . . . . . . . . . . . . . . . 1610--1613
Ernest R. Davidson Linear inequalities for density
matrices: III . . . . . . . . . . . . . 1--4
D. \vSatkovskien\.e Theoretical justification of empirical
additivity schemes for conformational
energies . . . . . . . . . . . . . . . . 5--12
Ayhan Özmen and
Asli Karaka\cs and
Ülfet Atav and
Yusuf Yakar Computation of two-center Coulomb
integrals over Slater-type orbitals
using elliptical coordinates . . . . . . 13--19
Milan Randi\'c and
Dejan Plav\vsi\'c Characterization of molecular complexity 20--31
Anik Peeters and
C. Van Alsenoy and
F. Bartha and
F. Bogár and
M.-L. Zhang and
V. Van Doren Ab initio investigation of the Young's
modulus of polyamide-6 . . . . . . . . . 32--38
Qiwen Teng and
Shi Wu and
Zheying Zhu Theoretical studies on the structures
and electronic spectra of C$_{75}$B$^-$ 39--45
R. K. Nesbet Energy-linearized variational cellular
method for large molecules and solids 46--50
I. Cabria and
J. W. Mintmire and
C. T. White Stability of narrow zigzag carbon
nanotubes . . . . . . . . . . . . . . . 51--56
A. H. de Vries and
L. Hozoi and
R. Broer Origin of the chemical shift in X-ray
absorption near-edge spectroscopy at the
Mn K-edge in manganese oxide compounds 57--61
I. I. Guseinov Comment on ``Evaluation of Two-Center
Overlap and Nuclear-Attraction Integrals
over Slater-Type Orbitals with Integer
and Noninteger Principal Quantum
Numbers'' . . . . . . . . . . . . . . . 62--64
J. A.. Alonso and
S. B. Trickey Preface . . . . . . . . . . . . . . . . 65--66
Elisa Fadda and
Mark E. Casida and
Dennis R. Salahub Time-dependent density functional theory
as a foundation for a firmer
understanding of sum-over-states density
functional perturbation theory:
``Loc.3'' approximation . . . . . . . . 67--83
R. Pollet and
F. Colonna and
T. Leininger and
H. Stoll and
H.-J. Werner and
A. Savin Exchange-correlation energies and
correlation holes for some two- and
four-electron atoms along a nonlinear
adiabatic connection in density
functional theory . . . . . . . . . . . 84--93
Eduardo V. Ludeña and
Valentin V. Karasiev and
Lorenzo Echevarría Realizations of the noninteracting
kinetic energy functional enhancement
factor through local-scaling
transformations: Atoms . . . . . . . . . 94--104
Y. Ohta and
J. Maki and
H. Nagao and
H. Kono and
Y. Fujimura Dual transformation for
non-Born--Oppenheimer time-dependent
density functional theory . . . . . . . 105--112
K. Peirs and
D. Van Neck and
M. Waroquier Self-consistent solution of Dyson's
equation up to second order for closed-
and open-shell atomic systems . . . . . 113--118
I. A. Howard and
N. H. March Many-fermion systems: Differential
equations and kinetic energy functionals
for different confining potentials . . . 119--125
Paola Gori-Giorgi and
Claudio Attaccalite and
Saverio Moroni and
Giovanni B. Bachelet Two-dimensional electron gas:
Correlation energy versus density and
spin polarization . . . . . . . . . . . 126--130
Fabio Della Sala and
Andreas Görling Excitation energies of molecules by
time-dependent density functional theory
based on effective exact exchange
Kohn--Sham potentials . . . . . . . . . 131--138
P. García-González and
J. E. Alvarellos and
E. Chacón and
P. Tarazona Nonlocal WDA functional capable of
describing the image potential of a
metallic surface . . . . . . . . . . . . 139--144
Michael Seidl Density functional theory from the
extreme limits of correlation . . . . . 145--150
P. Pou and
R. Oszwa\ldowski and
H. Vázquez and
R. Pérez and
F. Flores and
J. Ortega Exchange correlation energy as a
function of the orbital occupancies:
Implementation on first principles local
orbital methods . . . . . . . . . . . . 151--156
J. J. Fernández and
C. Tablero and
P. Wahnón Development of the exact exchange scheme
using a basis set framework . . . . . . 157--164
Syuhei Kawamoto and
Tatsuki Oda and
Ikutaro Hamada Association simulation by a metallic
Car--Parrinello dynamics . . . . . . . . 165--170
T. Torsti and
M. Heiskanen and
M. J. Puska and
R. M. Nieminen MIKA: Multigrid-based program package
for electronic structure calculations 171--176
Marcel Swart AddRemove: A new link model for use in
QM/MM studies . . . . . . . . . . . . . 177--183
Naoto Umezawa and
Shinji Tsuneyuki Transcorrelated self-consistent
calculation for electronic systems with
variational Monte Carlo method . . . . . 184--190
M. J. Herrera-Cabrera and
P. Rodríguez-Hernández and
A. Muñoz First-principles elastic properties of
BAs . . . . . . . . . . . . . . . . . . 191--196
J. A. Aramburu and
J. M. García-Lastra and
M. T. Barriuso and
M. Moreno A complex defect studied through DFT:
The Fe$^3$--O$^{2-}$ pair in KMgF$_3$ 197--201
M. T. Barriuso and
P. García Fernández and
J. A. Aramburu and
M. Moreno DFT study of the Jahn--Teller impurity
Rh$^{2+}$ in octahedral symmetry . . . . 202--207
Hiroki Moriwake and
Isao Tanaka and
Fumiyasu Oba and
Yukinori Koyama and
Hirohiko Adachi First principles calculations of the
formation energy of Cr/Al vacancies in
spinel-type MgCr$_2$O$_4$ and
MgAl$_2$O$_4$ . . . . . . . . . . . . . 208--210
Yoshihide Yoshimoto and
Shinji Tsuneyuki First-principles study of inter-nitrogen
interaction energy of Cu(100)- c $ (2
\times 2) $N surface . . . . . . . . . . 211--215
L. Fritsche and
A. J. Pérez-Jiménez and
T. Reinert DFT-based solution to the gap problem of
antiferromagnetic transition metal
oxides and parent compounds of
high-T$_c$ superconductors . . . . . . . 216--223
L. M. Almeida and
Carlos Fiolhais and
M. Caus\`a Properties of simple metals beyond the
local density approximation of density
functional theory . . . . . . . . . . . 224--229
R. Robles and
J. Izquierdo and
A. Vega and
L. C. Balbás Is the vanadium(001) surface magnetic?
Pseudopotential toward all-electron
calculations . . . . . . . . . . . . . . 230--233
S. V. Man'kovsky and
D. Baldomir and
M. Pereiro Thickness-dependent interface magnetism
of Fe/Cr/Fe trilayers . . . . . . . . . 234--238
A. Bergara and
J. B. Neaton and
N. W. Ashcroft Ferromagnetic instabilities in
atomically thin lithium and sodium wires 239--244
M. Pereiro and
D. Baldomir and
S. Man'kovsky and
J. Arias Ab initio calculations of magnetic
properties of Fe--Cr trilayer as a
function of ferromagnetic slab thickness 245--251
J. López Cacheiro and
M. Iglesias and
V. Pardo and
D. Baldomir and
J. E. Arias Possible spin configurations and
magnetism in BaCoO$_3$ perovskite . . . 252--256
Yong-Hoon Kim and
Martin Städele and
Andreas Görling Optical excitations of Si by
time-dependent density functional theory
based on exact-exchange Kohn--Sham band
structure . . . . . . . . . . . . . . . 257--262
M. B. Torres and
L. C. Balbás Density functional calculation of
photoabsorption in metal clusters using
an exchange-correlation potential with
correct asymptotic behavior . . . . . . 263--269
S. T. Bromley and
C. R. A. Catlow Magnetism and energetics of the $ 4 d $
bimetallic cluster Pd$_6$Ru$_6$ . . . . 270--276
Petr Bou\vr Calculation of NMR chemical shifts for
taxol and $ \alpha $-pinene within the
generalized gradient approximation . . . 277--283
J. N. Latosi\'nska NQR parameters: Electric field gradient
tensor and asymmetry parameter studied
in terms of density functional theory 284--296
Claude A. Daul and
Ilaria Ciofini and
Valery Weber Investigation of NLO properties of
substituted (M)-tetrathia-[7]-helicenes
by semiempirical and DFT methods . . . . 297--302
V. M. Geskin and
J. L. Bredas Geometric and electronic structure of
zwitterionic push--pull polyenes for
nonlinear optics . . . . . . . . . . . . 303--310
Andrzej Kole\.zy\'nski and
Wies\law S. Ptak and
Katarzyna Tkacz-\'Samiech Effective crystal potential from
electronegativity viewpoint . . . . . . 311--316
Patrizia Calaminici and
Andreas M. Köster Structures and vibrations of V$_3$O and
V$_3$O$^-$: A density functional study 317--320
Valentina Vetere and
Pascale Maldivi and
Carlo Adamo Description of the metal--ligand bonding
in f-element complexes: A DFT study
including scalar relativistic effects 321--327
Kazuo Tsumuraya and
Takatoshi Nagano and
Haruki Eguchi and
Hiroyuki Takenaka Optimized structures of Si$_{28}$ and
Ba@Si$_{28}$ clusters: Ab initio study 328--332
Salama Omar and
Raúl Gonzalez-Jonte and
José Manuel Garciá de la Vega Conformational study of the
vinylphosphonic acid and derivatives . . 333--338
J. N. Latosi\'nska Studies of thiazide compounds in terms
of density functional theory . . . . . . 339--349
V. M. Geskin and
A. Dkhissi and
J. L. Brédas Oligothiophene radical cations: Polaron
structure in hybrid DFT and MP2
calculations . . . . . . . . . . . . . . 350--354
Noriyuki Kurita and
Hideo Sekino Ab initio and DFT studies for accurate
description of van der Waals interaction
between rare-gas atoms . . . . . . . . . 355--362
V. Van Speybroeck and
M. Waroquier and
Y. Martelé and
E. Schacht Ab initio and experimental study on
thermally degradable polycarbonates:
Effect of structure on reactivity . . . 363--368
V. R. Ferro and
L. A. Poveda and
C. G. Claessens and
R. H. González-Jonte and
J. M. García de la Vega Density functional study of the redox
processes in subphthalocyanines . . . . 369--375
S. Yamanaka and
T. Ohsaku and
D. Yamaki and
K. Yamaguchi Generalized spin density functional
study of radical reactions . . . . . . . 376--383
V. Van Speybroeck and
D. Van Neck and
M. Waroquier and
S. Wauters and
M. Saeys and
G. B. Marin Ab initio study on elementary radical
reactions in coke formation . . . . . . 384--388
Gloria I. Cárdenas-Jirón Reactivity descriptors applied to the
study of cobalt porphyrin and their aza
derivatives . . . . . . . . . . . . . . 389--397
Ludwik Komorowski and
Piotr Ordon DFT analysis of fluctuations in
electronegativity and hardness of a
molecular oscillator . . . . . . . . . . 398--403
Radu Iftimie and
Jeremy Schofield Separation of quantum and classical
behavior in proton transfer reactions:
Implications from studies of secondary
kinetic isotope effects . . . . . . . . 404--413
Beatriz Miguel and
José Manuel García de la Vega DFT study of the electronic structure
and Jahn--Teller effect of
tetrabromomethane cation . . . . . . . . 414--417
M. Buchs and
C. A. Daul and
P. T. Manoharan and
C. W. Schläpfer Density functional study of
nitroprusside: Mechanism of the
photochemical formation and deactivation
of the metastable states . . . . . . . . 418--431
Laura Barrio and
Javier Catalán and
José L. G. de Paz DFT study of ionization potentials for
aza-substituted aromatic rings . . . . . 432--437
Inés Corral and
Otilia Mó and
Manuel Yáñez Structure and stability of
[C$_2$H$_4$N]$^+$ singlet-state cations:
Comparison between DFT and high-level ab
initio calculations . . . . . . . . . . 438--445
V. A. de la Peña O'Shea and
A. Pardo and
J. M. L. Poyato DFT study of electronic spectra and
excited-state properties of some
1,8-naphthalimide derivatives . . . . . 446--450
E. San-Fabián and
L. Pastor-Abia DFT calculations of correlation energies
for excited electronic states using
MCSCF wave functions . . . . . . . . . . 451--460
Ching-Yeh Lin and
Jia-Jen Ho Theoretical studies of isomerization
barriers of 2-pentoxy radical and its
products . . . . . . . . . . . . . . . . 461--466
Jan Andzelm and
Niranjan Govind and
George Fitzgerald and
Amitesh Maiti DFT study of methanol conversion to
hydrocarbons in a zeolite catalyst . . . 467--473
Giovanni Talarico and
Vincenzo Barone and
Laurent Joubert and
Carlo Adamo General computational strategy to study
polymerization reactions at
aluminum-based catalysts . . . . . . . . 474--482
Llorenç Serra and
Antonio Puente and
Enrico Lipparini Breathing modes of 2-D quantum dots with
elliptical shape in magnetic fields . . 483--489
H. Saarikoski and
M. J. Puska and
R. M. Nieminen Electronic structure calculations for
2-D quantum dots and laterally coupled
quantum dot molecules in magnetic fields 490--497
D. G. Austing and
S. Sasaki and
K. Muraki and
K. Ono and
S. Tarucha and
M. Barranco and
A. Emperador and
M. Pi and
F. Garcias Density functional theory application to
double quantum dots: Influence of
mismatch on the addition energy spectra
of vertical diatomic artificial
molecules . . . . . . . . . . . . . . . 498--503
Lubomír Rulí\vsek and
Zden\vek Havlas Using DFT methods for the prediction of
the structure and energetics of
metal-binding sites in metalloproteins 504--510
E. Pauwels and
V. Van Speybroeck and
M. Waroquier Application of molecular cluster models
to study the amino acid L-$ \alpha
$-alanine and its derived radicals in
the crystalline state . . . . . . . . . 511--516
A. Dkhissi and
D. Beljonne and
R. Lazzaroni and
F. Louwet and
L. Groenendaal and
J. L. Brédas Density functional theory and
Hartree--Fock studies of the geometric
and electronic structure of neutral and
doped ethylenedioxythiophene (EDOT)
oligomers . . . . . . . . . . . . . . . 517--523
Roi Baer and
Daniel Neuhauser Ab initio electrical conductance of a
molecular wire . . . . . . . . . . . . . 524--532
Valery Kapshai and
Tatjana Alferova and
Nils Elander Numerical determination of complex
resonance energies by using a
superposition of $ \delta $-potentials 533--540
Peng-Dong Fan Algebraic expressions of Clebsch--Gordon
coefficients for the group chain $ O
\dagger \supset C $ . . . . . . . . . . 541--550
M. Daoud and
M. Kibler Two approaches to fractional
supersymmetrical quantum mechanics . . . 551--565
Fokke Dijkstra and
Joop H. Van Lenthe and
Remco W. A. Havenith and
Leonardus W. Jenneskens Valence bond descriptions of benzene and
cyclobutadiene and their counterparts
with localized bonds . . . . . . . . . . 566--574
Eduardo Rissi and
Roberto Rivelino and
Sylvio Canuto Applications of density functional
theory methods in millimeter-wave
spectroscopy . . . . . . . . . . . . . . 575--585
Luis Miguel Prócel and
Francisco Tipán and
Arvids Stashans Mott--Wannier excitons in the tetragonal
BaTiO$_3$ lattice . . . . . . . . . . . 586--590
Yi Hanwei and
Zhou Zhongyuan and
Ding Peizhu and
L. H. Yu Computation of quantum system by
second-order matrix symplectic scheme 591--596
Amita Wadehra and
Amlan K. Roy and
B. M. Deb Ground and excited states of
one-dimensional self-interacting
nonlinear oscillators through
time-dependent quantum mechanics . . . . 597--606
Ramon Carbó-Dorca Applications of inward matrix products
and matrix wave functions to Hückel MO
theory, Slater extended wave functions,
spin extended functions, and Hartree
method . . . . . . . . . . . . . . . . . 607--617
Eduardo Chamorro and
Jairo Quijano and
Rafael Notario and
Claudia Sánchez and
Luis A. León and
Gabriel Chuchani Theoretical study of the thermolysis
reaction of $ \beta $-hydroxynitriles in
the gas phase . . . . . . . . . . . . . 618--625
B. Saha and
T. K. Mukherjee and
A. K. Das and
P. K. Mukherjee Allowed transitions in silicon
isoelectronic ions . . . . . . . . . . . 626--632
P. K. Chattaraj and
U. Sarkar Ground- and excited-states reactivity
dynamics of hydrogen and helium atoms 633--650
Tidjani Négadi Cracking the genetic code(s) with a
modular determinative degree: An
algebraic approach . . . . . . . . . . . 651--662
Pinaki Chaudhury and
S. P. Bhattacharyya Evolution of defect states in doped
polythiophene: A study based on the
method of simulated annealing . . . . . 663--674
Hai-Rong Hu and
Mao-Chu Gong and
Anmin Tian and
Ning-Bew Wong Origin of cis preference among the
three isomers of 1,4-difluorobutadiene 675--684
T. M. El-Gogary and
A. El-Dissouky and
A. S. Hilali Molecular mechanics, quantum mechanics,
potentiometric, and conductometric
studies on the complexes of some rare
earth metals with 5-azorhodanine
derivatives . . . . . . . . . . . . . . 685--694
Eugene S. Kryachko and
John R. Sabin Quantum chemical study of the
hydrogen-bonded patterns in A $ \cdot $
T base pair of DNA: Origins of
tautomeric mispairs, base flipping, and
Watson--Crick $ \rightarrow $ Hoogsteen
conversion . . . . . . . . . . . . . . . 695--710
N. H. March Nonlocal energy density functionals:
Models plus some exact general results 1--10
N. H. March Classic ionic crystals and quantal
Wigner electron solids: Role of electron
correlation . . . . . . . . . . . . . . 11--21
G. P. Das and
A. T. Yeates and
D. S. Dudis Ab initio fragment orbital-based theory 22--28
Bidhan C. Saha Charge exchange in C$^{6+}$ + H ($ 1 s$)
collisions at low energies . . . . . . . 29--34
David Z. Goodson Improving the accuracy of ab initio
methods with summation approximants and
singularity analysis . . . . . . . . . . 35--46
Kizashi Yamaguchi and
Daisuke Yamaki and
Yasutaka Kitagawa and
Masahiro Takahata and
Takashi Kawakami and
Tadafumi Ohsaku and
Hidemi Nagao $N$-band Hubbard models II: Cooperative
mechanisms of electron--phonon, electron
correlation, and many-band effects
toward high-T$_c$ superconductors . . . 47--70
A. V. Larin and
D. N. Trubnikov and
D. P. Vercauteren Influence of hydrogen bonding on the
properties of water molecules adsorbed
in zeolite frameworks . . . . . . . . . 71--84
James W. King and
Stephen P. Molnar Molecular similarity of potential
endocrine disruptors: Structural index
control of pharmacological clustering 85--91
Á Nagy Preface: Proceedings of the Third
Research Workshop and Graduate School on
Physics and Chemistry of Quantum Systems 93--94
Á Nagy Introduction . . . . . . . . . . . . . . 95--95
Anonymous List of participants . . . . . . . . . . 96--98
Vincenzo Aquilanti and
Andrea Caligiana and
Simonetta Cavalli Hydrogenic elliptic orbitals, Coulomb
Sturmian sets, and recoupling
coefficients among alternative bases . . 99--117
Jakob Bohr Phonon forces and cold denaturation . . 118--122
Nikola \vStambuk and
Pa\vsko Konjevoda Prediction of secondary protein
structure with binary coding patterns of
amino acid and nucleotide
physicochemical properties . . . . . . . 123--134
R. Englman and
A. Yahalom and
M. Baer and
A. M. Mebel Experimental and calculational
consequences of phases in molecules with
multiple conical intersections . . . . . 135--151
A. Bende and
M. Knapp-Mohammady and
S. Suhai BSSE-free description of intermolecular
force constants in hydrogen fluoride and
water dimers . . . . . . . . . . . . . . 152--159
Ágnes Szabados and
Péter R. Surján Optimized partitioning in PT:
Application for the equation of motion
describing ionization processes . . . . 160--167
G. J. Halász and
Á. Vibók Comparison of the imaginary and complex
absorbing potentials using multistep
potential method . . . . . . . . . . . . 168--173
I. Mayer and
A. Hamza Interatomic exchange energy components 174--180
J. Polonyi and
K. Sailer Density-dependent effective action for
electron systems . . . . . . . . . . . . 181--191
N. H. March and
I. A. Howard and
V. E. Van Doren Recent progress in constructing nonlocal
energy density functionals . . . . . . . 192--204
Marlies Hankel and
Gabriel G. Balint-Kurti and
Stephen K. Gray Sinc wave packets: New form of wave
packet for time-dependent quantum
mechanical reactive scattering
calculations . . . . . . . . . . . . . . 205--211
Vincenzo Aquilanti and
Andrea Caligiana and
Simonetta Cavalli and
Cecilia Coletti Hydrogenic orbitals in momentum space
and hyperspherical harmonics: Elliptic
Sturmian basis sets . . . . . . . . . . 212--228
Á. Nagy Exact expressions for energy functional
in the time-dependent density functional
theory . . . . . . . . . . . . . . . . . 229--233
F. Tasnádi and
Á. Nagy Study of subspace density functional
theory application of LSDA to excited
states of atoms . . . . . . . . . . . . 234--238
K. J. Jalkanen and
R. M. Nieminen and
M. Knapp-Mohammady and
S. Suhai Vibrational analysis of various
isotopomers of L-Alanyl-L-Alanine in
aqueous solution: Vibrational
absorption, vibrational circular
dichroism, Raman, and Raman optical
activity spectra . . . . . . . . . . . . 239--259
Norman H. March and
R. H. Squire Microscopic mechanism for C$_{60}$
superconductivity . . . . . . . . . . . 261--275
Miljenko Peri\'c and
Ljiljana Stevanovi\'c Use of the normal coordinates in
variational and perturbative ab initio
handling of the vibronic and spin--orbit
couplings in $ \Pi $ electronic states
of linear tetra-atomic molecules . . . . 276--293
Ted A. O'Brien and
Ernest R. Davidson Semiempirical local spin: Theory and
implementation of the ZILSH method for
predicting Heisenberg exchange constants
of polynuclear transition metal
complexes . . . . . . . . . . . . . . . 294--325
Paul L. A. Popelier and
James Burke and
Nathaniel O. J. Malcolm Functional groups expressed as graphs
extracted from the Laplacian of the
electron density . . . . . . . . . . . . 326--336
R. Rajeswarapalanichamy and
K. Iyakutti Ferromagnetic vs. nonmagnetic phases of
$2$-D Wigner electron crystal . . . . . 337--343
B. L. Burrows and
M. Cohen and
Tova Feldmann Coupled harmonic oscillator systems:
Improved algebraic decoupling approach 345--354
Yuuichi Orimoto and
Yuriko Aoki Pure through-bond state in organic
molecules for analysis of the
relationship between intramolecular
interactions and total energy . . . . . 355--366
Agnieszka Sawicka and
Iwona Anusiewicz and
Piotr Skurski and
Jack Simons Dipole-bound anions supported by
charge--transfer interaction: Anionic
states of H$_n$F$_{3 - n}$N $
\rightarrow $ BH$_3$ and H$_3$N $
\rightarrow $ BH$_n$F$_{3 - n}$ ($ n =
0, 1, 2, 3$) . . . . . . . . . . . . . . 367--375
M. Korek and
G. Younes and
A. R. Allouche Theoretical study of the low-lying
electronic states of the molecular ion
KRb$^+$ . . . . . . . . . . . . . . . . 376--380
Junia Melin and
P. Fuentealba Application of the electron localization
function to radical systems . . . . . . 381--390
Hanne Heiberg and
Odd Gropen and
Ole Swang Heterolytic activation of C H bond in
methane with (HN CHCH NH)M(CH$_3$) (M =
Pd$^+$, Pt$^+$, Rh$^+$, Ir$^+$, Rh, Ir):
Comparative density functional study of
activation mechanisms . . . . . . . . . 391--399
P. R. N. De Souza and
D. A. G. Aranda and
J. W. De M.Carneiro and
C. Da S. B. De Oliveira and
O. A. C. Antunes and
F. B. Passos Theoretical study on the adsorption of
aromatic compounds on platinum clusters 400--411
B. Saha and
S. Bhattacharyya and
T. K. Mukherjee and
P. K. Mukherjee Radial and angular correlation in
heliumlike ions . . . . . . . . . . . . 413--418
T. Özdo\ugan Unified treatment for the evaluation of
arbitrary multielectron multicenter
molecular integrals over Slater-type
orbitals with noninteger principal
quantum numbers . . . . . . . . . . . . 419--427
Haiquan Hu and
Zhida Chen and
Chengbu Liu Useful parameter describing magnetic
interactions in extended bis-bidentate
bridged dimers . . . . . . . . . . . . . 428--432
Ioana Sirbu and
Harry F. King Perturbational approach to the electron
correlation cusp applied to helium-like
atoms . . . . . . . . . . . . . . . . . 433--450
Qi Chuan-Song and
Feng Da-Cheng and
Kang Cong-Min and
Cai Zheng-Ting One-carbon unit transfer quantum study
of 1,10-CH$^+$-tetrahydroquinoxaline
analog . . . . . . . . . . . . . . . . . 451--456
Carl Trindle and
Gavin Sacks and
W. Dean Harman Computational modeling of complexes of
penta-ammine osmium (II) with aromatic
ligands . . . . . . . . . . . . . . . . 457--456
J. Fransson Theory of time-dependent transport in
quantum dot systems . . . . . . . . . . 471--477
Xiao-Guang Xie and
Song Ye and
Nan-Hua Shi and
Yong-Ming Zhou and
Huai Cao Theoretical study of the reactions of
the $^1 \Sigma^+$ ground state of MS$^+$
(M = Sc, Y, and La) with oxygen-transfer
reagent MS$^+$ $+$ CO $ \rightarrow $
ScO$^+$ $+$ CS in the gas phase . . . . 478--483
Dulal C. Ghosh and
Jibanananda Jana Frontier orbital and density functional
study of the variation of the hard--soft
behavior of monoborane (BH$_3$) and
boron trifluoride (BF$_3$) as a function
of angles of reorganization from planar
(D$_{3h}$) to pyramidal (C$_{3v}$) shape 484--505
Yordanka Dimitrova and
Bistra A. Stamboliyska Ab initio prediction of the vibrational
spectra of the hydrogen-bonded complexes
between CO and HONO$_2$ . . . . . . . . 506--515
Ljup\vco Pejov Density functional study of
indole--pyrrole heterodimer potential
energy hypersurface . . . . . . . . . . 516--527
Mao-Hua Du and
Hai-Ping Cheng Transparent interface between classical
molecular dynamics and first-principles
molecular dynamics . . . . . . . . . . . 1--8
I. I. Guseinov and
B. A. Mamedov Calculation of molecular electric and
magnetic multipole moment integrals of
integer and noninteger $n$ Slater
orbitals using overlap integrals . . . . 9--19
Daniel A. Morales Systematic search of bounds for total $
\pi $-electron energy . . . . . . . . . 20--31
Miguel A. Zamora and
Marcelo F. Masman and
José A. Bombasaro and
Mónica L. Freile and
Valdir Cechinel Filho and
Silvia N. López and
Susana A. Zacchino and
Ricardo D. Enriz Conformational and electronic study of
N-phenylalkyl-3,4-dichloromaleimides: Ab
initio and DFT study . . . . . . . . . . 32--46
A. C. Ilarraza-Lomelí and
M. N. Valdés-Martínez and
A. L. Salas-Brito and
R. P. Martínez-y-Romero and
H. N. Núñez-Yépez Erratum: Calculation of matrix elements
in relativistic quantum mechanics . . . 47--47
M. Defranceschi and
Cl. Le Bris Preface: Some numerical methods and
modeling issues in quantum chemistry . . 49--49
Wusheng Zhu and
Herschel Rabitz Attaining optimal controls for
manipulating quantum systems . . . . . . 50--58
C. Guidotti and
O. Salvetti and
N. Durante and
U. T. Lamanna and
G. P. Arrighini Computational quantum chemistry in terms
of multicenter Slater-type orbitals:
Entirely numerical procedure for the
accurate evaluation of the basic
integrals . . . . . . . . . . . . . . . 59--71
James D. Talman Numerical methods for multicenter
integrals for numerically defined basis
functions applied in molecular
calculations . . . . . . . . . . . . . . 72--90
Dario De Fazio and
Simonetta Cavalli and
Vincenzo Aquilanti Orthogonal polynomials of a discrete
variable as expansion basis sets in
quantum mechanics: Hyperquantization
algorithm . . . . . . . . . . . . . . . 91--111
Eugene S. Kryachko and
Stephen Wilson Generation of systematic sequences of
even-tempered basis sets: Empirical
generating formulae . . . . . . . . . . 112--120
Benedetta Mennucci and
Roberto Cammi Ab initio model to predict NMR shielding
tensors for solutes in liquid crystals 121--130
P. Laug and
H. Borouchaki Generation of finite element meshes on
molecular surfaces . . . . . . . . . . . 131--138
Jean-Luc Fattebert and
François Gygi First-principles molecular dynamics
simulations in a continuum solvent . . . 139--147
Jean Dolbeault and
Maria J. Esteban and
Eric Séré A variational method for relativistic
computations in atomic and molecular
physics . . . . . . . . . . . . . . . . 149--155
G. Berthier and
M. Defranceschi and
C. Le Bris Shortcomings in computational chemistry 156--165
A. Savin and
F. Colonna and
R. Pollet Adiabatic connection approach to density
functional theory of electronic systems 166--190
Michael S. Deleuze The issues of size and charge
consistency and the implications of
translation symmetry in advanced Green's
function theories . . . . . . . . . . . 191--211
C. Valdemoro and
D. R. Alcoba and
L. M. Tel Recent developments in the contracted
Schrödinger equation method: Controlling
the N-representability of the
second-order reduced density matrix . . 212--222
Yvon Maday and
Gabriel Turinici Parallel in time algorithms for quantum
control: Parareal time discretization
scheme . . . . . . . . . . . . . . . . . 223--228
Gérald Monard and
Xavier Prat-Resina and
Angels González-Lafont and
José M. Lluch Determination of enzymatic reaction
pathways using QM/MM methods . . . . . . 229--244
P. Cassam-Chena\"\i and
J. Liévin Alternative perturbation method for the
molecular vibration--rotation problem 245--264
Yuekui Wang and
Gerhard Raabe and
Charlotte Repges and
Jörg Fleischhauer Time-dependent density functional theory
calculations on the chiroptical
properties of rubroflavin: Determination
of its absolute configuration by
comparison of measured and calculated CD
spectra . . . . . . . . . . . . . . . . 265--270
J. L. Marin and
G. Campoy and
R. Riera Simple model to study some properties of
H trapped in solids . . . . . . . . . . 271--274
Zexing Cao and
Qianer Zhang Is the FeC cluster linear? Theoretical
study of the equilibrium structure and
bonding of FeC . . . . . . . . . . . . . 275--279
Aparna Saha and
Pranab Sarkar Tunneling dynamics of a double-well
oscillator: Effects of barrier
fluctuation and thermal modulation . . . 280--285
Carl Trindle Spin preference in twenty-valence
electron systems of form XCCY . . . . . 286--293
Ming Li and
Wenxu Zheng and
Rongxing He and
Anmin Tian Quantum chemical study on
enantioselective reduction of keto oxime
ether with borane catalyzed by
oxazaborolidine. Part 2. Structures of
catalyst-alkoxyborane adduct with a
four-membered ring and succeeding
reaction intermediates . . . . . . . . . 294--306
Ming Li and
Wenxu Zheng and
Anmin Tian Quantum chemical study on
enantioselective reduction of keto oxime
ether with borane catalyzed by
oxazaborolidine. Part 3. Properties of
intermediates during hydride transfer 307--316
R. Takeda and
S. Yamanaka and
K. Yamaguchi Fractional occupation numbers and spin
density functional calculations of
degenerate systems . . . . . . . . . . . 317--323
Tunna Baruah and
Mark R. Pederson Density functional study of the
conformers of Co$_4$-based
single-molecule magnet . . . . . . . . . 324--331
Frank E. Harris Comment on ``Computation of Two-Center
Coulomb Integrals over Slater-Type
Orbitals Using Elliptical Coordinates'' 332--334
Xian Zhao and
Daren Guan and
Xizhang Yi and
Guibao Xu and
Minhua Jiang Dynamic Lie algebraic formulation of
second-order optical nonlinearity for
substituted benzenes . . . . . . . . . . 335--343
Neng Wu Zheng and
Tao Wang Ionization potential of excited states
of Be-like sequence in the concept of
iso-spectrum-level series . . . . . . . 344--350
Z. M. Khakimov and
F. T. Umarova and
N. T. Sulaymonov and
A. E. Kiv and
A. A. Levin Tight-binding molecular dynamics
simulation of Si H bond dissociation in
silicon clusters . . . . . . . . . . . . 351--359
J. X. Wang and
Sabre Kais Metal--insulator transition in the
Hubbard model on a triangular lattice
with disorders: Renormalization group
approach . . . . . . . . . . . . . . . . 360--374
A. V. Nikolaev and
P. N. Dyachkov Erratum: Solution of periodic Poisson's
equation and the Hartree--Fock approach
for solids with extended electron
states: Application to linear augmented
plane wave method, International Journal
of Quantum Chemistry, Volume 89, Number
2, 2002, pages 57--85 . . . . . . . . . 375--376
M. R. Eskandari and
F. Faghihi Minimum binding energy and size of the
doubly muonic T$_3$ molecule . . . . . . 377--383
Aurora E. Clark and
Ernest R. Davidson Population analyses that utilize
projection operators . . . . . . . . . . 384--394
Giorgina Corongiu and
Paola Nava Gas-phase geometries and energies of bis
(2,2$^\prime $-bipyridine) interacting
either with Cu(I) or Ag(I):
Computational study . . . . . . . . . . 395--404
Xiao Ying Xu and
Feng Cheng and
Jian Hua Shen and
Xiao Min Luo and
Li Li Chen and
Li Duo Yue and
Yi Du and
Fei Ye and
Shan Hao Jiang and
Da Yuan Zhu and
Hua Liang Jiang and
Kai Xian Chen Agonist--PPAR$ \gamma $ interactions:
Molecular modeling study with docking
approach . . . . . . . . . . . . . . . . 405--410
Inés Nicolás and
Martha Vilchis and
Nidia Aragón and
René Miranda and
Germund Hojer and
Miguel Castro Theoretical study of the structure and
antimicrobial activity of horminone . . 411--421
Márcia Arissawa and
Carlton Anthony Taft and
Judith Felcman Investigation of nucleoside analogs with
anti-HIV activity . . . . . . . . . . . 422--432
Ravi K. Vadapalli and
Charles A. Weatherford and
Ioana Banicescu and
Ricolindo L. Cariño and
Jianping Zhu Transient effect of a free particle wave
packet in the hydrodynamic formulation
of the time-dependent Schrödinger
equation . . . . . . . . . . . . . . . . 1--6
Jian Wu and
D. J. Klein and
T. G. Schmalz Computation on symmetry-invariant bases 7--22
Hai-Bo Yi and
Xiang-Yuan Li and
Sheng-Yong Yang and
Xiao-Hui Duan Theoretical investigation of charge
transfer excitation and charge
recombination in
acenaphthylene--tetracyanoethylene
complex . . . . . . . . . . . . . . . . 23--35
Yoshishige Okuno and
Shinro Mashiko Theory of excitation energy transfer
regarded as nonadiabatic transition 2:
Calculational evidence of nonadiabatic
interaction causing intermolecular
excitation energy transfer . . . . . . . 36--43
Zhengyu Zhou and
Benni Du and
Fu Aiping and
Weichao Zhang Theoretical investigation of the isomers
photolysis reaction for chlorine nitrate 44--50
N. Mireles and
L. E. Sansores and
A. Martínez and
R. Salcedo Theoretical study of 4-, 5-, 6-, and
7-member ring superphane cages with a
metal atom inside . . . . . . . . . . . 51--56
Chandan Kumar Mondal and
Kaushik Maji and
S. P. Bhattacharyya Simple approach to computing tunneling
time: Test cases . . . . . . . . . . . . 57--64
Tidjani Négadi Rumer's transformation, in biology, as
the negation, in classical logic . . . . 65--74
Imke B. Müller and
Robin Santra and
Lorenz S. Cederbaum Resonances and pseudoresonances in a
potential with attractive Coulomb tail:
A study using analytic-continuation
techniques . . . . . . . . . . . . . . . 75--92
Rita Kakkar C$_3$H$_4$: Density functional study of
interconversion of isomers . . . . . . . 93--104
J. F. Rivas-Silva and
A. Flores-Riveros and
M. Berrondo DFT study of 1-D Li$_6$Gd(BO$_3$)$_3$ 105--112
Igor Sandalov and
Börje Johansson and
Olle Eriksson Theory of strongly correlated electron
systems: Hubbard--Anderson models from
an exact Hamiltonian, and perturbation
theory near the atomic limit within a
nonorthogonal basis set . . . . . . . . 113--143
Zexing Cao and
Wei Wu and
Qianer Zhang Bond length features of linear carbon
chains of finite to infinite size:
Visual interpretation from Pauling bond
orders . . . . . . . . . . . . . . . . . 144--149
Emilio Orgaz and
Jesús Hernández-Trujillo Chemical bonding in ternary magnesium
hydrides . . . . . . . . . . . . . . . . 150--164
Catalina Soriano-Correa and
Rodolfo O. Esquivel and
Robin P. Sagar Physicochemical and structural
properties of bacteriostatic
sulfonamides: Theoretical study . . . . 165--172
R. F. W. Bader Letter to the editor: Quantum mechanics,
or orbitals? . . . . . . . . . . . . . . 173--177
I. Urdaneta and
J. L. Paz Algebraic derivation of the
iterative-perturbative method as a
global squeezing and displacement
transformation . . . . . . . . . . . . . 179--188
M. Alcolea Palafox and
V. K. Rastogi and
Lalit Mittal Benzonitriles: Survey of their
importance and scaling of their
vibrational frequencies . . . . . . . . 189--204
Hongqi Ai and
Yuxiang Bu and
Ping Li Intramolecular proton transfer induced
by divalent alkali earth metal cation in
the gas state . . . . . . . . . . . . . 205--214
R. Cabrera-Trujillo and
J. R. Sabin and
Y. Öhrn and
E. Deumens Case for projectile kinetic energy gain
in stopping power studies . . . . . . . 215--221
Mihai V. Putz Electronic density from structure factor
determination in small deformed crystals 222--231
Yang Jiang and
Bo Tan and
Zhong-Zhou Chen and
Tong Liu and
Ru-Gang Zhong and
Yan-Mei Li and
David Jeremy Stewart and
Yu-Fen Zhao and
Hua-Liang Jiang Phosphoryl group differentiating $
\alpha $-amino acids from $ \beta $- and
$ \gamma $-amino acids in prebiotic
peptide formation . . . . . . . . . . . 232--241
Rajendra Saha and
S. P. Bhattacharyya and
Christopher D. Taylor and
Yong Zhao and
Thomas R. Cundari Direct solution of the Schrödinger
equation by a parallel genetic
algorithm: Cases of an exactly solvable
2-D interacting oscillator and the
hydrogen atom . . . . . . . . . . . . . 243--250
A. Martinez and
P. Otto and
J. Ladik Coupled-perturbed Hartree--Fock theory
for quasi--one-dimensional periodic
systems: Calculation of static and
dynamic nonlinear optical properties of
model systems . . . . . . . . . . . . . 251--268
Qian Shu Li and
Qiao Jin and
Qiong Luo and
Au Chin Tang and
Jian Kang Yu and
Hong Xing Zhang Structure and stability of B$_6$,
B$_6^+$, and B$_6^-$ clusters . . . . . 269--278
Qi Ying Xia and
He Ming Xiao and
Xue Hai Ju and
Xue Dong Gong DFT study on cooperativity in the
interactions of hydrazoic acid clusters 279--286
Sharon E. Worthington and
Adrian E. Roitberg and
Morris Krauss Kinetic isotope effects in the active
site of \em B. subtilis chorismate
mutase . . . . . . . . . . . . . . . . . 287--292
Shiliang Ding and
Meishan Wang and
Dongtai Feng and
Bofu Li and
Jiazhong Sun Recoupling coefficients of group SO (4)
and their application to linear
tetratomic molecules . . . . . . . . . . 293--301
V. Gineityte Semilocalized approach to investigation
of chemical reactivity . . . . . . . . . 302--316
Mario Piris and
Peter Otto One-particle density matrix functional
for correlation in molecular systems . . 317--323
Josep Maria Bofill Remarks on the updated Hessian matrix
methods . . . . . . . . . . . . . . . . 324--332
Sombat Ketrat and
Jumras Limtrakul Theoretical study of the adsorption of
ethylene on alkali-exchanged zeolites 333--340
K. W. Sulston and
S. G. Davison and
B. L. Burrows Multisite bond and overlap treatment of
polymer-chain band structure . . . . . . 341--346
Dennis Bonatsos and
B. A. Kotsos and
P. P. Raychev and
P. A. Terziev Molecular spectra from rotationally
invariant Hamiltonians based on the
quantum algebra $ {\rm su}_q $ (2) and
irreducible tensor operators under $
{\rm su}_q $ (2) . . . . . . . . . . . . 1--20
C. Amovilli and
Á. Nagy and
N. H. March Approximate ansatz for the expansion of
the spherically averaged wave function
in terms of interelectronic separation $
r_{12} $ for the Hookean atom, atomic
ions, and the H$_2$ molecule . . . . . . 21--29
Qing-Tian Meng and
Guang-Hui Yang and
Ke-Li Han Time-dependent wave packet approach to
Rabi oscillation in strong laser field 30--36
Cesar Zambrano and
Alfredo Sanchez and
Luis Miguel Procel and
Arvids Stashans Structural and electronic properties of
PbZr$_x$Ti$_{1 - x}$O$_3$ ($ x = 0.5,
0.375$): A quantum chemical study . . . 37--43
Anil Kumar and
Marcus Elstner and
Sándor Suhai SCC-DFTB-D study of intercalating
carcinogens: Benzo(a)pyrene and its
metabolites complexed with the G--C base
pair . . . . . . . . . . . . . . . . . . 44--59
Yves G. Smeyers and
Wagner B. De Almeida Preface: XI Brazilian Symposium on
Theoretical Chemistry, 18--21 November
2001, Hotel Glória, Caxambu, Minas
Gerais, Brazil . . . . . . . . . . . . . 61--62
Anonymous List of participants . . . . . . . . . . 63--78
Fabrício Da Costa Silva and
Luiz A. F. Coelho and
Frederico W. Tavares and
Márcio J. E. M. Cardoso Shear viscosity calculated by
perturbation theory and molecular
dynamics for dense fluids . . . . . . . 79--87
Sarai S. Souza and
Maria Matos Finite-cluster approximation for
deep-level impurities in silicon carbide 88--96
V. C. Viterbo and
J. L. Neves and
J. P. Braga and
R. P. G. Monteiro and
W. F. De Magalhães Inversion of simulated positron
annihilation lifetime spectra by moving
boundary subspaces . . . . . . . . . . . 97--102
Chao-Ping Liu and
J. J. Soares Neto Numerically generated DVR and generator
coordinate approximation for calculating
rotational energies of H and H$_2$O . . 103--111
R. A. Lordeiro and
F. F. Guimarães and
J. C. Belchior and
R. L. Johnston Determination of main structural
compositions of nanoalloy clusters of
Cu$_x$Au$_y$ $ (x + y \leq 30)$ using a
genetic algorithm approach . . . . . . . 112--125
K. M. Honório and
A. B. F. Da Silva An AM1 study on the electron-donating
and electron-accepting character of
biomolecules . . . . . . . . . . . . . . 126--132
C. N. Alves and
O. A. S. Romero and
A. B. F. Da Silva Theoretical study on the stereochemistry
of intramolecular hetero Diels--Alder
cycloaddition reactions of azoalkenes 133--136
Renato Rosseto and
Maria Domingues Vargas and
Jordan Del Nero Theoretical modeling of alkynes . . . . 137--143
José M. Pires and
F. E. Jorge Gaussian basis sets for polyatomic
molecules containing first- and
second-row atoms . . . . . . . . . . . . 144--148
Washington B. Silva and
Eberth de A. Corrêa and
Paulo H. Acioli and
Ricardo Gargano Quantum and classical study of
vibrational states of H$_2$$^+$ and
H$_3$$^+$ molecules . . . . . . . . . . 149--152
Cleber Da Silva Pinheiro and
Geraldo Magela e Silva Dynamics of polarons and bipolarons with
interchain coupling in conjugated
polymers . . . . . . . . . . . . . . . . 153--158
Alessandra F. A. Vilela and
Ricardo Gargano and
Kleber C. Mundim and
J. J. Soares Neto Quasiclassical trajectory calculations
of isotopic reactions Na + XF $
\rightarrow $ NaF + X (X $=$ D, T and M$
\mu $) on two different potential energy
surfaces . . . . . . . . . . . . . . . . 159--163
Eder Severino Xavier and
Hélio Anderson Duarte Interaction of M\bondSn (M $=$ Ru, Rh,
Pd) dimers with CH$_2$ and CF$_2$: A
density functional study . . . . . . . . 164--176
Mary C. Salazar and
José L. Paz and
Antonio J. Hernández and
Carlos Manzanares I and
Eduardo V. Ludeña Density functional theory test study on
the CO\dottedbondHe dimer . . . . . . . 177--183
A. Canal Neto and
B. L. Rodrigues and
F. E. Jorge and
E. V. R. De Castro Gaussian basis sets for low-lying
excited states of the atoms from He to
Kr . . . . . . . . . . . . . . . . . . . 184--189
P. R. Librelon and
F. E. Jorge Highly accurate Gaussian basis sets for
the atoms from H through Xe . . . . . . 190--193
Helena Duani and
Hélio A. Duarte and
Wagner B. De Almeida Investigation of the quality of standard
sulfur basis sets for molecules using a
new generator coordinate method
approach: Application to 2,2$^\prime
$-bithiophene . . . . . . . . . . . . . 194--204
Marina Pelegrini and
Orlando Roberto-Neto and
Francisco B. C. Machado MRSDCI study of the two lower-lying
doublet electronic states of the BeB,
MgB, and CaB molecules . . . . . . . . . 205--212
Jordan Del Nero and
Celso P. De Melo Investigation of the excited states of
resveratrol and related molecules . . . 213--218
F. C. Lavarda Relation between antioxidant activity
and electronic structure of phenols . . 219--223
Andre Elvas Pereira Da Silva and
Geraldo Magela e Silva Polyacetylene as a qubit system . . . . 224--229
Nei Marçal and
Bernardo Laks Insulator-to-metal transition on
polyselenophene . . . . . . . . . . . . 230--236
Rudolf Kiralj and
Márcia M. C. Ferreira Combined computational and chemometric
study of 1 H-indole-3-acetic acid . . . 237--251
R. Giro and
D. S. Galvão Semiempirical studies of the electronic
structure of polyphenylene sulfide
phenyleneamine . . . . . . . . . . . . . 252--259
M.-T. Lee and
I. Iga and
L. M. Brescansin and
L. E. Machado Elastic and rotational excitation cross
sections for electron--nitrous oxide
collisions . . . . . . . . . . . . . . . 260--266
Teodorico C. Ramalho and
Tales L. C. Martins and
Luiz Eduardo and
Pizarro Borges and
José Daniel Figueroa-Villar Influence of nonbonded interactions in
the kinetics of formation of chalcogenol
esters from chalcogenoacetylenes . . . . 267--273
D. L. Nascimento and
A. L. A. Fonseca Relativistic method to get analytic
solutions for many-body problems:
Application to the H molecule . . . . . 274--280
T. M. Rocha Filho and
Z. T. Oliveira, Jr. and
L. A. C. Malbouisson and
R. Gargano and
J. J. Soares Neto The use of neural networks for fitting
potential energy surfaces: A comparative
case study for the H molecule . . . . . 281--288
M. S. Amaral and
M. Loos and
A. S. Ito A QM/MM hybrid simulation of
5-hydroxytryptophan in solution . . . . 289--294
Maria Cristina Andreazza Costa and
Lauro Euclides Soares Barata and
Bartira Rossi-Bergmann and
Yuji Takahata Pattern recognition and neural networks
applied to structure--activity
relationships of neolignans tested
against Leishmania amazonensis using
quantum chemical and topological
descriptors . . . . . . . . . . . . . . 295--302
Eduardo F. Laschuk and
Márcio M. Martins and
Stefano Evangelisti Ab initio potentials for weakly
interacting systems: Homonuclear rare
gas dimers . . . . . . . . . . . . . . . 303--312
Luciano Emerich Faria and
Claudio Luis Donnici and
Júlio César Dias Lopes Conformational analysis and electronic
interactions of 2-thiosubstituted
cyclohexanones by semiempirical method
PM3 . . . . . . . . . . . . . . . . . . 313--321
José Walkimar De M.Carneiro and
Jacques F. Dias and
José Glauco R. Tostes and
Peter R. Seidl and
Carlton A. Taft Hyperconjugation effects of hydroxyl and
amine groups on chemical shifts of
neighboring carbon nuclei . . . . . . . 322--328
Silvete Guerini and
Paulo Piquini Structural, electronic, and vibrational
properties of B$_x$N$_y$ $ (x + y = 6)$
clusters . . . . . . . . . . . . . . . . 329--335
Carlile Lavor A deterministic approach for global
minimization of molecular potential
energy functions . . . . . . . . . . . . 336--343
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 345--345
Anonymous List of participants . . . . . . . . . . 346--364
James W. King and
Stephen P. Molnar Electronic and charge aspects of
potential endocrine disruptors:
Applications to pharmacological
clustering . . . . . . . . . . . . . . . 365--371
Yasuhito Ohta and
Koji Ohta and
Kenichi Kinugawa Unified quantum molecular dynamics
method based on centroid molecular
dynamics and semiempirical molecular
orbital theory . . . . . . . . . . . . . 372--379
Jonathan Carl Boettger Spin-polarized fully relativistic linear
combinations of Gaussian-type orbitals
calculations for \em fcc plutonium . . . 380--386
Xiao-Yin Pan and
Viraht Sahni Corollary to the Hohenberg--Kohn theorem 387--393
X.-G. Zhang and
P. S. Krsti\'c and
W. H. Butler Generalized tight-binding approach for
molecular electronics modeling . . . . . 394--403
Werner Kutzelnigg $n$-Electron problem and its formulation
in terms of $k$-particle density
cumulants . . . . . . . . . . . . . . . 404--423
B. Weiner A novel method for generating
approximate wavefunctions . . . . . . . 424--441
James D. Talman Optimization of numerical orbitals in
molecular MO-LCAO calculations . . . . . 442--450
Anirban Misra and
D. J. Klein and
Sambhu N. Datta and
N. H. March Internal energy and magnetic moment of
three-dimensional ferromagnets . . . . . 451--454
Jian Wu and
T. G. Schmalz and
D. J. Klein Semiempirical valence-bond resonance
energies for alternant conjugated
hydrocarbons containing four-membered
rings . . . . . . . . . . . . . . . . . 455--460
Masayoshi Nakano and
Kizashi Yamaguchi Monte Carlo Wave Function (MCWF)
approach to dissipative quantum systems
interacting with a single-mode quantized
field . . . . . . . . . . . . . . . . . 461--471
Masahiro Takahata and
Masayoshi Nakano and
Satoru Yamada and
Kizashi Yamaguchi One- and two-exciton migration dynamics
of a dendritic molecular aggregate . . . 472--478
Michael C. Hutter and
Volkhard Helms Mechanism of phosphoryl transfer in
kinases investigated by semiempirical
calculations . . . . . . . . . . . . . . 479--486
J. J. Rehr and
A. L. Ankudinov Time-dependent density functional theory
calculations of X-ray absorption . . . . 487--492
P. Lambin and
G. I. Márk and
V. Meunier and
L. P. Biró Computation of STM images of carbon
nanotubes . . . . . . . . . . . . . . . 493--503
L. E. Porter Further observations of projectile-$z$
dependence in target parameters of
modified Bethe--Bloch theory . . . . . . 504--511
S. Yamanaka and
R. Takeda and
T. Kawakami and
S. Nakano and
D. Yamaki and
S. Yamada and
K. Nakata and
T. Sakuma and
T. Takada and
K. Yamaguchi Spin correlation functions by
generalized spin orbital density
functional and multireference approaches 512--520
Eric R. Bittner and
Stoyan Karabunarliev Energy relaxation dynamics and universal
scaling laws in organic light-emitting
diodes . . . . . . . . . . . . . . . . . 521--531
Hiroshi Isobe and
Shusuke Yamanaka and
Kizashi Yamaguchi Utility of chemical indices for
transition structures of pericyclic
reactions: Case study of the cope
rearrangement . . . . . . . . . . . . . 532--545
Frederik Claeyssens and
Josep M. Oliva and
Paul W. May and
Neil L. Allan Binary phosphorus--carbon compounds: The
series P$_4$C$_{3 + 8n}$ . . . . . . . . 546--553
Minaru Tei and
Yoichi Mizuno and
Yoshinori Manmoto and
Ryuichi Sawae and
Kenichi Takarabe Study of decoherence in a NMR quantum
computer using tetrafluoropyridine . . . 554--557
Ryuichi Sawae and
Toshio Sakata and
Minaru Tei and
Kenichi Takarabe and
Yoshinori Manmoto Gray code and the initialization problem
of NMR quantum computers . . . . . . . . 558--560
Seong-Gon Kim and
Sungho Kim and
Jun Shen and
B. Z. Nosho and
S. C. Erwin and
L. J. Whitman Interface structures of III--V
semiconductor heterostructures . . . . . 561--571
Valdemir Ludwig and
Kaline Coutinho and
Antonio Carlos Borin and
Sylvio Canuto Electronic polarization of
1H-benzotriazole in water: Ground and
first excited-state dipole moments . . . 572--579
John D. Head Inclusion of Rydberg orbitals in
semiempirical calculations on excited
states? . . . . . . . . . . . . . . . . 580--592
J. V. Ortiz Quasiparticle approximations and
electron propagator theory . . . . . . . 593--599
D. J. Klein Quasilocal defects in regular planar
networks: Categorization for molecular
cones . . . . . . . . . . . . . . . . . 600--616
Yingbin Ge and
John D. Head Global optimization of Si$_x$H$_y$ at
the ab initio level via an iteratively
parametrized semiempirical method . . . 617--626
V. Renugopalakrishnan and
A. Strzelczyk and
Pingzou Li and
A. A. Mokhnatyuk and
Sachin H. Gursahani and
Mahesh Nagaraju and
M. Prabhakaran and
H. Arjomandi and
Shoba L. Lakka Retroengineering bacteriorhodopsins:
Design of smart proteins by
bionanotechnology . . . . . . . . . . . 627--631
Ping Jin and
Tore Brinck and
Jane S. Murray and
Peter Politzer Computational prediction of relative
group polarizabilities . . . . . . . . . 632--637
Rafa\l Podeszwa and
Rodney J. Bartlett Crystal orbital study of polycarbonyl 638--642
Anirban Hazra and
Marcel Nooijen Derivation and efficient implementation
of a recursion formula to calculate
harmonic Franck--Condon factors for
polyatomic molecules . . . . . . . . . . 643--657
Michael P. Barnett and
James Harrison Leland Cullen Allen . . . . . . . . . . 659--662
Anonymous Leland Cullen Allen: Bibliography and
theses . . . . . . . . . . . . . . . . . 663--677
Arthur M. Lesk From electrons to proteins and back
again . . . . . . . . . . . . . . . . . 678--682
A. Rauk and
D. A. Armstrong Potential energy barriers for
dissociative attachment to HF.HF and
HCl.HCl: Ab initio study . . . . . . . . 683--696
Dorothy J. Gearhart and
James F. Harrison and
Katharine L. C. Hunt Molecular quadrupole moments of HCCH,
FCCF, and ClCCCl . . . . . . . . . . . . 697--705
Shannon M. Gaffney and
Joseph F. Capitani and
Lyana Castaldo and
Abhijit Mitra Critical distance model for the energy
of activation of the Bergman cyclization
of enediynes . . . . . . . . . . . . . . 706--712
Carol A. Deakyne and
Le Li and
Wencui Zheng and
Danyu Xu and
Joel F. Liebman Regularities in the bond dissociation
enthalpies of molecules of types AB and
BAB: Energetics of 10- and 16-valence
electron ions of groups 13, 15, and 16 713--718
Ann Schmiedekamp and
Mendel Schmiedekamp and
K. P. R. Nair Rotational barriers of methyl
fluorosulfonate and chlorosulfonate:
Comparison between computational methods
and experiment . . . . . . . . . . . . . 719--730
Qianshu Li and
Shunfeng Lü and
Yaoming Xie and
Paul V. R. Schleyer and
Henry F. Schaefer III Molecular structures, thermochemistry,
and electron affinities for the
dichlorine oxides: Cl$_2$O$_n$ /Cl$_2$O
$ (n = 1 {\rm - -}4)$ . . . . . . . . . 731--757
J. L. Whitten Localized orbital interactions:
$d$-electron exchange and correlation 758--767
Marcel Nooijen First-principles simulation of the UV
absorption spectrum of ketene . . . . . 768--783
Madhavi Mahavadi and
Diana N. Zeiger and
Dahlia Naqib and
Maria Victoria Roux and
Rafael Notario and
Joel F. Liebman The strain energy of
perchlorocyclopropane is small: It might
even be negative. A density functional
theory study of perhalocycloalkanes . . 784--790
Michael P. Barnett Molecular integrals and information
processing . . . . . . . . . . . . . . . 791--805
Pamela R. Seida and
Jeanne W. Bundens and
Michelle M. Francl Ab initio MO study of the symmetrical
and asymmetrical isomers of bridging
alkynylaluminum and alkynylberyllium
dimers . . . . . . . . . . . . . . . . . 806--809
Eluvathingal D. Jemmis and
Pattiyil Parameswaran and
Anakuthil Anoop Effect of metal complexation on ring
opening of bowl-shaped hydrocarbons:
Theoretical study . . . . . . . . . . . 810--815
R. K. Nesbet Nonlocal potentials in
independent-electron models . . . . . . 816--820
Manu Sharma and
Yudong Wu and
Roberto Car Ab initio molecular dynamics with
maximally localized Wannier functions 821--829
Gwon Hee Ko and
William H. Fink Determination of the crystalline
structure of nonlinear molecules in a
combined quantum chemical and classic
lattice potential description . . . . . 830--836
Norman C. Craig and
Peter Groner and
Donald C. McKean and
Michael J. Tubergen Equilibrium structures for the cis and
trans isomers of 1,2-difluoroethylene
and the cis,trans isomer of
1,4-difluorobutadiene . . . . . . . . . 837--852
X. Chi and
M. E. Itkis and
F. S. Tham and
R. T. Oakley and
A. W. Cordes and
R. C. Haddon Synthesis, structure, and physical
properties of a new phenalenyl-based
neutral radical crystal: Correlation
between structure and transport
properties in carbon-based molecular
conductors . . . . . . . . . . . . . . . 853--865
Sachchida N. Rai and
Heinz-Peter Liebermann and
Robert J. Buenker and
Mineo Kimura Ab initio CI calculations of the
potential curves and nonadiabatic
coupling matrix elements for collisions
of protons with the ethylene molecule 866--876
Paul W. Ayers and
Robert G. Parr Sufficient condition for monotonic
electron density decay in many-electron
systems . . . . . . . . . . . . . . . . 877--881
Marko Schreiber and
Volker Buss Origin of the bathochromic shift in the
early photointermediates of the
rhodopsin visual cycle: A CASSCF/CASPT2
study . . . . . . . . . . . . . . . . . 882--889
Stephen C. Peterangelo and
Paul G. Seybold Synergistic interactions among QSAR
descriptors . . . . . . . . . . . . . . 1--9
Daisuke Yamaki and
Tadafumi Ohsaku and
Hidemi Nagao and
Kizashi Yamaguchi Formulation of unrestricted and
restricted Hartree--Fock--Bogoliubov
equations . . . . . . . . . . . . . . . 10--16
Virasak Dungsrikaew and
Jumras Limtrakul and
Kersti Hermansson and
Michael Probst Comparison of methods for point-charge
representation of electrostatic fields 17--22
B. Schiòtt and
J. Overgaard and
F. K. Larsen and
B. B. Iversen Testing theory beyond molecular
structure: Electron density
distributions of complex molecules . . . 23--31
Yasuteru Shigeta Hybrid QM/MM studies on energetics of
malonaldehyde in condensed phase . . . . 32--41
Sambhu N. Datta Transformed Dirac equation for the
hydrogen atom, comparison with previous
approaches in momentum space, and the
anomalous Zeeman effect in momentum
representation . . . . . . . . . . . . . 42--55
Pancracio Palting and
Jorge Ricardo Letelier and
Ying Nan Chiu Geminal approach to vibronic models of
superconductivity in crystals. I. The
Jahn--Teller effect . . . . . . . . . . 56--68
A. Rauk and
D. A. Armstrong Erratum: Potential energy barriers for
dissociative attachment to HF.HF and
HCl.HCl: An ab initio study . . . . . . 69--69
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 71--72
Parvaz K. Berzigiyarov and
Valentine A. Zayets and
Ilya Y. Ginzburg and
Vladimir F. Razumov and
Elena F. Sheka NANOVIBR: Parallel codes for
semiempirical quantum chemical and
harmonic vibration large-scale
calculations . . . . . . . . . . . . . . 73--79
Natalia S. Panina and
Alexander N. Beljaev and
Svetlana A. Simanova and
Mario Calligaris DFT study of the role of intermolecular
interactions in the formation of stable
halogeno-- and ammineaqua-- platinum(II)
coordination compounds . . . . . . . . . 80--88
Richard Dronskowski Itinerant ferromagnetism and
antiferromagnetism from the perspective
of chemical bonding . . . . . . . . . . 89--94
R. A. Evarestov and
V. P. Smirnov and
D. E. Usvyat Chemical bonding in crystalline silver
halides: Wannier-type atomic functions
approach . . . . . . . . . . . . . . . . 95--105
R. A. Evarestov and
V. E. Stefanov and
V. A. Karasev and
A. V. Bandura Quantum chemical calculation of
crystalline model of biomembrane . . . . 106--115
V. I. Baranovski and
O. O. Lubimova Excited states of transition metal
compounds: Quantum chemistry of
relaxation effects . . . . . . . . . . . 116--122
Y. B. Vysotsky and
V. S. Bryantsev Calculation of thermochemical properties
of conjugated radicals . . . . . . . . . 123--135
E. I. Yuryeva and
A. L. Ivanovskii Investigation of interatomic bonding in
3C-SiC:M by nonempirical quantum
chemistry methods . . . . . . . . . . . 136--141
N. G. Lebedev and
I. V. Zaporotskova and
L. A. Chernozatonskii Fluorination of carbon nanotubes:
Quantum chemical investigation within
MNDO approximation . . . . . . . . . . . 142--148
I. V. Zaporotskova and
N. G. Lebedev and
L. A. Chernozatonskii Single and regular hydrogenation and
oxidation of carbon nanotubes: MNDO
calculations . . . . . . . . . . . . . . 149--154
N. G. Lebedev and
I. V. Ponomareva and
L. A. Chernozatonskii Orbital-stoichiometric cluster model of
carbon nanotube generation on quantum
dots of diamond surface . . . . . . . . 155--166
Maris E. Changa and
Andrei V. Scherbinin and
Vladimir I. Pupyshev Spectra of one-electron atom in a
spherical cavity . . . . . . . . . . . . 167--174
A. L. Tchougréeff and
A. M. Tokmachev Deductive molecular mechanics of $ s p^3
$ carbon atom . . . . . . . . . . . . . 175--184
Vladimir I. Pupyshev and
Alexandr Y. Ermilov Bound states of multipoles . . . . . . . 185--192
Eugeniy K. Dolgov and
Vadim A. Bataev and
Igor A. Godunov Structure of the nitrosomethane molecule
(CH$_3$NO) in the ground electronic
state: Testing of ab initio methods for
the description of potential energy
surface . . . . . . . . . . . . . . . . 193--201
Arthur Izmailov and
Andréi Zaitsevskii Multireference many-body perturbation
theory calculations on negative ions
with small electron detachment energies 202--209
I. S. Irgibaeva Determination of the parameters of
multidimension vibration Hamiltonian of
CH$_3$NH$_2$ from quantum chemical data 210--218
K. B. Egorova and
K. V. Shaitan and
A. Y. Ermilov Molecular dynamics of strained retinal
in various electronic states . . . . . . 219--225
V. A. Morozov and
Y. M. Dubina and
P. P. Shorygin Mixed quantum--classic intramolecular
dynamics at light transformation by
molecules . . . . . . . . . . . . . . . 226--233
A. Yu. Zakharov Intermolecular forces and random fields:
Mutual renormalizations in classical
statistical mechanics . . . . . . . . . 234--238
V. V. Belavin and
L. G. Bulusheva and
A. V. Okotrub Modifications to the electronic
structure of carbon nanotubes with
symmetric and random vacancies . . . . . 239--246
S. P. Dolin and
A. A. Levin and
T. Yu. Mikhailova and
M. V. Solin and
N. S. Strokach and
N. I. Kirillova Quantum chemistry application to
H-bonded ferroelectrics via mean field
theory involving proton correlation . . 247--254
I. V. Abarenkov and
K. V. Smelkov Adiabatic potential analysis for some
carbon-containing molecules . . . . . . 255--262
I. V. Abarenkov and
I. M. Antonova Chemical bond modeling with the
energy-driven orbital localization . . . 263--272
Alain Bouchy and
Daniel Rinaldi and
Jean-Louis Rivail Solvent effect on intramolecular
hydrogen bonds in push--pull conjugated
molecules . . . . . . . . . . . . . . . 273--281
R. A. Evarestov and
A. V. Bandura Hartree--Fock calculations of electronic
structure of (110)-surface of rutile
TiO$_2$: Comparison of single (2D) and
periodic (3D) slab models . . . . . . . 282--291
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 293--293
Brian W. Hopkins and
Gregory S. Tschumper Extending the ONIOM integrated MO/MO
approach to hydrogen bonding in biologic
systems: Serine--water and
threonine--water dimers . . . . . . . . 294--302
F. Ruette and
M. Sánchez and
C. Mendoza and
A. Sierraalta and
G. Martorell and
C. González Calculation of one-center integrals in
parametric methods using simulated
annealing and simplex methods . . . . . 303--311
Victor E. Bazterra and
Marta B. Ferraro and
Julio C. Facelli Modified genetic algorithm to model
crystal structures: III. Determination
of crystal structures allowing
simultaneous molecular geometry
relaxation . . . . . . . . . . . . . . . 312--320
F. Ruette and
M. Sánchez and
G. Martorell and
C. González and
R. Añez and
A. Sierraalta and
L. Rincón and
C. Mendoza CATIVIC: Parametric quantum chemistry
package for catalytic reactions: I . . . 321--332
Amar Saal and
Ourida Ouamerali Vibrational and electronic contributions
to the polarizability and first
hyperpolarizability of monosubstituted
acetylene: Theoretical study . . . . . . 333--342
Nurbosyn U. Zhanpeisov and
Kazuhiko Mizuno and
Masakazu Anpo and
Jerzy Leszczynski C$_1$ C$_2$ bond cleavage in
vinylidenecyclopropanes: Theoretical
density functional theory study . . . . 343--348
Nurbosyn U. Zhanpeisov and
Yukiya Kanazawa and
Hiromi Yamashita and
Masakazu Anpo Intrinsic band gap shift in Ti
silicalites modified by V ion
implantation: Ab initio and density
functional theory study . . . . . . . . 349--354
Piotr M. Dro\.zd\.zewski and
Ewa Kordon and
Szczepan Roszak Studies of metal isotope and deuteration
effects in vibrational spectra of
palladium(II) complex with histamine . . 355--364
Hua Xu and
J. S. J. Van Deventer and
Szczepan Roszak and
Jerzy Leszczynski Ab initio study of dissolution reactions
of five-membered aluminosilicate
framework rings . . . . . . . . . . . . 365--373
Ming-Ju Huang Ab initio studies of tamoxifen and
related compounds . . . . . . . . . . . 374--379
Leticia Feria and
Carlos Gonzalez and
Miguel Castro Theoretical study of the energetic and
possible intermediates of the
CH$_3$CH$_2$O$_2$ self-reaction . . . . 380--393
Ping Jin and
Jane S. Murray and
Peter Politzer Local ionization energy and local
polarizability . . . . . . . . . . . . . 394--401
E. A. Salter and
A. Wierzbicki and
G. Sperl and
W. J. Thompson Homology models of the catalytic sites
of phosphodiesterase 5A and 10A and
molecular docking of selective apoptotic
antineoplastic drugs (SAANDs) . . . . . 402--410
Steven R. Davis and
Changyong Qin and
Zhendong Zhao MCSCF study of the thermal isomerization
of tricyclo[2.1.0.0$^{2, 5}$] pentane to
1,3-cyclopentadiene . . . . . . . . . . 411--415
Chuanyun Xiao and
Jessica Blundell and
Frank Hagelberg and
William A. Lester, Jr. Silicon clusters doped with an yttrium
metal atom impurity . . . . . . . . . . 416--425
Ming-Ju Huang Theoretical study of the hydrophobic
character of the dimerization of
dexanabinol . . . . . . . . . . . . . . 426--431
Changyong Qin and
Steven R. Davis Conformational conversion of the boat
and chair structures of
bicyclo[3.2.0]hept-6-ene . . . . . . . . 432--435
Ilya Yanov and
Jerzy Leszczynski Electron transport throughout the DNA
base pair . . . . . . . . . . . . . . . 436--442
Fillmore Freeman and
Chansa Cha Computational study of the
conformational interconversion of
5,5-dimethyl-1,2,3-trithiacyclohexane
(5,5-dimethyl-1,2,3-trithiane) . . . . . 443--455
Nobuhiko Kato and
Hidemi Nagao and
Kiyoshi Nishikawa and
Kazume Nishidate and
Kazunaka Endo Possibility of superconductivity in
intercalation compound related to
MgB$_2$ . . . . . . . . . . . . . . . . 457--462
R. Takeda and
S. Yamanaka and
K. Yamaguchi Approximate on-top pair density into
one-body functions for CAS-DFT . . . . . 463--473
A. V. Luzanov and
O. V. Prezhdo Weyl representation of the permutation
operators and exchange interaction . . . 474--482
Carlos Quintanar and
Reyna Caballero and
Andreas M. Köster Long-range interactions in embedded
ionic cluster calculations . . . . . . . 483--491
S. Mukhopadhyay and
K. Bhattacharyya Error in an approximate wave function
and an error minimization scheme . . . . 492--500
Y. Wang and
R. Ahuja and
B. Johansson Mean-field potential approach to the
quasiharmonic theory of solids . . . . . 501--506
A. A. Kiselyov Semiclassic approach within the He atom
sphere model . . . . . . . . . . . . . . 507--511
Lawrence J. Dunne and
John N. Murrell Simple wavefunctions for dipositronium
and the relationship between this
species and the hydrogen molecule . . . 512--517
Antonio Lagan\`a Introduction . . . . . . . . . . . . . . 519--519
Anonymous List of participants . . . . . . . . . . 520--529
R. Trobec and
M. \vSterk and
M. Praprotnik and
D. Jane\vzi\vc Parallel programming library for
molecular dynamics simulations . . . . . 530--536
Matthew P. Hodges and
Elena Bichoutskaia and
Akyl S. Tulegenov and
Richard J. Wheatley Extrapolation methods and scaled
perturbation theory for determining
intermolecular potential energy surfaces 537--546
N. Faginas Lago and
A. Lagan\`a and
A. Riganelli Quantum vs. semiclassic initial value
representation probabilities for
nonreactive systems . . . . . . . . . . 547--553
Franci Merzel Molecular electronic structure problem
solved by numerical one-electron Green's
functions . . . . . . . . . . . . . . . 554--561
Dimitris Skouteris and
Antonio Lagan\`a and
Gabriella Capecchi and
Hans-Joachim Werner Wave packet calculations for the Cl +
H$_2$ reaction . . . . . . . . . . . . . 562--567
V. Van Speybroeck and
K. Hemelsoet and
M. Waroquier and
G. B. Marin Reactivity and aromaticity of
polyaromatics in radical cyclization
reactions . . . . . . . . . . . . . . . 568--576
Mark E. Casida and
Tomasz A. Weso\lowski Generalization of the Kohn--Sham
equations with constrained electron
density formalism and its time-dependent
response theory formulation . . . . . . 577--588
Eugeniy K. Dolgov and
Vadim A. Bataev and
Vladimir I. Pupyshev and
Igor A. Godunov Ab initio description of the structure
and dynamics of the nitrosomethane
molecule in the first excited singlet
and triplet electronic states . . . . . 589--597
Stefano Evangelisti Possibility of a pressure-induced 2N$_2$
$ \rightarrow $ N$_4$ reaction . . . . . 598--606
Kim Bolton Semiempirical QM/MM method for studying
HCl adsorption on ice . . . . . . . . . 607--614
Pilar Redondo and
Carmen Barrientos and
Antonio Largo Theoretical study of the structures and
stabilities of AlC$_n$, AlC, and AlC $
(n = 1 {\rm - -}7)$ monocyclic clusters 615--626
O. Tapia Generalized electronic diabatic scheme:
Diagonalizing the electronic Hamiltonian
for artificial molecular systems. How do
molecular meccanos move? . . . . . . . . 637--650
M. Kohout A measure of electron localizability . . 651--658
Weiying Zheng and
Lung-An Ying Finite-element calculations for the
helium atom . . . . . . . . . . . . . . 659--669
Henk Fidder and
O. Tapia The quantum measurement problem . . . . 670--678
Lioudmila Fomina and
Abraham Reyes and
Patricia Guadarrama and
Serguei Fomine Oniom (MP2:PM3) study of C$_{60}$--water
complex . . . . . . . . . . . . . . . . 679--687
J. Pitarch-Ruiz and
S. Evangelisti and
D. Maynau Localized molecular orbitals for excited
states of polyenals, polyendials, and
polyenones . . . . . . . . . . . . . . . 688--699
Y. Wang and
R. Ahuja and
B. Johansson Erratum: Mean-field potential approach
to the quasiharmonic theory of solids 700--700
Vikas and
B. M. Deb Ground-state electronic energies and
densities of atomic systems in strong
magnetic fields through a time-dependent
hydrodynamical equation . . . . . . . . 701--712
Vladimir A. Basiuk and
Kensei Kobayashi Formation of interstellar vinyl alcohol
via simple radical processes:
Theoretical study . . . . . . . . . . . 713--718
Guanghui Yang and
Qingtian Meng and
Xin Zhang and
Keli Han Theoretical study on the formation
mechanism of iso-CH$_2$I-Cl . . . . . . 719--724
Yishan Chen and
Song Ye Photochemical reaction mechanism of
cyclobutanone: CASSCF study . . . . . . 725--735
Jyh Shing Lin and
Lien-Feng Lee Density functional study of XH$_4$ (X
$=$ Si and Ge) reactivity upon
dissociative adsorption onto the Si(100)
surface . . . . . . . . . . . . . . . . 736--746
E. Nikitina and
V. Sulimov and
V. Zayets and
N. Zaitseva Semiempirical calculations of binding
enthalpy for protein--ligand complexes 747--763
Shigeru Arimoto and
Mark Spivakovsky and
Hiromu Ohno and
Peter Zizler and
Rob A. Zuidwijk and
Keith F. Taylor and
Tokio Yamabe and
Paul G. Mezey Structural analysis of certain linear
operators representing chemical network
systems via the existence and uniqueness
theorems of spectral resolution VII . . 765--775
Diego R. Alcoba Unitarily invariant decomposition of
arbitrary Hermitian matrices of physical
interest . . . . . . . . . . . . . . . . 776--783
S. Olszewski Combinatorical analysis of the
Rayleigh--Schrödinger perturbation theory
based on a circular scale of time . . . 784--801
Siwei Bi and
Chengbu Liu Theoretical study of magnetic coupling
interaction in terephthalato-bridged
Ni(II) binuclear systems . . . . . . . . 802--807
Henk Buck Critical evaluation of the bond order
concept with application to thermal
hydrogen shifts . . . . . . . . . . . . 808--814
J. F. Rivas-Silva and
A. Flores-Riveros and
J. S. Durand-Niconoff and
N. Aquino Ab initio analysis of some fluoride and
oxide structures doped with Pr and Yb 815--825
Mario Piris and
Alberto Martinez and
Peter Otto Natural orbital functional approach:
Calculation of dielectric properties in
molecules . . . . . . . . . . . . . . . 827--831
Jan Budzi\'nski Evaluation of two-center, three- and
four-electron integrals over Slater-type
orbitals in elliptical coordinates . . . 832--843
L. Chaos-Cador and
E. Ley-Koo Common generating functions of complete
harmonic oscillator wave functions and
transformation brackets in $D$
dimensions . . . . . . . . . . . . . . . 844--853
Ramón Martínez and
Felipe Brito and
Mary Lorena Araujo and
Fernando Ruette and
Aníbal Sierraalta Theoretical study of beryllium (II)
complexes using CATIVIC: New parametric
method . . . . . . . . . . . . . . . . . 854--864
Aiping Fu and
Dongmei Du and
Zhengyu Zhou Study of the formamide--methanol dimer
with ab initio and density functional
theory methods . . . . . . . . . . . . . 865--875
Zhen-Yi Jiang and
Xiao-Hong Xu and
Hai-Shun Wu and
Fu-Qiang Zhang and
Zhi-Hao Jin First principles study of the structure,
electronic state, and stability of
C$_m$N$_2$ clusters . . . . . . . . . . 876--882
M. Villa and
L. Bounaim and
N. Smeyers and
M. L. Senent and
A. Ezamarty and
Y. G. Smeyers Ab initio structural study of some
substituted ibuprofen derivatives as
possible anti-inflammatory agents . . . 883--888
Anders Lund Book Review . . . . . . . . . . . . . . 889--889
Yasuhito Ohta and
J. Maki and
Hidemi Nagao and
Kiyoshi Nishikawa Ionization process of the hydrogen atom
in intense laser fields:
Non--Born--Oppenheimer 1D model
calculations . . . . . . . . . . . . . . 891--895
B. Weiner and
J. V. Ortiz Construction of unique canonical
coefficients for antisymmeterized
geminal power states . . . . . . . . . . 896--907
Frank E. Harris Expansion(s) of $ r_{12}^{-2} $ . . . . 908--913
Aparna Saha and
Pranab Sarkar Tunneling through a fluctuating barrier
in the presence of a periodically
driving field . . . . . . . . . . . . . 914--921
Tatjana Alferova and
Nils Elander Role of resonances in building collision
cross-sections: Mittag-Leffler-based
study . . . . . . . . . . . . . . . . . 922--932
Li Ping Cheng and
Se Li and
Qian Shu Li Polynitrogen clusters containing
five-membered rings . . . . . . . . . . 933--943
Patricia M. A. Farias and
Ricardo L. Longo Quantum interference effects in the
Br$_2$ electronic predissociation:
Dependence upon the molecular properties 944--948
R. C. T. Ghiotto and
F. C. Lavarda and
F. J. B. Ferreira Antioxidant activity of flavonols . . . 949--952
Viraht Sahni On Ehrenfest's theorem . . . . . . . . . 953--960
Y. Wang and
R. Ahuja and
B. Johansson Model for phase coexistence in phase
transitions . . . . . . . . . . . . . . 961--965
Rados\law Szmytkowski and
Sebastian Bielski Variational principles for bound states
of Schrödinger and Dirac equations
allowing the use of discontinuous trial
functions . . . . . . . . . . . . . . . 966--976
Jichong Wei and
Shuping Zhuo and
Guanzhi Ju Rules of electron correlation energies
of van der Waals' complexes RgX (Rg =
Ar, Kr, X = F, Cl, Br) . . . . . . . . . 977--982
M. A. Mora and
Laura Galicia and
M. A. Mora-Ramirez Oxidative polymerization of 5
amino,1,10-phenanthroline: A theoretical
study . . . . . . . . . . . . . . . . . 983--991
Hong-Ze Gao and
Zhong-Min Su and
Chun-Sheng Qin and
Ri-Gen Mo and
Yu-He Kan Electronic structure and molecular
orbital study of the first excited state
of the high-efficiency blue OLED
material
bis(2-methyl-8-quinolinolato)aluminum(III) hydroxide complex from ab initio and TD-B3LYP 992--1001
Robert Ponec and
David L. Cooper Generalized population analysis of
three-center two-electron bonding . . . 1002--1011
L. M. Diaz-Rivera Book review . . . . . . . . . . . . . . 1012--1013
Micha\l L. Chodkiewicz and
Siân T. Howard and
Krzysztof Wo\'zniak Toward a compact description of
molecular electron densities . . . . . . 1--10
A. I. Panin New realizations of electronic
configuration interaction spaces . . . . 11--25
Ramon Carbó-Dorca Discussion on the variable
Wolfsberg--Helmholtz parameter, a new
simplified Löwdin transformation and the
characteristic structure of the
transformed EHT Hamiltonian matrices . . 26--32
Ji-Feng Liu and
Xiang-Yuan Li and
Quan Zhu Ab initio study of hydrogen bonding
interaction and photoinduced electron
transfer between
4-nitroquinoline-1-oxide and tryptophan 33--43
Zeynel Yalçin Bound state calculations for some
three-body electronic and muonic atomic
systems with Fues--Kratzer-type
potential . . . . . . . . . . . . . . . 44--50
Liling Zhang and
Wei Wu and
Yirong Mo and
Qianer Zhang Applications of graphic method to
C$_{20}$, C$_{60}$, and achiral
single-wall nanotubes . . . . . . . . . 51--58
Erkki Brändas A tribute to Ilya Prigogine (1917--2003) 59--59
Ioannis Antoniou Farewell to Ilya Prigogine . . . . . . . 60--61
I. Antoniou and
A. Goldbeter and
R. Lefever Complexity: Microscopic and macroscopic
aspects: Workshop in Honor of Ilya
Prigogine on the occasion of his 85th
birthday . . . . . . . . . . . . . . . . 62--64
Anonymous Workshop at the Fondation des Treilles,
8--14 July 2002 list of participants . . 65--67
Ioannis Antoniou and
Albert Goldbeter and
René Lefever Foreword . . . . . . . . . . . . . . . . 68--68
E. Karpov and
G. Ordonez and
T. Petrosky and
I. Prigogine Microscopic entropy . . . . . . . . . . 69--77
Erkki J. Brändas Quantum concepts and complex systems . . 78--86
Gonzalo Ordonez and
Sungyun Kim Dressed-particle formulation of Brownian
motion . . . . . . . . . . . . . . . . . 87--102
T. Petrosky Stochastic Maxwell--Lorentz equation in
radiation damping . . . . . . . . . . . 103--111
M. de Haan and
C. D. George Dissipative extension of quantum
mechanics . . . . . . . . . . . . . . . 112--117
Yves Pomeau Equilibrium and nonequilibrium theory of
dilute Bose gases . . . . . . . . . . . 118--124
R. Balescu and
M. Vlad and
F. Spineanu and
J. Misguich Anomalous transport in plasmas . . . . . 125--130
Dean J. Driebe and
Hiroshi H. Hasegawa Ensemble dynamics of chaos . . . . . . . 131--137
Hiroshi H. Hasegawa and
Chun-Biu Li and
Yoshikazu Ohtaki Thermodynamics of a system with
long-time correlations . . . . . . . . . 138--144
M. Courbage and
B. Kami\'nski Space--time intrinsic randomness of
dynamical systems and statistical
mechanics . . . . . . . . . . . . . . . 145--149
I. Antoniou and
Th. Christidis and
K. Gustafson Probability from chaos . . . . . . . . . 150--159
S. Tasaki and
A. Tokuse and
P. Facchi and
S. Pascazio Control of decoherence: Dynamical
decoupling versus quantum Zeno effect: A
case study for trapped ions . . . . . . 160--172
G. B. Akguc and
L. E. Reichl Dynamic tunneling and scattering
resonances . . . . . . . . . . . . . . . 173--182
V. V. Belyi Fluctuation--dissipation--dispersion
relations for a time and space nonlocal
plasma . . . . . . . . . . . . . . . . . 183--190
Giorgio Sonnino Thermodynamic field theory with
applications . . . . . . . . . . . . . . 191--221
Dilip K. Kondepudi Spontaneous generation and propagation
of chiral asymmetry . . . . . . . . . . 222--227
Didier Gonze and
José Halloy and
Albert Goldbeter Stochastic models for circadian
oscillations: Emergence of a biological
rhythm . . . . . . . . . . . . . . . . . 228--238
P. Borckmans and
K. Benyaich and
G. Dewel Spatial bistability: A chemical
idiosyncrasy? . . . . . . . . . . . . . 239--247
Daniel Walgraef Reaction--diffusion approach to
nanostructure formation and texture
evolution in adsorbed monoatomic layers 248--260
Olivier Lejeune and
Mustapha Tlidi and
René Lefever Vegetation spots and stripes:
Dissipative structures in arid
landscapes . . . . . . . . . . . . . . . 261--271
Manuel G. Velarde Solitons as dissipative structures . . . 272--280
Neng-Wu Zheng and
Tao Wang and
Dong-Xia Ma and
Tao Zhou and
Jing Fan Weakest bound electron potential model
theory . . . . . . . . . . . . . . . . . 281--290
Paul Caylor McKinney Two deltons: An inseparable Schrödinger
equation . . . . . . . . . . . . . . . . 291--298
Congjie Zhang and
Zexing Cao and
Haishun Wu and
Qianer Zhang Linear and nonlinear feature of
electronic excitation energy in carbon
chains HC$_{2 n + 1}$H and HC$_{2n}$H 299--308
Lai-Cai Li and
Ping Deng and
Ming-Hou Xu and
Ning-Bew Wong Theoretical study of reaction mechanism
for CH$_2$CHX (X $=$ H, F, Cl) with
ozone . . . . . . . . . . . . . . . . . 309--316
Ernest R. Davidson Bonding in FHF$^-$, (HF)$_2$, and FHF 317--324
Ying Kan and
Guo-Shi Wu and
Li-Duo Wang and
Yong Qiu DFT study of bridge atom dependence of
absorption and emitting wavelength of
tridentate ligand chelates of aluminum 325--334
Evangelos Drougas and
Agnie M. Kosmas Quantum mechanical studies of isomeric
and conformeric structures of
methyl-chloro-peroxide . . . . . . . . . 335--341
Jesus M. Ugalde and
Leif A. Eriksson Introduction . . . . . . . . . . . . . . 343--343
Anonymous List of participants . . . . . . . . . . 344--346
T. Marino and
M. Toscano and
N. Russo and
A. Grand Gas-phase interaction between DNA and
RNA bases and copper (II) ion: A density
functional study . . . . . . . . . . . . 347--354
Antonio Largo and
Pilar Redondo and
Carmen Barrientos Theoretical study of possible
ion-molecule reactions leading to
precursors of glycine in the
interstellar medium . . . . . . . . . . 355--360
J. Poater and
M. Duran and
M. Sol\`a Analysis of electronic delocalization in
buckminsterfullerene (C$_{60}$) . . . . 361--366
Xavier Prat-Resina and
Josep Maria Bofill and
\`Angels González-Lafont and
José M. Lluch Geometry optimization and transition
state search in enzymes: Different
options in the microiterative method . . 367--377
Martina Schechner and
Annick P. Dejaegere and
Roland H. Stote Effects of loop conformation on pKa and
ligand binding in DNA gyrase B . . . . . 378--387
Timothy J. Giese and
Darrin M. York High-level ab initio methods for
calculation of potential energy surfaces
of van der Waals complexes . . . . . . . 388--408
Jose M. Mercero and
Jon M. Matxain and
Elixabete Rezabal and
Xabier Lopez and
Jesus M. Ugalde The first solvation shell of aluminum
(III) and magnesium (II) cations in a
protein model environment . . . . . . . 409--424
Anonymous Publisher's note: Sir John A. Pople
(October 31, 1925--March 15, 2004) . . . v--v
T. Cusati and
J. L. Paz and
A. J. Hernández Effects of the dipole moments behavior
on a vibronic coupling model for the
four-wave mixing signal . . . . . . . . 425--433
Panchanan Puzari and
Satrajit Adhikari Semi-classical formulation of
time-dependent discrete variable
representation method . . . . . . . . . 434--446
S. Midda and
A. K. Das Spectroscopic constants and molecular
properties of CN$^-$, SiH$^-$, PO$^-$,
SO$^-$, SF$^-$, and SiS$^-$: Density
functional study . . . . . . . . . . . . 447--455
P. Karafiloglou and
G. Surpateanu Three-electron two-center bonding in
cycloimmonium ylides . . . . . . . . . . 456--464
Joshua J. Blavins and
David L. Cooper and
Peter B. Karadakov Spin-coupled study of addition reactions
of singlet dihalocarbenes with ethene 465--472
Daniel Norberg and
Per-Erik Larsson and
Xi-Cheng Dong and
Nessima Salhi-Benachenhou and
Sten Lunell Bicyclopropylidene radical cation: A
rehybridization ring opening to
tetramethyleneethane . . . . . . . . . . 473--483
Jun Fang Zhao and
Qian Shu Li A kinetic stability study of MN$_5$$^+$
(M $=$ Be, Mg, Ca, Sr, and Ba) . . . . . 485--494
Neng Wu Zheng and
Tao Wang Calculation of excited-state ionization
potential for boron-like sequence . . . 495--501
S. El-Taher and
Adel A. El-Azhary Theoretical investigation of the
structures and properties of
fluoromethyl peroxyl radicals . . . . . 502--514
Ziyan Zhou and
Xiumei Pan and
Xue Wu and
Zhongmin Su and
Yuhe Kan and
Yuzhong Xie Density functional theory study on
isomerization reactions of pyridazine
derivatives bearing
N,N-dialkylaminoethyl group . . . . . . 515--521
J. Ladik and
F. Bogar and
B. Penke Comparison of HF, HF + MP2, LDA, BLYP,
and B3LYP band structures of the
homopolypeptides . . . . . . . . . . . . 522--527
H.-P. Loock and
S. Manzhos Book review . . . . . . . . . . . . . . 528--529
Dongmei Du and
Aiping Fu and
Zhengyu Zhou Density functional theory study of
formamide--formamidic acid
tautomerization . . . . . . . . . . . . 1--10
Catarina Nabais and
Rui P. S. Fartaria and
Fernando M. S. Silva Fernandes and
Luísa M. Abrantes Prediction of reactive sites for the
electropolymerization of
$p$-benzenesulfonic acid derivatives: Ab
initio and experimental study . . . . . 11--27
P. Kolandaivel and
Michaela Knapp-Mohammady and
Sandor Suhai Studies on structure and conformational
stability of free canonical 2$^\prime
$-deoxyribonucleosides: Approximate
SCC-DFTB and LMP2 methods . . . . . . . 28--38
E. M. Fernández and
M. B. Torres and
L. C. Balbás Trends in the bonding of the first-row
transition metal compounds: V(001)
surface, TM-oxide and nitride molecules,
and Au$_n$Ti $ (2 \leq n \leq 7)$
clusters . . . . . . . . . . . . . . . . 39--46
F. Bogar and
J. Ladik Correlation corrected band structures of
homopolypeptides v. B3LYP band
structures of 19 homopolypeptides . . . 47--52
Pierre Mignon and
Stefan Loverix and
Jan Steyaert and
Paul Geerlings Functional assessment of ``in vivo'' and
``in silico'' mutations in the guanine
binding site of RNase T$_1$: A DFT study 53--58
Erkki J. Brändas Book Review . . . . . . . . . . . . . . 59--59
Birgit Schiòtt Possible involvement of collective
domain movement in the catalytic
reaction of soluble epoxide hydrolase 61--69
J. E. Pérez and
J. C. Cesco and
O. E. Taurian and
F. S. Ortiz and
A. E. Rosso and
C. C. Denner and
G. O. Giubergia A new algorithm to evaluate bielectronic
integrals with $ 1 s $ Slater-type
orbitals obtained by the integral
transforms . . . . . . . . . . . . . . . 70--79
Bo-Yin Yang and
Yeong-Nan Yeh Wiener polynomials of some chemically
interesting graphs . . . . . . . . . . . 80--91
Vladimir A. Basiuk and
Kensei Kobayashi DFT study of HCN and N C C N reactions
with hydrogen species . . . . . . . . . 91--101
Ewald Pauwels and
Veronique Van Speybroeck and
Gauthier Vanhaelewyn and
Freddy Callens and
Michel Waroquier DFT-EPR study of radiation-induced
radicals in $ \alpha $-D-glucose . . . . 102--108
Rudolf Friedemann and
Kai Tittmann and
Ralph Golbik and
Gerhard Hübner DFT studies on key intermediates in
thiamin catalysis . . . . . . . . . . . 109--114
Erkki J. Brändas Book review . . . . . . . . . . . . . . 115--116
F. P. Temme Erratum: SU(3)$ \times {\cal S}_{20} $
algebras for uniform spin-1 ensembles on
[$^2$H$^{12}$C]$_{20}$, or
[$^{14}$N]$_{20}$, dodecahedrane-type
lattices and analogous isotopomeric
[M$_{20} $$ ^12$C$ _40$] met - carb
subensembles : M - based cardinalities
and completeness of ${\cal S}_{20}$
spin irreps, via hierarchical ${\cal
C}^{\lambda \vdash(n = 20)\colon(M)}$
designs of polyhedral combinatorics''
International Journal of Quantum
Chemistry Volume 87, Number 4, 2002,
pages 171 - - 180 . . . . . . . . . . . 117--117
Bholanath Mandal and
Manas Banerjee and
Asok K. Mukherjee Cardinalities of reciprocal graphs . . . 119--126
Mitsuru Yamada Trial introduction of a complex
potential function for perturbation that
causes quantum mechanical transition in
a one-dimensional harmonic oscillator 127--141
D. Sasireka and
E. Palaniyandi and
K. Iyakutti Study of local lattice relaxation of
substitutional impurities in silicon and
germanium . . . . . . . . . . . . . . . 142--152
Ludwik Komorowski and
Piotr Ordon Anharmonicity of a molecular oscillator 153--160
Giuliano Alagona and
Caterina Ghio and
Peter I. Nagy Theoretical studies on the effects of
methods and parameterization on the
calculated free energy of hydration for
small molecules . . . . . . . . . . . . 161--178
Jean Maruani and
Roland Lefebvre and
Erkki Brandas Preface . . . . . . . . . . . . . . . . 179--180
Peter Otto Dedication . . . . . . . . . . . . . . . 181--182
Jean Maruani Obituary: Ilya Prigogine (1917--2003) 183--184
Gerardo Delgado--Barrio Obituary: Yves G. Smeyers (1931--2003) 185--186
Grzegorz Chalasinski and
Bogumil Jeziorski and
Jacek Komasa and
Jerzy Konarski Obituary: Jacek Rychlewski (1947--2003) 187--188
Anonymous List of participants . . . . . . . . . . 189--197
Harry M. Quiney and
Ian P. Grant Conventional and unconventional
techniques in quantum chemistry . . . . 198--209
Yuriy G. Khait and
Jie Song and
Mark R. Hoffmann Macroconfigurations in molecular
electronic structure theory . . . . . . 210--220
Lilian Berlu and
Hassan Safouhi and
Philip Hoggan Fast and accurate evaluation of
three-center, two-electron Coulomb,
hybrid, and three-center nuclear
attraction integrals over Slater-type
orbitals using the S D transformation 221--235
V. N. Glushkov Alternative techniques in open-shell SCF
theory . . . . . . . . . . . . . . . . . 236--246
F. J. Gálvez and
E. Buendía and
A. Sarsa Momentum space properties for the atoms
helium to neon from energy-optimized
explicitly correlated wave functions . . 247--255
Á. Nagy Theories for individual excited states 256--264
Ya. I. Delchev and
A. I. Kuleff and
Tz. Mineva and
F. Zahariev and
J. Maruani Strutinsky's shell-correction method in
the extended Kohn--Sham scheme for the
investigation of binding energies of
atoms and cations in the ground state 265--276
K. Jankowski and
K. Nowakowski and
R. S\lupski and
J. R. Flores Application of accurate MP2 energies for
closed-shell atoms in examinations of
density functionals for 3d$^{10}$
electron ions . . . . . . . . . . . . . 277--287
Ignacio Porras and
Andrés Moya Approximate atomic calculations and
stability of negative ions with a
modified Thomas--Fermi--Dirac model . . 288--296
Eduardo V. Ludeña and
Daniel Gómez and
Valentin Karasiev and
Pedro Nieto Exact analytic total energy functional
for Hooke's atom generated by
local-scaling transformations . . . . . 297--307
R. L. Pavlov and
P. P. Raychev and
V. P. Garistov and
M. Dimitrova-Ivanovich and
J. Maruani Nuclear moments and electron density
matrices in atoms . . . . . . . . . . . 308--316
André Gustavo Horta Barbosa and
Marco Antonio Chaer Nascimento Ground state of the beryllium atom:
Reinvestigation based on a proper
independent particle model . . . . . . . 317--324
Milo\vs Kalhous and
L. Skála and
J. Zamastil and
J. \vCí\vzek New version of the Rayleigh--Schrödinger
perturbation theory: Examples . . . . . 325--335
Hujun Shen and
Harris J. Silverstone JWKB method as an exact technique . . . 336--352
José M. Amero and
Gabriel J. Vázquez New bound electronic states of NH$^+$ 353--372
O. Tapia Molecular quantum theory: Separable
electronuclear wave functions and
vibronic states---A generalized diabatic
approach . . . . . . . . . . . . . . . . 373--384
A. J. C. Varandas and
Z. R. Xu Geometric phase effect at $N$-fold
electronic degeneracies in Jahn--Teller
systems . . . . . . . . . . . . . . . . 385--392
Ayaz Bakasov and
Robert Berger and
Tae-Kyu Ha and
Martin Quack Ab initio calculation of
parity-violating potential energy
hypersurfaces of chiral molecules . . . 393--407
V. Bona\vci\'c-Koutecký and
R. Mitri\'c and
M. Hartmann and
J. Pittner Theoretical approach for simulation of
femtosecond spectra: New strategies for
optimal control of complex systems . . . 408--420
M. Nakano and
K. Yamaguchi Quantum-phase dynamics of molecular
systems interacting with a two-mode
squeezed vacuum field: Detuning effects 421--430
André D. Bandrauk and
Huizhong Lu Harmonic generation by molecules in
intense laser and magnetic fields:
Orientation effects . . . . . . . . . . 431--438
Stephen Hervé and
Frédéric Le Quéré and
Roberto Marquardt Effect of rotations on the generation of
coherent internal molecular motion . . . 439--451
M. E. Sukharev and
E. Charron and
A. Suzor-Weiner and
M. V. Fedorov Calculations of photodissociation in
intense laser fields: Validity of the
adiabatic elimination of the continuum 452--459
I. Urdaneta and
A. Keller and
O. Atabek and
V. Mujica Laser-assisted conductance of molecular
wires: Two-photon contributions . . . . 460--466
T. Ya. Karagodova and
A. V. Kuptsova Nonlinear resonant magneto-optical
effects in alkaline metal vapors in the
strong bichromatic laser radiation field 467--474
Tamara Ya. Karagodova The influence of orientation and
strength of external magnetic field on
the time dependences of populations of
atomic levels for Lamda systems . . . . 475--483
A. Palma and
L. Sandoval and
M. Martin and
R. Lefebvre Second quantization and Floquet
quasienergies of the parabolic barrier 484--487
Takugo Ishii and
Kazuyoshi Ogasawara and
Hirohiko Adachi and
Philipp Burmester and
Günter Huber First-principles analysis for the
optical absorption spectra of metal ions
in solids . . . . . . . . . . . . . . . 488--494
M. Ben El Hadj Rhouma and
H. Berriche and
Z. Ben Lakhdar and
F. Spiegelman One-electron pseudopotential
calculations of electronic properties of
NaAr$_n$: Low-energy isomers and
absorption spectra . . . . . . . . . . . 495--501
E. Olalla and
I. Martín Theoretical study of the valence and
K-shell spectra of atmospherically
relevant CO$_2$ . . . . . . . . . . . . 502--510
A. M. Velasco and
E. Bustos and
I. Martín and
C. Lavín Extension of the molecular quantum
defect orbital methodology to the
calculation of intensities and lifetimes
for vibronic transitions within
electronic Rydberg series of NO . . . . 511--521
D. M. Wood and
P. Hochmann and
L. Klasinc and
S. P. McGlynn Vibronic intensities in diatomic
molecules . . . . . . . . . . . . . . . 522--532
Wolfgang Förner Theoretical vibrational spectra of
organic ring compounds compared to
experiment . . . . . . . . . . . . . . . 533--555
Xiao-Gang Wang and
Tucker Carrington, Jr. Using simply contracted basis functions
with the Lanczos algorithm to calculate
vibrational spectra . . . . . . . . . . 556--566
Jean Maruani and
Roland Lefebvre and
Erkki Brandas Preface . . . . . . . . . . . . . . . . 567--568
S. F. C. O'Rourke and
D. M. McSherry and
D. S. F. Crothers Magnetically quantized continuum
distorted-wave theory in atomic and
molecular collisions . . . . . . . . . . 569--576
Dimitris Skouteris and
Antonio Lagan\`a and
Gabriella Capecchi and
Hans-Joachim Werner Rotational and alignment effects in a
wave packet calculation for the Cl +
H$_2$ reaction . . . . . . . . . . . . . 577--584
A. Bende and
Á. Vibók and
G. J. Halász and
S. Suhai Ab initio study of the ammonia--ammonia
dimer: BSSE-free structures and
intermolecular harmonic vibrational
frequencies . . . . . . . . . . . . . . 585--593
Á. Vibók and
G. Halász and
A. M. Mebel and
S. Hu and
M. Baer Analytic--numerical approach to
calculate electronic nonadiabatic
coupling terms: Study of the C$_2$H
molecule and the H$_2$ + H system . . . 594--604
L. Feria and
C. Gonzalez and
M. Castro Ab initio study of the CH$_3$O$_2$
self-reaction in gas phase: Elucidation
of the CH$_3$O$_2$CH$_3$O$_2$ $
\rightarrow $ 2CH$_3$OO$_2$ pathway . . 605--615
Estela Carmona-Novillo and
Fernando Pirani and
Vincenzo Aquilanti Quantum dynamics of clusters on
experimental potential energy surfaces:
Triplet and quintet O$_2$-O$_2$ surfaces
and dimers of para-N$_2$ with ortho ---
and para-N$_2$ and with O$_2$ . . . . . 616--627
Y. S. Tergiman and
M. C. Bacchus-Montabonel Double-electron capture processes in
charge transfer reactions . . . . . . . 628--633
Zden\uek Slanina and
Filip Uhlík and
Ludwik Adamowicz and
Shyi-Long Lee Computations of the catalytic effects in
the Stone--Wales fullerene
isomerizations: N and CN agents . . . . 634--639
Z. Slanina and
X. Zhao and
F. Uhlík and
S.-L. Lee and
L. Adamowicz Computing enthalpy--entropy interplay
for isomeric fullerenes . . . . . . . . 640--653
Alessandro Fortunelli and
Ana Mar\`\ia Velasco Tight-binding parameterization of
transition and noble metal clusters . . 654--666
I. Minkov and
A. Tadjer Magnetic interactions in nonalternant
mixed molecular radical crystals and
mixed ion radical crystals . . . . . . . 667--676
N. Capron and
G. Boureau Density functional theory study of point
defects in the Si SiO$_2$ system and in
substoichiometric titanium dioxide
TiO$_{2 - x}$ . . . . . . . . . . . . . 677--684
S. Y. Liem and
P. L. A. Popelier and
M. Leslie Simulation of liquid water using a
high-rank quantum topological
electrostatic potential . . . . . . . . 685--694
Alexey A. Sokol and
Stefan T. Bromley and
Samuel A. French and
C. Richard A. Catlow and
Paul Sherwood Hybrid QM/MM embedding approach for the
treatment of localized surface states in
ionic materials . . . . . . . . . . . . 695--712
Pietro Cortona and
Christophe Sapet The (100), (110), and (111) Cu surfaces
revisited by the semiempirical LCAO
method . . . . . . . . . . . . . . . . . 713--723
Ryszard Zieli\'nski and
Henryk Szymusiak Structure of stable double-ionic model
water clusters of quaternary
alkylammonium surfactants with some
monovalent counterions as derived by the
DFT method . . . . . . . . . . . . . . . 724--734
C. Ramseyer and
V. Pouthier and
J. Humbert and
C. Girardet Orientational ordering in physisorbed
molecular layers induced by surface
geometry and confinement . . . . . . . . 735--742
F. Remacle and
R. D. Levine Electronic and electrical response of
arrays of metallic quantum dots . . . . 743--751
Lihu Berman and
Uri Peskin Resonant tunneling probabilities for an
N-terminal junction by the flux
averaging method . . . . . . . . . . . . 752--757
D. F. Scofield and
T. C. Collins Quantum dynamical manifolds: Pair states
in high-temperature superconductivity 758--789
N. N. Lathiotakis and
M. A. L. Marques and
M. Lüders and
L. Fast and
E. K. U. Gross Density functional theory for
superconductors . . . . . . . . . . . . 790--797
Lawrence J. Dunne and
Erkki J. Brändas Two-fluid model of superconducting
condensates and spin gaps in $d$-wave
high T$_c$ cuprates from repulsive
electronic correlations . . . . . . . . 798--804
Ibério de Pinho Ribeiro Moreira and
Roberto Dovesi Periodic approach to the electronic
structure and magnetic coupling in
KCuF$_3$, K$_2$CuF$_4$, and
Sr$_2$CuO$_2$Cl$_2$ low-dimensional
magnetic systems . . . . . . . . . . . . 805--823
Hiroki Moriwake First-principles calculation of
formation energy of neutral point
defects in perovskite-type BaTiO$_3$ . . 824--827
Pietro Cortona Ab-initio study of the structural phase
transition of SrSe and SrTe under
pressure . . . . . . . . . . . . . . . . 828--832
A. Martinez and
F. Bogar and
P. Otto and
J. Ladik Effect of static electric field on the
HF band structure of a guanine stack . . 833--840
Leif A. Eriksson and
Eugene S. Kryachko and
Minh T. Nguyen Theoretical study of hydrogenation of
thiouracils and their base pairs with
adenine . . . . . . . . . . . . . . . . 841--853
T. Herges and
A. Schug and
W. Wenzel Exploration of the free-energy surface
of a three-helix peptide with stochastic
optimization methods . . . . . . . . . . 854--863
Tomasz Borowski and
Waldemar Szczepanik and
Maksymilian Chruszcz and
Ewa Broc\lawik First-principle calculations for the
active centers in vanadium-containing
chloroperoxidase and its functional
models: Geometrical and spectral
properties . . . . . . . . . . . . . . . 864--875
Josef Paldus and
Ji\vrí \vCí\vzek Preface: Proceedings of the Seventh
European Workshop on Quantum Systems in
Chemistry and Physics . . . . . . . . . 877--878
Anonymous List of participants . . . . . . . . . . 879--881
A. Ramesh Naidu and
Vipin Srivastava Löwdin's canonical orthogonalization:
Getting round the restriction of linear
independence . . . . . . . . . . . . . . 882--888
Alexander V. Glushkov and
Svetlana V. Malinovskaya and
Yulia G. Chernyakova and
Andrey A. Svinarenko Cooperative laser-electron-nuclear
processes: QED calculation of electron
satellites spectra for multi-charged ion
in laser field . . . . . . . . . . . . . 889--893
Svetoslav Rashev Determination of an improved set of
harmonic force constants for benzene . . 894--902
V. N. Glushkov and
S. Wilson Distributed Gaussian basis sets:
Variationally optimized s-type sets for
the open-shell systems HeH and BeH . . . 903--913
Xiangzhu Li and
Josef Paldus Size extensivity of a
general-model-space state-universal
coupled-cluster method . . . . . . . . . 914--924
S. Wilson Alternatives to multireference methods
for the molecular electronic structure
problem . . . . . . . . . . . . . . . . 925--935
Alexander V. Glushkov and
Sergey V. Ambrosov and
Anna V. Ignatenko and
Dmitry A. Korchevsky DC strong field Stark effect for
nonhydrogenic atoms: consistent quantum
mechanical approach . . . . . . . . . . 936--939
Gulzari L. Malli and
Martin Siegert and
David P. Turner Relativistic and electron correlation
effects for molecules of heavy elements:
Ab initio fully relativistic
coupled-cluster calculations for PbH$_4$ 940--949
H. M. Quiney and
V. N. Glushkov and
S. Wilson The Dirac equation in the algebraic
approximation. IX. Matrix
Dirac--Hartree--Fock calculations for
the HeH and BeH ground states using
distributed Gaussian basis sets . . . . 950--962
F. Torrens Nature of O$_2$, CO, and CN binding to
hemoprotein models . . . . . . . . . . . 963--971
Marcin Hoffmann and
Ilja V. Khavrutskii and
Djamaladdin G. Musaev and
Keiji Morokuma Protein effects on the O$_2$ binding to
the active site of the methane
monooxygenase: ONIOM studies . . . . . . 972--980
F. Torrens Erratum: Nature of O$_2$, CO, and CN
binding to hemoprotein models . . . . . 981--981
Alexey V. Sokolov New aspects of electrophylic aromatic
substitution mechanism: Computational
model of nitration reaction . . . . . . 1--12
D. A. Filippov and
I. S. Nikiforov Calculation of states of an ion Fe$^3$
in crystal FeBO$_3$ . . . . . . . . . . 13--15
S. K. Moayedi and
M. Solimannejad and
Abraham F. Jalbout Exact solutions for the
position-dependent effective mass
Schrödinger equation using the analogy
with a PT-symmetric invariant anharmonic
potential . . . . . . . . . . . . . . . 16--19
Walter Kohn and
Andreas Savin and
Carsten A. Ullrich Hohenberg--Kohn theory including spin
magnetism and magnetic fields . . . . . 20--21
C. S. Qi and
D. C. Feng and
Z. T. Cai ONIOM study of one-carbon unit transfer
from imidazolidine to dUMP analogue . . 22--27
M. Masamura Intermolecular interaction energies for
deprotonated complexes . . . . . . . . . 28--40
James Camparo Spatial partitioning of the molecular
wave function: Reexamination of the
bond-charge model of covalent binding 41--52
Max Mühlhäuser and
Jan Haubrich and
Sigrid D. Peyerimhoff The electronic spectrum of linear
HC$_9$H$^+$ . . . . . . . . . . . . . . 53--58
J. V. Ortiz Book review . . . . . . . . . . . . . . 59--59
Sam Trickey Book review . . . . . . . . . . . . . . 60--61
S. Wilson Book review . . . . . . . . . . . . . . 62--66
Philip E. Hoggan and
Charles A. Weatherford In memory of Herbert W. Jones
(1927--2002) . . . . . . . . . . . . . . 67--68
Telhat Özdo\ugan Fast and stable algorithm for analytical
evaluation of two-center overlap
integrals over Slater-type orbitals with
integer and noninteger principal quantum
numbers . . . . . . . . . . . . . . . . 69--79
Michael P. Barnett and
Joseph F. Capitani and
Joachim von zur Gathen and
Jürgen Gerhard Symbolic calculation in chemistry:
Selected examples . . . . . . . . . . . 80--104
Isaiah Shavitt Are exponential-type basis sets
preferable to Gaussians? . . . . . . . . 105--108
James D. Talman Overlap integrals for Dirac--Slater
orbitals . . . . . . . . . . . . . . . . 109--113
R. K. Nesbet Nonlocal potentials for short-range
electronic correlation in atoms,
molecules, and solids . . . . . . . . . 114--120
John Avery Many-center Coulomb Sturmians and
Shibuya--Wulfman integrals . . . . . . . 121--130
J. Fernández Rico and
R. López and
G. Ramírez and
I. Ema Electric field integrals for Slater-type
orbitals . . . . . . . . . . . . . . . . 131--141
Frank E. Harris Efficient evaluation of the molecular
auxiliary function B$_n$ by downward
recursion . . . . . . . . . . . . . . . 142--145
Danko Antolovic and
Harris J. Silverstone On the computation of (2-2) three-center
Slater-type orbital integrals of $ 1 /
r_{12} $ using Fourier-transform-based
analytical formulas . . . . . . . . . . 146--154
I. A. Howard and
N. H. March and
F. Bartha and
A. K. Ray and
M.-L. Zhang Density matrix force-balance equation
applied to He, Be, and Ne atoms and to
almost-spherical methane-like molecules 155--165
Peter M. W. Gill and
Nicholas A. Besley and
Darragh P. O'Neill Wigner intracule for the Kellner
helium-like ions . . . . . . . . . . . . 166--171
Hassan Safouhi Highly accurate numerical results for
three-center nuclear attraction and
two-electron Coulomb and exchange
integrals over Slater-type functions . . 172--183
M. Alfaz Uddin and
A. K. Basak and
B. C. Saha Electron-impact single ionization cross
sections of helium isoelectronic systems 184--198
J. L. Jain and
H. W. Jones and
C. A. Weatherford and
P. E. Hoggan Closed formulae for (1s|1s), Slater
two-center integrals, using the
three-center nuclear attraction integral
program in spherical coordinates . . . . 199--205
I. I. Guseinov Unified analytical treatment of
two-electron multicenter integrals of
central and noncentral interaction
potentials over Slater orbitals . . . . 206--207
Eddie Red and
Charles A. Weatherford Derivation of a general formula for the
Shibuya--Wulfman matrix . . . . . . . . 208--213
Philip E. Hoggan Choice of atomic orbitals to evaluate
sensitive properties of molecules: An
example of NMR chemical shifts . . . . . 214--220
J. Fernández Rico and
R. López and
I. Ema and
G. Ramírez Accuracy of the electrostatic theorem
for high-quality Slater and Gaussian
basis sets . . . . . . . . . . . . . . . 221--230
N. Sünel and
O. Özsoy Electronic band structure evolution as a
carbon sheet rolls up to a SWCNT and a
SWCNT closes to a torus, by using
extended SSH model . . . . . . . . . . . 231--235
Emin Öztekin Overlap integrals with respect to
quantum numbers over Slater-type
orbitals via the Fourier-transform
method . . . . . . . . . . . . . . . . . 236--243
Wuming Zhu and
S. B. Trickey Tests of perturbative DFT total energy
estimates implemented in a Gaussian
basis . . . . . . . . . . . . . . . . . 245--253
P. K. Chattaraj and
B. Maiti and
S. Sengupta Quantum analogue of the
Kolmogorov--Arnold--Moser transition in
different quantum anharmonic oscillators 254--276
Edoardo Apr\`a and
Emily A. Carter and
Alessandro Fortunelli Separability between valence and
conduction bands in transition metal
clusters . . . . . . . . . . . . . . . . 277--287
Ping Deng and
Lai-Cai Li and
An-Min Tian and
Ning-Bew Wong Quantum study on the electrocyclic
reactions of CH$_2$CHCHCHX (X $=$ H, F,
Cl) . . . . . . . . . . . . . . . . . . 288--292
Qi-Mu Surong and
Yongfang Zhao and
Xiaogong Jing and
Xinying Li and
Wenhui Su Analysis of electron correlation in
M$_2$Te (M $=$ Cu, Ag, Au) systems . . . 293--300
Qi Ying Xia and
He Ming Xiao and
Xue Hai Ju and
Xue Dong Gong Structures and properties of
(H$_2$GaN$_3$)$_n$ (n = 1--4) clusters:
A DFT study . . . . . . . . . . . . . . 301--308
Andrei L. Tchougreeff Introduction . . . . . . . . . . . . . . 309--310
S. G. Maximov and
L. S. Kuzmenkov and
J. L. Guardado Zavala Local equilibrium approach for Fermi
systems and quantum hydrodynamics . . . 311--323
S. G. Maximov and
L. S. Kuzmenkov and
J. L. Guardado Zavala Nonlinear oscillations in the molecular
dimer: Asymptotic solutions . . . . . . 324--335
M. G. Kozlov Precision calculations of atoms with few
valence electrons . . . . . . . . . . . 336--342
V. I. Baranovski and
D. V. Korolkov New model of the electronic structure of
the [Mo$_6$X$_8$ (CN)$_6$]$^{6-}$
clusters (X $=$ S, Se) based on the
study of electron density distribution
in the inner part of the Mo$_6$
polyhedron . . . . . . . . . . . . . . . 343--351
D. E. Usvyat and
R. A. Evarestov and
V. P. Smirnov Wannier functions and chemical bonding
in crystals with the perovskite-like
structure: SrTiO$_3$, BaTiO$_3$,
PbTi$_3$, and LaMnO$_3$ . . . . . . . . 352--359
Vladimir B. Kobychev and
Nadezhda M. Vitkovskaya and
Irina L. Zaytseva and
Boris A. Trofimov Pyrrole anion addition to carbon
disulfide: An ab initio study . . . . . 360--366
Vladimir B. Kobychev and
Nadezhda M. Vitkovskaya and
Boris A. Trofimov Theoretical study of the double bond
migration mechanism with participation
of hydroxide ion . . . . . . . . . . . . 367--374
Elena F. Sheka Odd electrons and covalent bonding in
fullerenes . . . . . . . . . . . . . . . 375--387
Elena F. Sheka Intermolecular interaction in
C$_{60}$-based electron donor--acceptor
complexes . . . . . . . . . . . . . . . 388--406
M. Fleisher and
V. Stonkus and
L. Leite and
E. Lukevics Investigation of the 1,4-butanediol
dehydrogenation over SiO$_2$ using AM1
method . . . . . . . . . . . . . . . . . 407--411
Alexey N. Volkov and
Alexey Y. Timoshkin and
Andrew V. Suvorov On the importance of dimeric forms of Al
and Ga trichlorides in the electrophilic
aromatic substitution reactions: An ab
initio study . . . . . . . . . . . . . . 412--418
E. I. Davydova and
T. N. Sevastianova and
A. Y. Timoshkin and
A. V. Suvorov and
G. Frenking Chelate effect: The importance of
reorganization energy . . . . . . . . . 419--425
Vladimir V. Krasilnikov and
Serge E. Savotchenko Formation of new types of inhomogeneous
spatial structures in the chemical
reaction in imperfect systems . . . . . 426--434
A. Yu. Zakharov and
M. A. Zakharov and
O. V. Loginova Connection between generalized lattice
model of multicomponent systems and
Ginzburg--Landau theory . . . . . . . . 435--441
A. Yu Zakharov Ensembles in classical statistical
mechanics and their unification via
nonlinear field theory . . . . . . . . . 442--447
V. P. Smirnov and
B. S. Razbirin and
A. N. Starukhin and
A. V. Chugreev and
Yu. S. Grushko and
S. Kolesnik and
B. P. Konstantinov C$_{60}$Cl$_{24}$ molecule in
crystalline toluene matrix . . . . . . . 448--451
R. A. Evarestov and
A. V. Bandura HF and DFT calculations of MgO surface
energy and electrostatic potential using
two- and three-periodic models . . . . . 452--459
Yu. V. Novakovskaya and
D. S. Bezrukov and
N. F. Stepanov Nitrite ion formation: Nonempirical
simulation in terms of cluster model . . 460--468
Victor P. Vysotsky and
George E. Salnikov and
Lyudmila N. Shchegoleva Potential energy surfaces of fluorinated
benzene radical cations . . . . . . . . 469--476
I. G. Ryabinkin and
Yu. V. Novakovskaya and
N. F. Stepanov Photoexcited O$_3$ (H$_2$O)$_n$ cluster
decay: Nonempirical simulation of model
systems . . . . . . . . . . . . . . . . 477--488
G. M. Zhidomirov and
A. A. Shubin and
V. B. Kazansky and
R. A. Van Santen Possible molecular structure of promoted
Lewis acidity sites in ZnZSM-5 . . . . . 489--494
P. Ziesche and
F. Tasnádi Methods for electronic-structure
calculations: Overview from a
reduced-density-matrix point of view . . 495--508
Eugeniy K. Dolgov and
Vadim A. Bataev and
Vladimir I. Pupyshev and
Igor A. Godunov Structure and vibrations of the CF$_3$NO
molecule in the ground and lowest
excited electronic states: A test of ab
initio methods . . . . . . . . . . . . . 509--518
V. G. Yarzhemsky and
V. I. Nefedov Group theoretical description of
two-electron wave functions in systems
with subgroups of symmetry . . . . . . . 519--527
Vladimir I. Pupyshev and
Vladimir V. Bobrikov The confined diatomic molecule problem 528--538
G. N. Chuev and
M. V. Fedorov Density functional method based on
wavelets for quantum classical systems 539--547
N. G. Lebedev and
I. V. Zaporotskova and
L. A. Chernozatonskii Hiral effects of single-wall carbon
nanotube fluorination and hydrogenation 548--558
I. Mayer Interrelations between the a priori and
a posteriori BSSE correction schemes . . 559--566
S. L. Votyakov and
A. V. Porotnikov and
Yu. V. Shchapova and
E. I. Yuryeva and
A. L. Ivanovskii Ab initio simulation of the short-range
order structure of Al ions and
substitutional Fe, Cr impurities in S.S.
Spinel (MgAl$_2$O$_4$) . . . . . . . . . 567--572
I. K. Vorontsova and
I. D. Mikheikin and
V. A. Rakitina and
I. A. Abronin Words to a problem of multiplicity of
carbenelike systems in the external
electric fields . . . . . . . . . . . . 573--580
A. Yu. Bogomolova and
A. Yu. Ermilov and
A. V. Scherbinin Potential curves of the Be$_2$ molecule
in cylinder-like cavities . . . . . . . 581--588
S. P. Dolin and
A. A. Levin and
T. Y. Mikhailova and
M. V. Solin and
E. V. Polyakov and
N. S. Strokach Deuteron tunneling and phase transition
in M$_3$D(AO$_4$)$_2$ antiferroelectrics 589--594
Artem V. Kabanov and
Vladislav M. Komarov and
Ludmila V. Yakushevich and
Alexander V. Teplukhin Low-frequency intra- and intermolecular
vibration modes of H-bonded nucleobases
in oligonucleotide double helixes and
hydrated nucleotide duplex: Application
of the PM3 method . . . . . . . . . . . 595--609
Zden\uek Slanina and
Filip Uhlík and
Ludwik Adamowicz and
Kaoru Kobayashi and
Shigeru Nagase Electronic excited states and
stabilities of fullerenes: Isomers of
C$_{78}$ and Mg@C$_{72}$ . . . . . . . . 610--616
A. Ya. Freidzon and
A. A. Bagatur'Yants and
S. P. Gromov and
M. V. Alfimov Recoordination of a metal ion in the
cavity of an arylazacrown ether: Model
study of the conformations and
microsolvation of calcium complexes of
arylazacrown ethers . . . . . . . . . . 617--625
Valera Veryazov and
Per-Olof Widmark and
Luis Serrano-Andrés and
Roland Lindh and
Björn O. Roos 2MOLCAS as a development platform for
quantum chemistry software . . . . . . . 626--635
A. P. Ivashin and
M. Y. Kovalevsky and
L. V. Logvinova Dynamics of nematic liquid crystals with
conformational degrees of freedom . . . 636--644
Alexander A. Moskovsky and
Vitaly V. Vanovsky and
Alexander A. Granovsky and
Denis A. Firsov and
Alexander V. Nemukhin A new universal Web interface to quantum
chemistry programs . . . . . . . . . . . 645--648
I. V. Abarenkov and
I. M. Antonova Separable pseudopotentials: Effective
core potential and the embedding
potential . . . . . . . . . . . . . . . 649--660
I. V. Abarenkov and
K. V. Smelkov Chemical bond modeling with correlation
effects included . . . . . . . . . . . . 661--666
A. L. Tchougréeff and
A. M. Tokmachev Deductive molecular mechanics of $ s p^3
$ nitrogen atom and its application to
analysis of a QM/MM interface . . . . . 667--676
G. B. Deineka Simple model of H$^+$ and H(1s)
collision: Application to charge
transfer . . . . . . . . . . . . . . . . 677--680
L. Fritsche and
J. Koller and
Th. Reinert Borderline cases in density functional
theory . . . . . . . . . . . . . . . . . 681--694
Valentin A. Zayets and
Elena F. Sheka TUNCUR: Sequential codes for
semiempirical quantum chemical
calculations of tunneling current . . . 695--708
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 709--709
Burke Ritchie and
Charles A. Weatherford Time-dependent non-wavepacket theory of
electron scattering . . . . . . . . . . 710--712
Jesse Edwards and
Claudia Eybl and
Brian Johnson Correlation between sensitivity and
approximated heats of detonation of
several nitroamines using quantum
mechanical methods . . . . . . . . . . . 713--719
Fillmore Freeman and
Christine Fang and
Bagrat A. Shainyan Relative energies, stereoelectronic
interactions, and conformational
interconversion in silacycloalkanes . . 720--732
Peter Politzer and
Yuguang Ma Noncovalent intermolecular energetics:
RDX crystal . . . . . . . . . . . . . . 733--739
E. A. Salter and
A. Wierzbicki and
T. Land Ab initio studies of stepped 100
surfaces of KDP crystals . . . . . . . . 740--745
Yuanjian Deng and
Ming-Ju Huang Capillary electrophoretic separation and
theoretical study of inclusion complexes
of sulfobutyl ether $ \beta
$-cyclodextrin with estrogens . . . . . 746--752
S. A. De Silva and
M. L. Kasner and
M. A. Whitener and
S. L. Pathirana A computational study of a fluorescent
photoinduced electron transfer (PET)
sensor for cations . . . . . . . . . . . 753--757
Ramaiyer Venkatraman and
Paresh Chandra Ray and
Chan Soo Choi Self-assembly structure of the levulinic
acid--melamine lattice . . . . . . . . . 758--763
John D. Watts and
Joseph S. Francisco Coupled-cluster studies of HOONO$^+$:
Additional conformers of the
$^2$A$^\prime $ ON$^+$ OOH complex and a
comparison of restricted and
unrestricted open-shell Hartree--Fock
coupled-cluster results . . . . . . . . 764--770
Ming-Ju Huang and
Manyin Yi Theoretical AM1 studies of inclusion
complexes of
heptakis(2-O-hydroxypropyl)-$ \beta
$-cyclodextrins with alkylated phenols 771--778
Edmund Moses N. Ndip and
Manoj K. Shukla and
Jerzy Leszczynski and
Richard L. Redington Theoretical study of the ground-state
gas-phase unimolecular decomposition
channels of propynoic acid . . . . . . . 779--787
Christopher W. Benton and
David H. Magers Conventional strain energy in the
oxadiazetidines . . . . . . . . . . . . 788--800
Reeshemah N. Allen and
M. K. Shukla and
Jerzy Leszczynski A theoretical study of the structure and
properties of uric acid: A potent
antioxidant . . . . . . . . . . . . . . 801--809
Ilya Yanov and
Jerzy Leszczynski and
E. Sulman and
V. Matveeva and
N. Semagina Modeling of the molecular structure and
catalytic activity of the new
fullerene-based catalyst ($
\eta^2$-c$_{60}$)pd(PPh$_3$)$_2$: An
application in the reaction of selective
hydrogenation of acetylenic alcohols . . 810--817
A. Michalkova and
L. Gorb and
O. A. Zhikol and
J. Leszczynski Theoretical study of adsorption of
methyl tert-butyl ether on the
substituted tetrahedral surface of
dickite . . . . . . . . . . . . . . . . 818--831
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 833--833
André D. Bandrauk and
Stephane Chelkowski and
Hong Shon Nguyen Attosecond localization of electrons in
molecules . . . . . . . . . . . . . . . 834--844
Jonathan C. Boettger Impact of neglecting $p$-type
spin--orbit coupling during electronic
structure calculations on solids . . . . 845--850
S. A. Alexander and
R. L. Coldwell Spectroscopic constants of H$_2$ using
Monte Carlo methods . . . . . . . . . . 851--857
Viraht Sahni and
Marlina Slamet State arbitrariness of the
noninteracting fermion model in quantal
density functional theory . . . . . . . 858--866
Hidemi Nagao Theoretical studies on many-band effects
in superconductivity and magnetism . . . 867--876
N. H. March Ground-state geometry and electronic
structure of light atom clusters,
especially H isotopes, Li, B, and C . . 877--886
M. Shoji and
Y. Nishiyama and
Y. Maruno and
K. Koizumi and
Y. Kitagawa and
S. Yamanaka and
T. Kawakami and
M. Okumura and
K. Yamaguchi Theory of chemical bonds in
metalloenzymes I: Analytical and
hybrid-DFT studies on oxo and hydroxo
diiron cores . . . . . . . . . . . . . . 887--906
Takashi Kawakami and
Takeshi Taniguchi and
Yasutaka Kitagawa and
Takuya Matsumoto and
Yohsuke Kamada and
Toyonari Sugimoto and
Mitsutaka Okumura and
Kizashi Yamaguchi Theoretical studies on magnetic
interaction in one-dimensional spin
chains of hydrogen atoms (H$_n$) and
copper bromide (Cu$_n$Br$_m$) . . . . . 907--917
T. Ito and
T. Yoshimoto and
Y. Ohta and
H. Kawabe and
H. Nagao and
K. Nishikawa Formulation and numerical approach to
molecular systems by the Green function
method without Born--Oppenheimer
approximation II: Nucleus--electron
correlation . . . . . . . . . . . . . . 918--926
Y. Kitagawa and
S. Yamanaka and
R. Takeda and
M. Shoji and
K. Koizumi and
Y. Nishiyama and
Y. Maruno and
T. Kawakami and
M. Okumura and
K. Yamaguchi Theoretical studies on effective
exchange integrals using spin
correlation function analysis and
magnetic effective density functional
(MEDF) method . . . . . . . . . . . . . 927--936
R. K. Nesbet The exclusion principle for interacting
electrons: Kohn--Sham versus
Thomas--Fermi . . . . . . . . . . . . . 937--942
K. Koizumi and
M. Shoji and
Y. Nishiyama and
Y. Maruno and
Y. Kitagawa and
K. Soda and
S. Yamanaka and
M. Okumura and
K. Yamaguchi The electronic structure and magnetic
property of metal-oxo, porphyrin
manganese-oxo, and $ \mu $-oxo-bridged
manganese porphyrin dimer . . . . . . . 943--956
J. J. Peña and
J. Morales and
E. Zamora-Gallardo and
J. García-Ravelo Isospectral orthogonal polynomials from
the Darboux transforms . . . . . . . . . 957--963
Karissa Utzat and
Albeiro A. Restrepo and
Robert K. Bohn and
H. Harvey Michels Conformational studies of benzyl alcohol
and benzyl fluoride . . . . . . . . . . 964--972
L. E. Porter Studies of observed trends in values of
Bethe--Bloch parameters extracted from
stopping power measurements . . . . . . 973--980
Akitomo Tachibana Spindle structure of the stress tensor
of chemical bond . . . . . . . . . . . . 981--993
Paul W. Chun Planck--Benzinger thermal work function
in biological systems . . . . . . . . . 994--1002
I. Martín and
E. Mayor and
A. M. Velasco Application of spectral intensities
through a model potential approach to
the prediction of photodissociation rate
constants of CFC molecules in the
ionosphere . . . . . . . . . . . . . . . 1003--1013
Burke Ritchie and
Charles A. Weatherford Relativistic electron theory: Is spin a
property of the electron in vacuo or of
the electromagnetic field interaction 1014--1018
Aditi Mallik and
DeCarlos E. Taylor and
Keith Runge and
James W. Dufty Application of transfer Hamiltonian
quantum mechanics to multi-scale
modeling . . . . . . . . . . . . . . . . 1019--1025
Beate Paulus Wave-function-based ab initio
correlation treatment for the
buckminsterfullerene C$_{60}$ . . . . . 1026--1032
Minaru Kawamura and
Ryuichi Sawae and
Takashi Kumaya and
Kenichi Takarabe and
Yoshinori Manmoto and
Toshio Sakata Fast preparation method of effective
pure states for NMR-quantum computer
with controlled-not gates . . . . . . . 1033--1037
Ron Wallace Neural membrane field effects in a
cytoskeleton corral: Microdomain
regulation of impulse propagation . . . 1038--1046
Julien Toulouse and
Andreas Savin and
Heinz-Jürgen Flad Short-range exchange-correlation energy
of a uniform electron gas with modified
electron--electron interaction . . . . . 1047--1056
Sophya Garashchuk and
Vitaly A. Rassolov Applicability criterion for
semiclassical Bohmian dynamics . . . . . 1057--1064
Meghan E. Dunn and
Emma K. Pokon and
George C. Shields The ability of the Gaussian-2,
Gaussian-3, Complete Basis Set--QB3, and
Complete Basis Set--APNO model
chemistries to model the geometries of
small water clusters . . . . . . . . . . 1065--1070
D. Peter Tieleman and
Kindal M. Robertson and
Justin L. Maccallum and
Luca Monticelli Computer simulations of voltage-gated
potassium channel KvAP . . . . . . . . . 1071--1078
Joseph M. Paikeday and
Brad T. Ashley Critical angle and energy of DCS surface
for $e$-argon scattering . . . . . . . . 1079--1085
Frank E. Harris and
Alexei M. Frolov and
Vedene H. Smith, Jr. New methods for old Coulomb few-body
problems . . . . . . . . . . . . . . . . 1086--1091
Richard H. Squire and
Norman H. March Fulleride superconductivity compared and
contrasted with RVB theory of high T$_c$
cuprates . . . . . . . . . . . . . . . . 1092--1103
Elena Voloshina and
Gerhard Raabe and
Michael Estermeier and
Bert Steffan and
Jörg Fleischhauer Determination of the absolute
configuration of calliactine by quantum
chemical calculations . . . . . . . . . 1104--1113
James W. King and
Stephen P. Molnar A study of ring-substituent influence on
pharmacological activity in a series of
phenethylamine-type psychedelics . . . . 1114--1121
Peter Winkler Electron interaction in weakly confining
quantum dot potentials . . . . . . . . . 1122--1130
J. V. Ortiz Brueckner orbitals, Dyson orbitals, and
correlation potentials . . . . . . . . . 1131--1135
Donald G. Truhlar and
Jiali Gao and
Mireia Garcia-Viloca and
Cristobal Alhambra and
Jose Corchado and
Maria Luz Sanchez and
Tina D. Poulsen Ensemble-averaged variational transition
state theory with optimized
multidimensional tunneling for enzyme
kinetics and other condensed-phase
reactions . . . . . . . . . . . . . . . 1136--1152
Irene Burghardt and
Klaus B. Mòller and
Gérard Parlant and
Lorenz S. Cederbaum and
Eric R. Bittner Quantum hydrodynamics: Mixed states,
dissipation, and a new hybrid
quantum-classical approach . . . . . . . 1153--1162
P. Delaney and
J. C. Greer Quantum electronic transport in a
configuration interaction basis . . . . 1163--1169
E. A. Boudreaux and
E. Baxter More QR-SCMEH-MO calculations on group
VIB transition metal molecules, M$_2$ (M
= Cr, Mo, W, Sg): Valence and
valence-core effects . . . . . . . . . . 1170--1178
Shusuke Yamanaka and
Daisuke Yamaki and
Ryo Takeda and
Hidemi Nagao and
Kizashi Yamaguchi $J$-model for magnetism and
superconductivity of triangular, kagome,
and related spin lattice systems . . . . 1179--1196
Xin Chen and
M. Thachuk Ground and first-excited global
potential energy surfaces of the
H$_2$O$^+$He complex: Predictions of ion
mobilities . . . . . . . . . . . . . . . 1--7
Ramon Carbó-Dorca and
Xavier Gironés Foundation of quantum similarity
measures and their relationship to QSPR:
Density function structure,
approximations, and application examples 8--20
Yue-Ying Qi and
Xue-Shen Liu and
Pei-Zhu Ding Continuum eigen-functions of $1$-D
time-independent Schrödinger equation
solved by symplectic algorithm . . . . . 21--26
S. Mukhopadhyay and
K. Bhattacharyya Confined systems and the modified virial
theorem from semiclassical
considerations . . . . . . . . . . . . . 27--32
Qing-An Qiao and
Zheng-Ting Cai and
Da-Cheng Feng and
Yuan-Sheng Jiang Theoretical study of one-carbon unit
transfer between methyl-AICA and
N$^1$-methyl-N$^1$-acryloyl-formamide 33--39
Fillmore Freeman and
Nina Asgari and
Behrooz Entezam and
Faranak Gomarooni and
Jolene Mac and
Monet H. Nguyen and
Nhu N. T. Nguyen and
Thao P. Nguyen and
Ngoc B. Pham and
Perveen Sultana and
Timothy S. Welch and
Bagrat A. Shainyan Computational study of sulfoxides of
thiacyclohexane, 4-silathiacyclohexane,
4-fluoro-4-silathiacyclohexane, and
4,4-difluoro-4-silathiacyclohexane:
Relative energies of conformations and
sulfinyl oxygen stabilized
pentacoordinate silicon in boat and
twist structures . . . . . . . . . . . . 40--54
In-Sun Jeon and
Doo-Sik Ahn and
Sung-Woo Park and
Sungyul Lee and
Bongsoo Kim Structures and isomerization of neutral
and zwitterion serine--water clusters:
Computational study . . . . . . . . . . 55--66
Ajay Chaudhari and
Prabhat K. Sahu and
Shyi-Long Lee Density functional theory study of
formaldehyde oligomers . . . . . . . . . 67--72
Henk Buck Quantum chemical study of alternating
N/B and N/C $ \pi $ bonds in (un)charged
even-membered 4 n and 4 n +2 cyclic
systems and their related open systems 73--83
M. Korek and
G. Younes Electronic transition moment with
spin-orbit coupling of the molecular ion
KRb$^+$ . . . . . . . . . . . . . . . . 84--89
Nina M. Ivanova Ab initio study of reactions of
1-halogen-3-methoxy-1-propynes with
Grignard reagent . . . . . . . . . . . . 90--96
Ajay Chaudhari and
Prabhat K. Sahu and
Shyi-Long Lee Hydrogen bonding interaction in
sarcosine--water complex using ab initio
and DFT method . . . . . . . . . . . . . 97--103
Hua-Jie Zhu and
Yi Ren and
Jie Ren and
San-Yan Chu Theoretical investigation of ion pair
S$_N$ 2 reactions of alkali
isothiocyanates with alkyl halides. Part
1. Reaction of lithium isothiocyanate
and methyl fluoride with inversion
mechanism . . . . . . . . . . . . . . . 104--112
Hongmei Zhao and
Kun Liu and
Siyu Ma and
Zonghe Li Theoretical study of stabling function
of the NO to the (CH$_3$)$_3$ CO $ \cdot
$ radical . . . . . . . . . . . . . . . 113--117
Fillmore Freeman and
Nina Asgari and
Behrooz Entezam and
Faranak Gomarooni and
Jolene Mac and
Monet H. Nguyen and
Nhu N. T. Nguyen and
Thao P. Nguyen and
Ngoc B. Pham and
Perveen Sultana and
Timothy S. Welch and
Bagrat A. Shainyan Erratum: Computational study of
sulfoxides of thiacyclohexane,
4-silathiacyclohexane,
4-fluoro-4-silathiacyclohexane, and
4,4-difluoro-4-silathiacyclohexane:
Relative energies of conformations and
sulfinyl oxygen stabilized
pentacoordinate silicon in boat and
twist structures, International Journal
of Quantum Chemistry (2005) . . . . . . 118--118
Bholanath Mandal and
Manas Banerjee and
Asok K. Mukherjee Construction of characteristic
polynomial of reciprocal graphs from the
number of pendant vertices . . . . . . . 119--126
Sérgio Azevedo Influence of the electric field on a
particle in a space with a disclination 127--130
Pavol Ba\vnacký Nonadiabatic sudden increase of the
cooperative kinetic effect at lattice
energy stabilization---Microscopic
mechanism of superconducting state
transition: Model study of MgB$_2$ . . . 131--152
Mei-Yu Zhao and
Qing-Tian Meng and
Ting-Xian Xie and
Ke-Li Han and
Guo-Zhong He Nonadiabatic photodissociation dynamics 153--159
Xiufang Xu and
Yumei Xing and
Xia Yang and
Guichang Wang and
Zunsheng Cai and
Zhenfeng Shang and
Yinming Pan and
Xuezhuang Zhao Theoretical study of structure and
stability of fullerene derivative:
C$_{50}$O . . . . . . . . . . . . . . . 160--168
Bingcong Gou and
Fei Wang Weakly bound triatomic $^4$He$_2^3$He
and $^3$He$_2^4$He molecules . . . . . . 169--173
Daoming Lu and
Liping Lu and
Jialun Ping Application of algebraic method to the
high overtones of C$_6$H$_6$ and
C$_6$D$_6$ . . . . . . . . . . . . . . . 174--185
A. Bende and
Á. Vibók and
G. J. Halász and
S. Suhai Theoretical study of hydrogen bonds
between acetylene and selected proton
donor systems . . . . . . . . . . . . . 186--200
I. Ròeggen and
L. Veseth Interatomic potential for the X\,$^1
\Sigma $ state of Be$_2$, revisited . . 201--210
Yanju Ji and
Yueyuan Xia and
Mingwen Zhao and
Feng Li and
Boda Huang Reactions of $ \cdot $OH with thymine
studied using density functional theory 211--218
Qianshu Li and
Yi Zhao and
Wenguo Xu and
Nan Li Structure and stability of B$_8$
clusters . . . . . . . . . . . . . . . . 219--229
Edoardo Apr\`a and
Emily A. Carter and
Alessandro Fortunelli Erratum: Separability between valence
and conduction bands in transition metal
clusters . . . . . . . . . . . . . . . . 230--230
K. D. Sen and
F. Javier Luque First-order correlation-kinetic
contribution to Kohn--Sham exchange
charge density function in atoms, using
quantal density functional theory
approach . . . . . . . . . . . . . . . . 231--238
Ralph G. Pearson Self-consistent shielding in atoms and
molecules . . . . . . . . . . . . . . . 239--245
María Belén Ruiz Hylleraas method for many-electron
atoms. I. The Hamiltonian . . . . . . . 246--260
María Belén Ruiz Hylleraas method for many-electron
atoms. II. Integrals over wave functions
with one interelectronic coordinate . . 261--273
V. Gineityte Block-diagonalization problem for the
common Hückel-type Hamiltonian matrix of
alternant hydrocarbons and its
nonperturbative solution . . . . . . . . 274--282
Joel F. Liebman and
Zelek S. Herman Where are the angles? Angular dependence
(and independence) of orbitals and
functions . . . . . . . . . . . . . . . 283--286
Ágnes Szabados and
Péter R. Surján Size dependence of Feenberg scaling . . 287--290
A. Chenaghlou and
H. Fakhri Supersymmetry approaches to the radial
bound states of the hydrogen-like atoms 291--304
Shihai Yan and
Yuxiang Bu and
Lixiang Sun Theoretical prediction of the contact
distance dependence of the electron
transfer reactivity of the ClO/ClO$^-$
coupling system . . . . . . . . . . . . 305--319
M. R. Eskandari and
B. Rezaie Calculation of the ground-state energy
and studies of other properties of
exotic helium atoms with the use of
boundary conditions of wave function . . 320--324
J. Pitarch-Ruiz and
S. Evangelisti and
D. Maynau Local orbitals for the study of the $
\pi $ $ \rightarrow $ $ \pi $ *
excitation in polyenes . . . . . . . . . 325--333
J. P. Wang and
C. J. Niu and
Z. J. Wu Geometries and electronic structures of
W$_4$ and W clusters . . . . . . . . . . 334--339
Dongmei Du and
Aiping Fu and
Zhengyu Zhou Theoretical study of chiral
discrimination in the hydrogen bonding
complexes of the hydrazine dimer . . . . 340--347
Roman F. Nalewajski and
El\.zbieta Broniatowska Entropy/information indices of the
``stockholder'' atoms-in-molecules . . . 349--362
D. Moncrieff and
S. Wilson Computational linear dependence in
molecular electronic structure
calculations using universal basis sets 363--371
Georg Schreckenbach Density functional calculations of
$^{19}$F and $^{235}$U NMR chemical
shifts in uranium (VI) chloride
fluorides UF$_{6 - n}$Cl$_n$: Influence
of the relativistic approximation and
role of the exchange-correlation
functional . . . . . . . . . . . . . . . 372--380
Yuhui Qu and
Xiufang Bian and
Hongwei Tang and
Pengchao Si Theoretical study of energies,
structures, and vibrational spectra of
the carbonic acid--hydroperoxy radical
complexes . . . . . . . . . . . . . . . 381--388
Henk Buck Charge at the migrating hydrogen in the
transition state of hydride transfer
reactions from CH groups to hydride
acceptors. Dynamics of the redox-couple
NADH-NAD$^+$ . . . . . . . . . . . . . . 389--395
José M. Amero and
Gabriel J. Vázquez Electronic structure of NH$^+$: An ab
initio study . . . . . . . . . . . . . . 396--410
Michael C. Böhm and
Joachim Schulte Superconducting first-order pairing:
Finite-temperature simulations . . . . . 411--449
L. E. Panin and
V. G. Kunitsyn and
F. V. Tusikov Effect of glucocorticoids and their
complexes with apolipoprotein A-I on the
secondary structure of eukaryotic DNA 450--467
Walter Kohn and
Andreas Savin and
Carsten A. Ullrich Hohenberg--Kohn theory including spin
magnetism and magnetic fields . . . . . 20--21
P. Geerlings and
F. De Proft and
C. Van Alsenoy Preface: X International Conference on
the Applications of Density Functional
Theory in Chemistry and Physics 7--12
September 2003, Brussels, Belgium . . . 469--471
Anonymous List of participants . . . . . . . . . . 472--492
N. H. March Next generation of ab initio energy
density functionals: Thoughts and facts
from solvable models . . . . . . . . . . 494--505
Gábor I. Csonka and
Adrienn Ruzsinszky and
Jianmin Tao and
John P. Perdew Energies of organic molecules and atoms
in density functional theory . . . . . . 506--511
Nils Erik Dahlen and
Robert Van Leeuwen and
Ulf Von Barth Variational energy functionals of the
Green function tested on molecules . . . 512--519
Paul W. Ayers and
James S. M. Anderson and
Libero J. Bartolotti Perturbative perspectives on the
chemical reaction prediction problem . . 520--534
M. Yang and
P. Senet and
C. Van Alsenoy DFT study of polarizabilities and dipole
moments of water clusters . . . . . . . 535--542
Marcin Dulak and
Tomasz A. Wesolowski The basis set effect on the results of
the minimization of the total energy
bifunctional $ E = [\rho_A, \rho_B] $ 543--549
P. Blaha and
K. Schwarz and
P. Novák Electric field gradients in cuprates:
Does LDA+U give the correct charge
distribution? . . . . . . . . . . . . . 550--556
Matthias Ernzerhof and
Min Zhuang A density functional method for the
calculation of the zero-voltage
conductance of molecular electronic
devices . . . . . . . . . . . . . . . . 557--563
Ralph Gebauer and
Roberto Car Electron transport with dissipation: A
quantum kinetic approach . . . . . . . . 564--571
Arup Banerjee and
Jochen Autschbach and
Tom Ziegler A gauge-origin independent expression
for the Verdet constant within the
time-dependent density functional theory 572--578
John F. Dobson and
Jun Wang and
Bradley P. Dinte and
Keith McLennan and
Hung M. Le Soft cohesive forces . . . . . . . . . . 579--598
D. C. Langreth and
M. Dion and
H. Rydberg and
E. Schröder and
P. Hyldgaard and
B. I. Lundqvist Van der Waals density functional theory
with applications . . . . . . . . . . . 599--610
Philip Coppens and
Irina V. Novozhilova DFT calculations of light-induced
excited states and comparison with
time-resolved crystallographic results 611--623
C. Lecomte and
B. Guillot and
C. Jelsch and
A. Podjarny Frontier example in experimental charge
density research: Experimental
electrostatics of proteins . . . . . . . 624--634
Y. M. Niquet and
M. Fuchs and
X. Gonze Avoiding asymptotic divergence of the
potential from orbital- and
energy-dependent exchange-correlation
functionals . . . . . . . . . . . . . . 635--644
Carlos Fiolhais and
L. M. Almeida Surface energies of simple metals from
slabs: Comparison of
exchange-correlation density functionals 645--650
I. A. Howard and
N. H. March Fermion particle density equations in
relation to relativistic density
functional theory . . . . . . . . . . . 651--657
Ryo Takeda and
Shusuke Yamanaka and
Kizashi Yamaguchi Fractional occupation number approaches
for CAS (2,2) systems based on
second-order density . . . . . . . . . . 658--665
P. Umari and
Alfredo Pasquarello Density functional theory with finite
electric field . . . . . . . . . . . . . 666--670
M. Sulpizi and
U. F. Röhrig and
J. Hutter and
U. Rothlisberger Optical properties of molecules in
solution via hybrid TDDFT/MM simulations 671--682
M. E. Beck Estimation of physiologically perceived
color from TDDFT-derived excitation
spectra . . . . . . . . . . . . . . . . 683--689
P. K. Chattaraj and
U. Sarkar and
R. Parthasarathi and
V. Subramanian DFT study of some aliphatic amines using
generalized philicity concept . . . . . 690--702
Piotr Ordon and
Ludwik Komorowski DFT energy derivatives and their
renormalization in molecular vibrations 703--713
Jacek Korchowiec Role of charge-transfer effects in
regioselectivity . . . . . . . . . . . . 714--721
P. Geerlings and
G. Boon and
C. Van Alsenoy and
F. De Proft Density functional theory and quantum
similarity . . . . . . . . . . . . . . . 722--732
Luigi Delle Site and
Kurt Kremer Multiscale modeling of polymers on a
surface: From ab initio density
functional calculations of molecular
adsorption to large-scale properties . . 733--739
E. M. Fernández and
J. M. Soler and
I. L. Garzón and
L. C. Balbás Trends in the structure and bonding of
neutral and charged noble metal clusters 740--745
Petr Toman and
Stanislav Ne\vsp\ocircurek and
Jae Won Jang and
Cheol Eui Lee Oligo[methyl(phenyl)silane] ion--radical
conformations calculated by the B3LYP
method . . . . . . . . . . . . . . . . . 746--752
Claude Daul and
Cédrick Rauzy and
Silvio Decurtins and
Patrick Franz and
Andreas Hauser DFT study of mixed-valent Mn(II/III)
hexacyanide clusters . . . . . . . . . . 753--760
V. Van Speybroeck and
E. Pauwels and
F. Stevens and
F. Callens and
M. Waroquier Study of radical defects in crystalline
lattices from first-principles molecular
dynamics simulations . . . . . . . . . . 761--769
P. Rodríguez-Hernández and
A. Muñoz Theoretical study of the
pressure-induced structural phase
transition of ScSb and YSb . . . . . . . 770--773
Yasuteru Shigeta Optimized effective potential method at
finite temperature: An application to
superconductivity . . . . . . . . . . . 774--782
Emilio Orgaz and
Andrea Aburto Bonding properties of the new
zintl-phase hydrides . . . . . . . . . . 783--792
G.-M. Rignanese and
X. Rocquefelte and
X. Gonze and
Alfredo Pasquarello Titanium oxides and silicates as high-$
\kappa $ dielectrics: A first-principles
investigation . . . . . . . . . . . . . 793--801
I. Vieito and
M. Iglesias and
J. M. García-Lastra and
J. A. Aramburu and
M. Moreno Molecular impurities in crystals:
(ReO$_4$)$^{2-}$ Jahn--Teller ion in KCl 802--806
A. V. Larin and
V. S. Parbuzin and
D. P. Vercauteren Cumulative coordinate technique for
approximation of high atomic multipole
moments of aluminophosphate sieves on
the basis of electron densities
calculated with DFT methods . . . . . . 807--818
Alessandro Bencini and
Federico Totti DFT description of the magnetic
structure of polynuclear
transition-metal clusters: The complexes
[\{[\{Cu(bpca)$_2$ (H$_2$O)$_2$ \} \}\{
\}\{Cu(NO$_3$)$_2$ \} \}$_2$], (bpca =
Bis(2-pyridylcarbonyl)amine), and
[Cu(DBSQ)(C$_2$H$_5$O)]$_2$, (DBSQ =
3,5-di-tert-butyl-semiquinonato) . . . . 819--825
Christine Frayret and
Antoine Villesuzanne and
Michel Pouchard and
Samir Matar Density functional theory calculations
on microscopic aspects of oxygen
diffusion in ceria-based materials . . . 826--839
Valérie Cavillot and
Beno\^\it Champagne Simulation of UV/visible absorption
spectra of ($ \alpha
$-diimine)nickel(II) catalysts by
time-dependent density functional theory 840--848
Daniel Sebastiani Crystalline diamond polymorphs analyzed
with first-principles $^{13}$C NMR
chemical shift calculations . . . . . . 849--853
Fabien Tran and
Tomasz A. Weso\lowski Theoretical study of neutral and
cationic complexes involving phenol . . 854--859
José R. B. Gomes and
Manuel A. V. Ribeiro Da Silva Density functional theory study on the
thermodynamic properties of aminophenols 860--868
O. Kh. Poleshchuk and
E. L. Shevchenko and
V. Branchadell and
M. Lein and
G. Frenking Energy analysis of the chemical bond in
group IV and V complexes: A density
functional theory study . . . . . . . . 869--877
Sarah L. Hinchley and
Derek A. Wann and
David W. H. Rankin Structure by theory and experiment: One
nationality, two languages . . . . . . . 878--884
L. G. M. De Macedo and
R. C. Barbosa and
A. B. F. da Silva Highly accurate relativistic universal
Gaussian basis set for
Dirac--Fock--Breit calculations . . . . 1--7
Yoshishige Okuno and
Shinro Mashiko Convenient expression of the rate
constant for nonadiabatic transition . . 8--18
D. Rees and
G. G. Hall Cubature grids . . . . . . . . . . . . . 19--30
Ma\lgorzata Bancewicz The derivation of the characteristic
function and the spectral density
distribution of a Hamiltonian of
$N$-coupled Morse oscillators: The large
$N$-limit . . . . . . . . . . . . . . . 31--37
Lionello Pogliani Model of the physical properties of
halides with complete graph-based
indices . . . . . . . . . . . . . . . . 38--52
Ming Li and
Dianyong Tang and
Xiaoling Luo and
Wei Shen Mechanism of asymmetric hydrogenation of
enamides with [Rh(BisP*)]$^+$ catalyst:
Model DFT study . . . . . . . . . . . . 53--63
I. A. Howard and
N. H. March Slater's nonlocal exchange potential and
beyond . . . . . . . . . . . . . . . . . 64--71
Ya-Hui Hu and
Ming-Der Su Theoretical examination of substituent
effects on the stabilization of a SnY (Y
$=$ Sb and Bi) multiple bond . . . . . . 72--79
R. Takeda and
S. Yamanaka and
K. Yamaguchi Spin--orbit coupling of spin-frustrated
systems . . . . . . . . . . . . . . . . 80--89
Mario Piris and
Peter Otto Natural orbital functional for
correlation in polymers . . . . . . . . 90--97
M. N. Huda and
A. K. Ray Density functional study of O$_2$
adsorption on (100) surface of $ \gamma
$-uranium . . . . . . . . . . . . . . . 98--105
Ajay Chaudhari and
Shyi-Long Lee Density functional study of
hydrogen-bonded acetonitrile--water
complex . . . . . . . . . . . . . . . . 106--111
R. Rajeswarapalanichamy and
K. Iyakutti Antiferromagnetic phase of a 2-D Wigner
crystal . . . . . . . . . . . . . . . . 112--117
Mihail Atanasov and
Cédrick Rauzy and
Pio Baettig and
Claude Daul Calculation of spin-orbit coupling
within the LFDFT: Applications to
[NiX$_4$]$^2 - $ (X = F$^-$, Cl$^-$,
Br$^-$, I$^-$) . . . . . . . . . . . . . 119--131
C. Amovilli and
N. H. March Pair density related to one-electron
information for the ground state of
spin-compensated two-electron systems 132--138
Anbarasan Kalaiselvan and
Ponnambalam Venuvanalingam and
Jordi Poater and
Miquel Sol\`a Ab initio and DFT modeling of
stereoselective deamination of
aziridines by nitrosyl chloride . . . . 139--146
Shi-Hai Dong and
Guo-Hua Sun and
M. Lozada-Cassou Dirac equation with a Coulomb plus
scalar potential in $ D + 1 $ dimensions 147--157
B. Saha and
A. N. Sil and
A. K. Das and
P. K. Mukherjee Energy levels of two interacting
particles in an anharmonic potential . . 158--164
Yi-Quan Zhang and
Cheng-Lin Luo and
Zhi Yu Magnetic exchange interactions in
cyano-bridged Mo$^{III}$ binuclear
complexes: Broken-symmetry and density
functional theory calculations . . . . . 165--173
Ajay Chaudhari and
Shyi-Long Lee Density functional theory study of
contribution of many-body energies to
binding energy for alanine-(water)$_4$
complex . . . . . . . . . . . . . . . . 174--177
S. El-Taher Ab initio and DFT investigation of the
structures and properties of
chloromethyl and chlorofluoromethyl
peroxyl radicals . . . . . . . . . . . . 178--188
Rita Kakkar and
Mallika Pathak and
Preeti Chadha Theoretical study of unimolecular
rearrangements of vinylidenes to
acetylenes . . . . . . . . . . . . . . . 189--199
Carlos Romero and
Lioudmila Fomina and
Serguei Fomine How important is the dispersion
interaction for
cyclobis(paraquat-$p$-phenylene)-based
molecular ``shuttles''? A theoretical
study . . . . . . . . . . . . . . . . . 200--208
Miroslav Medve\vd and
Jozef Noga and
Denis Jacquemin and
Eric A. Perp\`ete Longitudinal NLO properties of
C$_2$H$_2$, HCCF, and C$_2$F$_2$:
Electron correlation and vibration
effects . . . . . . . . . . . . . . . . 209--223
Xue-Hai Ju and
He-Ming Xiao and
Li-Tao Chen Periodic DFT approach to benzotrifuroxan
crystal . . . . . . . . . . . . . . . . 224--229
Hiroto Tachikawa and
Tetsuji Iyama DFT and direct ab initio MD calculations
of the gas hydrate: Hydrogen molecule
trapped in water cluster (H$_2$O)$_{12}$ 230--238
Min-Hsien Liu and
Cheng Chen and
Yaw-Shun Hong Theoretical study of ANTO molecular
systems: Causes of insensitivity of the
energetic compound NTO . . . . . . . . . 239--249
Cleanthes A. Nicolaides On calculations of correlated wave
functions with heavy configurational
mixing . . . . . . . . . . . . . . . . . 250--264
O. L. De Santana and
A. A. S. Da Gama Green's function calculation of
through-bond electronic coupling in
donor--bridge--acceptor model systems
II: Importance factors applied to atomic
sites . . . . . . . . . . . . . . . . . 265--274
Feng-Ling Liu and
Jian-Xia Zhao and
Ying Xie and
Lian-Hua Dai Theoretical study of two
C$_{30}$H$_{20}$ isomers with a
dodecahedrane cage and two pentaprismane
cages sharing two pentagons . . . . . . 275--281
P. C. Mishra and
A. K. Singh and
S. Suhai Interaction of singlet oxygen and
superoxide radical anion with guanine
and formation of its mutagenic
modification 8-oxoguanine . . . . . . . 282--301
J. D. Santos and
E. Longo and
M. E. Banja and
V. A. A. Espinoza and
C. A. Taft A theoretical investigation of the
interaction between H, Li, Na, K, and
fullerenes . . . . . . . . . . . . . . . 302--312
S. A. Malinovskaya Pulse function for control of the
coherent excitation in stimulated Raman
spectroscopy . . . . . . . . . . . . . . 313--317
Ai Suzuki and
Parasuraman Selvam and
Tomonori Kusagaya and
Seiichi Takami and
Momoji Kubo and
Akira Imamura and
Akira Miyamoto Chemical reaction dynamics of PeCB and
TCDD decomposition: A tight-binding
quantum chemical molecular dynamics
study with first-principles
parameterization . . . . . . . . . . . . 318--327
Stefano Corni and
Francesca De Rienzo and
Rosa Di Felice and
Elisa Molinari Role of the electronic properties of
azurin active site in the
electron-transfer process . . . . . . . 328--342
A. K. Singh and
P. C. Mishra Mismatch base pairing of the mutagen
8-oxoguanine and its derivatives with
adenine: A theoretical search for
possible antimutagenic agents . . . . . 343--351
J. Makarewicz and
V. N. Glushkov Efficient generation of distributed
spherical Gaussian basis sets for
molecules . . . . . . . . . . . . . . . 353--367
Kakali Sen and
Samita Basu and
Dhananjay Bhattacharyya Ab initio QM/MM study of excited state
electron transfer between pyrene and
4,4$^\prime
$-bis(dimethylamino)-diphenylmethane
with different solvent systems: Role of
hydrogen bonding within solvent
molecules . . . . . . . . . . . . . . . 368--378
Maíra A. Carvalho and
João Bosco P. Da Silva and
Marcelo Z. Hernandes Principal component analysis of the
effects of wavefunction modification on
the electrostatic potential of indole 379--386
L. L. Griffin and
Jian Wu and
D. J. Klein and
T. G. Schmalz and
L. Bytautas Scaling behavior of ground-state energy
cluster expansion for linear polyenes 387--397
Min-Hsien Liu and
Cheng Chen and
Yaw-Shun Hong Theoretical study of the unimolecular
decomposition mechanisms of energetic
TNAD and TNAZ explosives . . . . . . . . 398--408
F. Stevens and
H. Vrielinck and
F. Callens and
E. Pauwels and
V. Van Speybroeck and
M. Waroquier Ab initio EPR study of S and Se defects
in alkali halides . . . . . . . . . . . 409--414
Yufang Liu and
Heng Ma and
Houju Xu and
Jinfeng Sun and
Keli Han Study of the molecular configuration and
the dipole moment in fluorinated liquid
crystals . . . . . . . . . . . . . . . . 415--421
Zs. Szekeres and
F. Bogár and
J. Ladik B3LYP, BLYP and PBE DFT band structures
of the nucleotide base stacks . . . . . 422--426
P. Selvarengan and
P. Kolandaivel Study of metal ions (Na$^+$, K$^+$)
interaction with different conformations
of glycine molecule . . . . . . . . . . 427--434
P. S. Kushwaha and
P. C. Mishra Binding of singlet oxygen with a stacked
guanine dimer . . . . . . . . . . . . . 435--442
Luis Rincón and
Rafael Almeida and
David García Aldea Many-body energy decomposition analysis
of cooperativity in hydrogen fluoride
clusters . . . . . . . . . . . . . . . . 443--453
K. Van Cauter and
K. Hemelsoet and
V. Van Speybroeck and
M. F. Reyniers and
M. Waroquier Comparative study of kinetics and
reactivity indices of free radical
polymerization reactions . . . . . . . . 454--460
Xiu-Li Dong and
Zheng-Yu Zhou and
Lai-Jin Tian and
Gang Zhao Density functional study of
HO(H$_2$O)$_n$ $ (n = {\rm 1 - - 3})$
clusters . . . . . . . . . . . . . . . . 461--469
Anonymous Announcements . . . . . . . . . . . . . 470--470
N. Yngve Öhrn and
John R. Sabin In memory of John A. Pople (1925--2004) 471--472
Xuehe Zheng and
Dmitry M. Medvedev and
Alexei A. Stuchebrukhov Does internal water influence electron
tunneling in proteins? Example of
cytochrome c oxidase . . . . . . . . . . 473--479
Harry L. Price Correlating the positional reactivity of
a masked electrophilic center to the
topology of the electron density . . . . 480--488
J. Catalán On the molecular structure that produces
the phosphorescence of 7-azaindole . . . 489--497
Patricio Fuentealba and
Luis Padilla-Campos Electronic properties of small
bimetallic Li$_n$Cu$_m$ $ (n, m \leq 4)$
clusters. A comparison with Li$_n$ and
Cu$_n$ clusters . . . . . . . . . . . . 498--505
A. M. Mebel and
T. S. Zyubina and
Y. A. Dyakov and
A. D. Bandrauk and
S. H. Lin Potential energy surfaces in Coulomb
explosion of polyatomic molecules:
Benzene and cyclohexane trications and
acetylene dication . . . . . . . . . . . 506--519
Niklas Källrot and
Kristina Nilsson and
Torben Rasmussen and
Ulf Ryde Theoretical study of structure of
catalytic copper site in nitrite
reductase . . . . . . . . . . . . . . . 520--541
César Augusto Fernandes De Oliveira and
Cristiano Ruch Werneck Guimarães and
Heloisa De Mello and
Aurea Echevarria and
Ricardo Bicca De Alencastro A molecular dynamics study on liquid
1-octanol. Part 3. Evaluating
octanol/water partition coefficients of
novel thrombin inhibitors via
free-energy perturbations . . . . . . . 542--553
Eudes E. Fileti and
Sylvio Canuto Ab initio NMR study of the isomeric
hydrogen-bonded methanol--water
complexes . . . . . . . . . . . . . . . 554--564
Mary Beth Day and
Karl N. Kirschner and
George C. Shields Pople's Gaussian-3 model chemistry
applied to an investigation of
(H$_2$O)$_8$ water clusters . . . . . . 565--572
Neepa T. Maitra Memory formulas for perturbations in
time-dependent density functional theory 573--581
A. V. Luzanov and
O. V. Prezhdo Irreducible charge density matrices for
analysis of many-electron wave functions 582--601
R. K. Nesbet Unrestricted Hartree--Fock then and now 602--605
D. Fuks and
A. Strutz and
A. Kiv Bonding of Cr and V in FeAl B2 phase . . 606--611
L. Jensen and
Piet Th. Van Duijnen Refractive index and third-order
nonlinear susceptibility of C$_{60}$ in
the condensed phase calculated with the
discrete solvent reaction field model 612--619
D. R. Alcoba and
F. J. Casquero and
L. M. Tel and
E. Pérez-Romero and
C. Valdemoro Convergence enhancement in the iterative
solution of the second-order contracted
Schrödinger equation . . . . . . . . . . 620--628
D. R. Alcoba and
C. Valdemoro Spin structure and properties of the
correlation matrices corresponding to
pure spin states: Controlling the
$S$-representability of these matrices 629--644
Anton S. Petrov and
Joni Funseth-Smotzer and
George R. Pack Computational study of dimethyl
phosphate anion and its complexes with
water, magnesium, and calcium . . . . . 645--655
Kah Chun Lau and
Mrinalini Deshpande and
Ravindra Pandey A theoretical study of vibrational
properties of neutral and cationic
B$_{12}$ clusters . . . . . . . . . . . 656--664
K. Nishikawa and
T. Ito and
K. Sugimori and
Y. Ohta and
H. Nagao Laser control of proton motion in
porphyrin derivative . . . . . . . . . . 665--672
James R. Hart and
Ajit J. Thakkar Moments of the electron momentum
density: Requirements for ab initio and
density functional theory calculations 673--683
Francesco Sottile and
Fabien Bruneval and
A. G. Marinopoulos and
L. K. Dash and
Silvana Botti and
Valerio Olevano and
Nathalie Vast and
Angel Rubio and
Lucia Reining TDDFT from molecules to solids: The role
of long-range interactions . . . . . . . 684--701
Masayoshi Nakano and
Ryohei Kishi and
Tomoshige Nitta and
Beno\^\it Champagne and
Edith Botek and
Kizashi Yamaguchi Hyperpolarizability density analysis of
the enhancement of second
hyperpolarizability of $ \pi
$-conjugated oligomers by intermolecular
interaction . . . . . . . . . . . . . . 702--710
Jorge M. Seminario and
Liuming Yan Ab initio analysis of electron currents
in thioalkanes . . . . . . . . . . . . . 711--723
Yixuan Wang and
Perla B. Balbuena Theoretical studies on cosolvation of Li
ion and solvent reductive decomposition
in binary mixtures of aliphatic
carbonates . . . . . . . . . . . . . . . 724--733
Alpeshkumar Malde and
Santosh Khedkar and
Evans Coutinho and
Anil Saran Geometry, transition states, and
vibrational spectra of boron isostere of
N-methylacetamide by ab initio
calculations . . . . . . . . . . . . . . 734--742
Uwe Birkenheuer and
Aleksei B. Gordienko and
Vladimir A. Nasluzov and
Monika K. Fuchs-Rohr and
Notker Rösch Model density approach to the Kohn--Sham
problem: Efficient extension of the
density fitting technique . . . . . . . 743--761
Vasilios I. Teberekidis and
Ioannis S. K. Kerkines and
Constantinos A. Tsipis and
Petr \vCársky and
Aristides Mavridis Ground states of BeC and MgC: A
comparative multireference
Brillouin--Wigner coupled cluster and
configuration interaction study . . . . 762--774
Yuri Alexeev and
Theresa L. Windus and
Chang-Guo Zhan and
David A. Dixon Accurate heats of formation and
acidities for H$_3$PO$_4$, H$_2$SO$_4$,
and H$_2$CO$_3$ from ab initio
electronic structure calculations . . . 775--784
Jacek Korchowiec and
Feng Long Gu and
Akira Imamura and
Bernard Kirtman and
Yuriko Aoki Elongation method with cutoff technique
for linear SCF scaling . . . . . . . . . 785--794
Haiyan Wang and
Jan Szczepanski and
Philip Brucat and
Martin Vala Infrared spectra and dissociation
pathways of the linear carbon--sulfur
clusters C$_n$S and SC$_n$S $ (n l e q
29)$: Theoretical calculations . . . . . 795--805
Haiyan Wang and
Jan Szczepanski and
Andrew Cooke and
Philip Brucat and
Martin Vala Vibrational absorption spectra of C$_n$S
$ (n = 2, 6)$ and C$_n$S$_2$ $ (n = 7,
9, 11, 13, 15)$ linear carbon--sulfur
clusters . . . . . . . . . . . . . . . . 806--819
Carlos Quintanar and
Reyna Caballero and
V. M. Castaño Adsorption of CO on the rumpled
MgO(100), MgO(100):Ni, and MgO(100):Cr
surfaces: A density functional approach 820--828
Lionel Goodman and
Ronald R. Sauers Ethyl anion preferred conformation . . . 829--837
Agnieszka Sawicka and
Joanna Berdys-Kocha\'nska and
Piotr Skurski and
Jack Simons Low-energy (0.1 eV) electron attachment
S\bondS bond cleavage assisted by
Coulomb stabilization . . . . . . . . . 838--846
Anders Broo Theoretical investigation of the
mechanism of the intermolecular proton
transfer in carbanion
[1.1]ferrocenophane . . . . . . . . . . 847--857
Jyh Shing Lin and
Wen-Chi Chou DFT study of surface reactivity of
CX$_3$I (X = H and F) with CH$_2$I$_2$
to form CH$_2$CX$_2$ on the Ag(111)
surface . . . . . . . . . . . . . . . . 858--865
Edward A. Boudreaux and
Eric Baxter Valence and valence--core interactions
in transition-metal diatomic molecules 866--868
Frank Hagelberg Nonadiabatic evolution of electronic
states by electron nuclear dynamics
theory . . . . . . . . . . . . . . . . . 869--879
R. H. Squire Can the Fulleride superconducting model
(FSM) be extended? . . . . . . . . . . . 880--887
Yaoquan Tu and
Aatto Laaksonen Quantum chemistry study of monomer
electronic properties in water clusters
and liquid water and methanol . . . . . 888--896
S. A. Cruz and
C. Díaz-García and
G. Covarrubias Statistical atomic models with complete
neglect of differential overlap for the
study of free and confined systems . . . 897--910
Yongqiang Xue and
Mark A. Ratner Theoretical principles of
single-molecule electronics: A chemical
and mesoscopic view . . . . . . . . . . 911--924
Jörg Fleischhauer and
Gerhard Raabe and
Kenneth A. Klingensmith and
Udo Höweler and
Prabir K. Chatterjee and
Klaus Hafner and
Emanuel Vogel and
Josef Michl MCD of non-aromatic cyclic $ \pi
$-electron systems. Part 6: Pentalenes
and heptalenes . . . . . . . . . . . . . 925--939
Frank E. Harris Gegenbauer expansions for three-electron
integrals . . . . . . . . . . . . . . . 940--947
P. W. Langhoff and
C. L. Winstead Spectral properties of minimal-basis-set
orbitals: Implications for molecular
electronic continuum states . . . . . . 948--955
J. M. Menéndez and
I. Martín and
A. M. Velasco The Stark effect in atomic Rydberg
states through a quantum defect approach 956--960
Yehuda Haas and
Semyon Cogan and
Shmuel Zilberg The use of elementary reaction
coordinates in the search for conical
intersections . . . . . . . . . . . . . 961--970
A. V. Larin and
D. N. Trubnikov and
D. P. Vercauteren Improvement of X-ray diffraction
geometries of water physisorbed in
zeolites on the basis of periodic
Hartree--Fock calculations . . . . . . . 971--979
Xi Lin and
Ju Li and
Elisabeth Smela and
Sidney Yip Polaron-induced conformation change in
single polypyrrole chain: An intrinsic
actuation mechanism . . . . . . . . . . 980--985
Sergio A. Hassan and
Ernest L. Mehler From quantum chemistry and the classical
theory of polar liquids to continuum
approximations in molecular mechanics
calculations . . . . . . . . . . . . . . 986--1001
Anil Kumar and
P. C. Mishra and
C. S. Verma and
V. Renugopalakrishnan Density functional study of the heme
moiety of cytochrome c . . . . . . . . . 1002--1009
I. Lindgren and
S. Salomonson and
F. Möller Construction of accurate Kohn--Sham
potentials for the lowest states of the
helium atom: Accurate test of the
ionization-potential theorem . . . . . . 1010--1017
I. Sandalov and
U. Lundin and
O. Eriksson Theory of strongly correlated electron
systems. I. Intersite Coulomb
interaction and the approximation of
renormalized fermions in total energy
calculations . . . . . . . . . . . . . . 1019--1045
U. Lundin and
I. Sandalov and
O. Eriksson Theory of strongly correlated electron
systems. II. Including correlation
effects into electronic structure
calculations . . . . . . . . . . . . . . 1046--1055
J. E. Pérez and
J. C. Cesco and
O. E. Taurian and
F. S. Ortiz and
A. E. Rosso and
C. C. Denner and
G. O. Giubergia Evaluation of bielectronic integrals for
1s Slater orbitals by using averages . . 1056--1060
A. N. Sil and
P. K. Mukherjee Effect of Debye plasma on the doubly
excited states of highly stripped ions 1061--1068
Tsonko M. Kolev and
Evelina A. Velcheva and
Bistra A. Stamboliyska and
Michael Spiteller DFT and experimental studies of the
structure and vibrational spectra of
curcumin . . . . . . . . . . . . . . . . 1069--1079
Song Ye and
Chaojie Wang Ab initio study of the insertion
reactions of Sc$^+$ ($^1$D) with HF,
HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$,
CH$_4$, and SiH$_4$ . . . . . . . . . . 1080--1086
James F. Harrison and
Daniel B. Lawson Quadrupole moments of the alkali dimers,
Li$_2$, Na$_2$, and K$_2$ . . . . . . . 1087--1091
V. Bertin and
A. Cruz and
G. Del Angel and
M. Castro and
E. Poulain The H and H$_2$ interaction with
Pd$_3$Cu, Pd$_4$, and Cu$_4$ fcc (111)
clusters: A DFT comparative study . . . 1092--1105
Hongwei Tan and
Wenwen Qu and
Guangju Chen Influence of hydrogen bonds between
sidechains and cooperativity on
self-assembly of the cyclopeptides . . . 1106--1115
Marcus V. Mesquita and
Áurea R. Vasconcellos and
Roberto Luzzi and
Sergio Mascarenhas Large-scale quantum effects in
biological systems . . . . . . . . . . . 1116--1130
Carlos H. T. P. Silva and
Andreia M. Leopoldino and
Eloiza H. T. Silva and
V. A. A. Espinoza and
C. A. Taft Computer-aided design of a novel ligand
for retinoic acid receptor in cancer
chemotherapy . . . . . . . . . . . . . . 1131--1135
Mitsuru Yamada Erratum: Trial introduction of a complex
potential function for perturbation that
causes quantum mechanical transition in
a one-dimensional harmonic oscillator,
Mitsuru Yamada, International Journal of
Quantum Chemistry (2004) 99(3) 127--141 1136--1138
Ernest R. Davidson and
Aurora E. Clark Spin polarization and annihilation for
radicals and diradicals . . . . . . . . 1--9
Jerzy Stanek and
Jerzy Konarski Wigner function of the rotating Morse
oscillator . . . . . . . . . . . . . . . 10--18
S. K. Bandyopadhyay and
K. Bhattacharyya Logarithmic perturbation theory for a
spiked oscillator and sum rules . . . . 19--24
M. Mora and
M. E. Castro and
A. Niño and
F. J. Melendez and
C. Muñoz-Caro Analysis of B3LYP and MP2 conformational
population distributions in \em
trans-nicotine, acetylcholine, and
ABT-594 . . . . . . . . . . . . . . . . 25--33
Fernando Mendizabal and
Claudio Olea-Azar Theoretical study of the electronic
spectrum of binuclear gold(I) complexes 34--44
Shigeyoshi Yamamoto and
Hiroshi Tatewaki and
Geerd H. F. Diercksen Characterization of the excited states
of ethylene by MRCI . . . . . . . . . . 45--53
Y. J. Yang and
Z. M. Su Structure, stability, and aromaticity of
M\bondSubPc (M $=$ B, Al, and Ga):
Computational study . . . . . . . . . . 54--59
Yishan Chen and
Yanxia Wang and
Song Ye Theoretical study of the photochemical
reaction mechanism of
bicyclo[4.1.0]hept-2-ene upon direct
photolysis . . . . . . . . . . . . . . . 60--72
Daisuke Yamaki and
Koji Yasuda and
Kizashi Yamaguchi Determination of the Hubbard model
parameters by using the unrestricted
Hartree--Fock solutions, and improvement
of their energies . . . . . . . . . . . 73--81
Edelsys Codorniu-Hernández and
Ariel Mesa-Ibirico and
Richel Hernández-Santiesteban and
Luis A. Montero-Cabrera and
Francisco Martínez-Luzardo and
Jorge L. Santana-Romero and
Tobias Borrmann and
Wolf-D. Stohrer Essential amino acids interacting with
flavonoids: A theoretical approach . . . 82--104
Xiaoli Gong and
Zhengyu Zhou and
Dongmei Du and
Xiuli Dong and
Shuzhen Liu Density functional theory study of the
hydrogen bonding interaction of 1:1
complexes of serine with water . . . . . 105--117
S. A. Alexander and
R. L. Coldwell Erratum: Spectroscopic constants of
H$_2$ using Monte Carlo methods, S. A.
Alexander and R. L. Coldwell,
International Journal of Quantum
Chemistry (2004) \bf 100(6) 851--857 . . 118--118
M. Dehestani and
R. Islampour Effects of distortion--rotation of
potential energy surfaces on absorption
and resonance Raman cross sections of
\em trans-stilbene molecule . . . . . . 119--126
K. Anandan and
P. Kolandaivel and
R. Kumaresan Molecular structural conformations and
hydration of internally hydrogen-bonded
salicylic acid: Ab initio and DFT
studies . . . . . . . . . . . . . . . . 127--139
Bholanath Mandal Graph theoretical procedure for
obtaining analytical expressions of
eigenspectra of linear chains and cycles
with alternant vertex weights and same
edge weight: Application to some
complicated graphs . . . . . . . . . . . 140--148
Xue-Shen Liu and
Pei-Zhu Ding Numerical method based on Magnus
expansion and a new shooting method for
eigenvalues of Schrödinger equation . . . 149--156
Rui Yan Li and
Zhi Ru Li and
Di Wu and
Xi Yun Hao and
Ru Jiao Li and
Chia Chung Sun Long-range $ \pi $-type hydrogen bond in
dimers CH$_2$HF, CH$_2$OH$_2$O, and
CH$_2$ONH$_3$ . . . . . . . . . . . . . 157--166
Feng-Ling Liu and
Ling Peng and
Jian-Xia Zhao and
Shou-Qing Wang Theoretical study of two
C$_{50}$H$_{40}$ isomers with three
dodecahedrane cages sharing two
pentagons . . . . . . . . . . . . . . . 167--175
Hakan Günaydin and
Seyhan Salman and
Nurcan \cSenyurt Tüzün and
Duygu Avci and
Víktorya Avíyente Modeling the free radical polymerization
of acrylates . . . . . . . . . . . . . . 176--189
Xiaohua Yang and
Haiquan Hu and
Zhida Chen Effect of magnetic exchange, double
exchange, vibronic coupling, and
asymmetry on magnetic properties in
d$^2$ -- d$^3$ mixed-valence dimers . . 190--197
Shyh-Jong Chen and
Cheng Chen and
Yaw-Shun Hong Theoretical study of reaction channels
for the weakly bound complex systems
created with HF, CO$_2$, and various
amines . . . . . . . . . . . . . . . . . 198--214
W. S. Verwoerd Nonlinear optical constants of polymers
from molecular hyperpolarizabilities of
donor--acceptor molecules . . . . . . . 215--225
Denis Jacquemin and
Miroslav Medved' and
Eric A. Perp\`ete Linear phosphorus--boron chains: model
system with huge electronic first
hyperpolarizability . . . . . . . . . . 226--234
Anonymous Obituary: Jhon Mu-Shik . . . . . . . . . 235--235
H. K. Srivastava and
F. A. Pasha and
P. P. Singh Atomic softness-based QSAR study of
testosterone . . . . . . . . . . . . . . 237--245
Da W. Zhang and
John Z. H. Zhang Full quantum mechanical study of binding
of HIV-1 protease drugs . . . . . . . . 246--257
Chandan Kumar Mondal Photodetachment dynamics from
closed-shell anions in the presence of a
bichromatic field . . . . . . . . . . . 258--266
N. Aquino and
G. Campoy and
A. Flores-Riveros Accurate energy eigenvalues and
eigenfunctions for the two-dimensional
confined hydrogen atom . . . . . . . . . 267--277
Jesús Vigo-Aguiar and
T. E. Simos Review of multistep methods for the
numerical solution of the radial
Schrödinger equation . . . . . . . . . . 278--290
Ling Guo and
Hai-Shun Wu and
Zhi-Hao Jin First-principles investigation of
structure and stability of Al$_n$N$_m$
clusters . . . . . . . . . . . . . . . . 291--298
Ruiyan Li and
Zhiru Li and
Di Wu and
Xiyun Hao and
Rujiao Li and
Chiachung Sun Long-range $ \pi $-type hydrogen bond in
the dimers CH$_2$O HF, CH$_2$OH$_2$O,
and CH$_2$ONH$_3$ . . . . . . . . . . . 299--307
Henk Buck Different models for phosphate anion
shielding in DNA duplexes: An
elaboration with ab initio and molecular
mechanics calculations . . . . . . . . . 308--313
Prabhat K. Sahu and
Shyi-Long Lee Many-body interactions of carbon
monoxide cyclic oligomers: A
computational study . . . . . . . . . . 314--321
V. Nirmala and
P. Kolandaivel Density functional studies on
hydrogen-bonded clusters of hydrogen
halides and the interaction on halide
anions . . . . . . . . . . . . . . . . . 322--331
Rifaat Hilal and
Ahmed A. Abdel Khalek and
Shabaan A. K. Elroby Theoretical investigation of the proton
affinities of benzazoles in the gas
phase and in solution . . . . . . . . . 332--343
Zexing Cao and
Zhaohui Zhou and
Huilin Wan and
Qianer Zhang Enzymatic and catalytic reduction of
dinitrogen to ammonia: Density
functional theory characterization of
alternative molybdenum active sites . . 344--353
G.-M. Rignanese and
X. Rocquefelte and
X. Gonze and
Alfredo Pasquarello Erratum: Titanium oxides and silicates
as high-$ \kappa $ dielectrics: A
first-principles investigation by G.-M.
Rignanese, X. Rocquefelte, X. Gonze,
Alfredo Pasquarello . . . . . . . . . . 354--354
Wen-Hsin Lin and
Chih-Chiang Tu and
Shyi-Long Lee Theoretical studies of growth mechanism
of small fullerene cage C$_24$
(D$_{6d}$)$^+$ . . . . . . . . . . . . . 355--368
L. Chaos-Cador and
E. Ley-Koo Two-dimensional hydrogen atom confined
in circles, angles, and circular sectors 369--387
Aparna Saha and
Pranab Sarkar Effects of thermal modulation on
tunneling through a fluctuating barrier
in presence of bichromatic
electromagnetic field . . . . . . . . . 388--393
M. Alcolea Palafox and
M. Gill and
N. J. Nunez and
V. K. Rastogi and
Lalit Mittal and
Rekha Sharma Scaling factors for the prediction of
vibrational spectra. II. The aniline
molecule and several derivatives . . . . 394--421
Jian-Guo Zhang and
Qian Shu Li and
Shao-Wen Zhang Triplet potential energy surface for
BH$_2$N: A DFT study . . . . . . . . . . 422--431
A. S. Shalabi and
M. A. Kamel and
H. Y. Ammar Theoretical study of laser light
generation and color image formation:
F$_{A1}$:Cs$^+$ and F$_{A2}$:Li$^+$
centers at the low coordination (100)
and (110) surfaces of AgCl and AgBr . . 432--448
Rifaat Hilal and
Shabaan A. K. Elroby DFT investigation of sites of
protonation of antitumor of
2-(4-aminophenyl)benzazoles in the gas
phase and in solution . . . . . . . . . 449--459
Aurelio Evangelista-Lara and
Patricia Guadarrama Theoretical evaluation of the
nanocarrier properties of two families
of functionalized dendrimers . . . . . . 460--470
Erkki Brandas and
Rogério Custodio and
Sylvio Canuto Preface proceedings of the XII Brazilian
Symposium of Theoretical Chemistry . . . 471--471
Anonymous List of participants . . . . . . . . . . 472--492
M. D. de Andrade and
K. C. Mundim and
L. A. C. Malbouisson GSA algorithm applied to electronic
structure: Hartree--Fock--GSA method . . 493--499
Carlile C. Lavor and
Thiago Messias Cardozo and
Marco Antonio Chaer Nascimento Using an interval branch-and-bound
algorithm in the Hartree--Fock method 500--504
D. L. Nascimento and
A. L. A. Fonseca and
O. Portilho Determination of the helium atom ground
state through the Hamilton--Jacobi
equation . . . . . . . . . . . . . . . . 505--508
Yuji Takahata and
Delano P. Chong Estimation of Hammett sigma constants of
substituted benzenes through accurate
density-functional calculation of
core-electron binding energy shifts . . 509--515
E. Orestes and
A. B. F. da Silva and
K. Capelle Energy lowering of current-carrying
single-particle states in open-shell
atoms due to an exchange-correlation
vector potential . . . . . . . . . . . . 516--522
L. G. M. De Macedo and
N. H. Morgon and
R. L. A. Haiduke and
R. C. Barbosa and
A. B. F. Da Silva New adapted Gaussian basis sets for the
relativistic closed shell atoms from
helium to barium generated with the
generator coordinate Dirac--Fock method 523--528
R. L. A. Haiduke and
L. G. M. de Macedo and
R. C. Barbosa and
N. H. Morgon and
A. B. F. da Silva Relativistic Gaussian basis sets
obtained with a polynomial version of
the generator coordinate Dirac--Fock
method: Ionization energies of some
closed-shell atomic systems . . . . . . 529--536
Alessandra F. Albernaz Vilela and
Ricardo Gargano and
Geraldo Magela e Silva Linking model Hamiltonians to ab initio
and semiempirical methods in
descriptions of impurities in conjugated
polymers . . . . . . . . . . . . . . . . 537--542
Paulo Henrique Vales Guimarães and
Geraldo Magela e Silva Quantum-controlled NOT gate made of
coupled polyacetylene chains . . . . . . 543--549
Elton A. S. Castro and
João B. L. Martins Theoretical study of kaolinite . . . . . 550--556
Ivana Zanella and
A. Fazzio and
Antônio J. R. Da Silva Electronic and structural properties of
C$_{59}$Si on the monohydride Si(100)
surface . . . . . . . . . . . . . . . . 557--561
Maria Matos and
Anivaldo X. Souza Electronic structure analysis of two
crystalline phases of Fe$_3$O$_2$BO$_3$ 562--571
Wagner M. Faustino and
Severino A. Junior and
Larry C. Thompson and
Gilberto F. De Sá and
Oscar L. Malta and
Alfredo M. Simas Theoretical and experimental
luminescence quantum yields of
coordination compounds of trivalent
europium . . . . . . . . . . . . . . . . 572--579
M. S. C. Câmara and
M. F. C. Gurgel and
S. R. Lazaro and
T. M. Boschi and
P. S. Pizani and
E. R. Leite and
A. Beltran and
E. Longo Room temperature photoluminescence of
the Li$_2$ZnTi$_3$O$_8$ spinel:
Experimental and theoretical study . . . 580--587
R. Giro and
M. J. Caldas and
D. S. Galvão Band gap engineering for
poly($p$-phenylene) and
poly($p$-phenylene vinylene) copolymers
using the tight-binding approach . . . . 588--596
Paulo Henrique Alves Guimarães and
Geraldo Magela e Silva Structural phases of coupled
polyacetylene chains with impurities . . 597--603
Alexandre Naves de Brito and
Geraldo Magela e Silva Dynamic interaction between polarons and
torsional vibrations in conjugated
polymers . . . . . . . . . . . . . . . . 604--609
B. J. Costa Cabral The vibrational structure of the OH
radical in solid argon: A
transfer-matrix path-integral approach 610--616
Nei Marçal and
Bernardo Laks Theoretical investigation of optical
properties in
oligo(trans-1,2-di(2-thienyl) ethylene) 617--624
A. E. de A. Machado and
A. A. S. da Gama Large first hyperpolarizabilities of
substituted aniline oligomers . . . . . 625--631
Luciano N. Vidal and
Pedro A. M. Vazquez Determination of ab initio absolute
Raman excitation profiles using linear
response theory . . . . . . . . . . . . 632--648
Orlando Roberto-Neto and
Subhas Chakravorty and
Francisco B. C. Machado Coupled-cluster study of the equilibrium
geometry and harmonic vibrational
frequencies of the methyl radical . . . 649--653
Roberto Rivelino and
Sylvio Canuto Theoretical investigation of hydrogen
bonding in lactonitrile--water complexes 654--658
Patrícia R. P. Barreto and
Alessandra F. A. Vilela and
Ricardo Gargano Thermochemistry of molecules in the
B/F/H/N system . . . . . . . . . . . . . 659--684
Patrícia R. P. Barreto and
Alessandra F. A. Vilela and
Ricardo Gargano Theoretical study of the reactions
BF$_3$ + BX, where X = H or N . . . . . 685--694
Alessandra F. A. Vilela and
Ricardo Gargano and
Patrícia R. P. Barreto Quasi-classical dynamical properties and
reaction rate of the Na + HF system on
two different potential energy surfaces 695--702
A. M. C. Sobrinho and
M.-T. Lee Elastic and absorption cross sections
for electron--carbon monosulfide
collisions . . . . . . . . . . . . . . . 703--710
Angelo M. Maniero and
Paulo H. Acioli Full configuration interaction
pseudopotential determination of the
ground-state potential energy curves of
Li$_2$ and LiH . . . . . . . . . . . . . 711--717
Karla S. Troche and
Scheila F. Braga and
Vitor R. Coluci and
Douglas S. Galvão Carcinogenic classification of
polycyclic aromatic hydrocarbons through
theoretical descriptors . . . . . . . . 718--730
K. C. Weber and
K. M. Honório and
S. L. Da Silva and
R. Mercadante and
A. B. F. da Silva Selection of quantum chemical
descriptors by chemometric methods in
the study of antioxidant activity of
flavonoid compounds . . . . . . . . . . 731--737
F. P. Rosselli and
C. N. Albuquerque and
A. B. F. da Silva Quantum chemical and statistical study
of megazol-derived compounds with
trypanocidal activity . . . . . . . . . 738--748
C. Arantes and
M. T. De Araujo and
A. G. Taranto and
J. W. De M.Carneiro Relative stability of radicals derived
from artemisinin: A semiempirical and
DFT study . . . . . . . . . . . . . . . 749--762
Alexandre N. M. Carauta and
José Walkimar de M. Carneiro and
Claudio A. Téllez Soto Conformational and vibrational study of
di-n-propyl and di-i-propylphosphonates
by MM/QM method . . . . . . . . . . . . 763--774
Y. L. Teng and
Y. H. Kan and
Z. M. Su and
Y. Liao and
L. K. Yan and
Y. J. Yang and
R. S. Wang Luminescent compounds diphenylboron
analogs of Alq$_3$ and its methyl
substituents: A theoretical
investigation of their electronic and
spectroscopic properties . . . . . . . . 775--780
Hasan Karabiyik and
Muhíttín Aygün Generalized formulation of quantum and
classical crystallography using Green's
functions . . . . . . . . . . . . . . . 781--791
Vassilios Fessatidis and
Jay D. Mancini and
Samuel P. Bowen and
William J. Massano A canonical sequence approach to the $ E
\otimes \epsilon $ Jahn--Teller effect 792--797
I. Mayer and
A. Hamza Atomic decomposition of identity:
General formalism for population
analysis and energy decomposition . . . 798--807
Lulu Huang and
Lou Massa and
Jerome Karle Kernel energy method illustrated with
peptides . . . . . . . . . . . . . . . . 808--817
Eugene S. Kryachko On the original proof by reductio ad
absurdum of the Hohenberg--Kohn theorem
for many-electron Coulomb systems . . . 818--823
Avner Fleischer and
Ashish Kumar Gupta and
Nimrod Moiseyev Dynamical symmetry analysis of
ionization and harmonic generation of
atoms in bichromatic laser pulses . . . 824--840
A. Bende and
S. Suhai BSSE-corrected geometry and harmonic and
anharmonic vibrational frequencies of
formamide--water and
formamide--formamide dimers . . . . . . 841--853
John W. Kenney III and
Jerry A. Boatz and
Heidi A. Terrill Vosbein Theory of Monte Carlo simulations of the
magnetic circular dichroism spectra of
alkali metal/rare gas systems . . . . . 854--865
Kah Chun Lau and
Mrinalini Deshpande and
Ranjit Pati and
Ravindra Pandey A theoretical study of electronic and
vibrational properties of neutral,
cationic, and anionic B$_{24}$ clusters 866--874
Mohamed Elshakre Ab initio study of guanine tautomers in
the S$_0$ and D$_0$ states . . . . . . . 1--15
Hasan Karabulut and
Mestan Kalay Distributed Gaussian discrete variable
representation . . . . . . . . . . . . . 16--28
Rocío Meza and
Bárbara Gordillo and
Marcelo Galván Local HSAB principle in the conjugate
addition of $p$-substituted thiophenols
to cyclohexenone . . . . . . . . . . . . 29--37
Gian Luigi Bendazzoli Variational CI techniques for computing
dispersion constants . . . . . . . . . . 38--51
Rudolf Zahradník and
Libu\vse \vSroubková Formation and physical characteristics
of van der Waals molecules, cations, and
anions: Estimates of complete basis set
values . . . . . . . . . . . . . . . . . 52--63
K. Kavitha and
P. Venuvanalingam Low-lying stepwise paths for ethylene
1,3-dipolar cycloadditions: A DFT study 64--78
Fancui Meng and
Huanjie Wang and
Weiren Xu and
Chengbu Liu Substituent effect of large conjugate
groups on the DNA base pair derivatives:
Density functional study . . . . . . . . 79--86
F. A. Pasha and
H. K. Srivastava and
P. P. Singh QSAR study of estrogens with the help of
PM3-based descriptors . . . . . . . . . 87--100
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 101--101
R. A. Evarestov and
V. P. Smirnov and
D. E. Usvyat Wannier functions and chemical bonding
in a slab model: MgO (001) and TiO$_2$
(110) surfaces . . . . . . . . . . . . . 102--109
R. A. Evarestov and
V. P. Smirnov and
I. I. Tupitsyn and
D. E. Usvyat Local characteristics of the electronic
structure of MgO: LCAO and plane-wave
calculations . . . . . . . . . . . . . . 110--113
K. K. Kalninsh and
A. F. Podolsky Structure of charge-transfer reaction
complexes in anionic polymerization of
isoprene: Quantum chemical calculations 114--125
A. Yu Zakharov and
M. A. Zakharov and
V. V. Lebedev Generalized lattice model of
multicomponent equilibrium and
nonequilibrium systems . . . . . . . . . 126--132
A. Yu. Zakharov and
M. A. Zakharov and
A. L. Udovsky and
H. A. J. Oonk Statistical thermodynamics of binary
systems with variable valent states of
one of the components . . . . . . . . . 133--142
E. I. Yuryeva and
R. N. Pletney and
A. V. Skripov Electronic structure, chemical binding,
and elastic properties of M--H
interactions as calculated by the $
X_\alpha $--DV method . . . . . . . . . 143--147
Vladimir V. Krasilnikov and
Serge E. Savotchenko and
Alexander N. Nemtsev Conditions and numerical simulation of
dissipative structure formation in
imperfect double-component
reaction-diffusion systems . . . . . . . 148--156
Vladimir I. Pupyshev Jahn--Teller theorem and nodal points of
wave functions . . . . . . . . . . . . . 157--166
A. V. Luzanov and
O. A. Zhikol Collectivity, shell openness indices,
and complexity measures of
multiconfigurational states:
Computations within full CI scheme . . . 167--180
A. I. Ermakov and
V. Y. Mashutin and
A. V. Vishnjakov Forms of adsorption and transition
states of oxidation of carbon monoxide
by molecular oxygen and dissociation of
nitrogen monooxide, catalyzed by
monovalent copper . . . . . . . . . . . 181--188
S. S. Khohlova and
N. G. Lebedev and
S. L. Bondarev and
V. N. Knyukshto and
A. A. Turban and
V. A. Mikhailova and
A. I. Ivanov Electronic structure of laser dye DCM
and its derivatives . . . . . . . . . . 189--196
S. P. Dolin and
A. A. Levin and
T. Yu. Mikhailova and
M. V. Solin and
A. B. Gavriluyk and
E. V. Polyakov Pseudospin Hamiltonian parameters
evaluated with regard to alkali metal
ions in K$_3$ (H/D)(SO$_4$)$_2$
materials . . . . . . . . . . . . . . . 197--202
A. V. Nemukhin and
A. Yu. Rogachev and
S. V. Konyukhov and
A. V. Bochenkova and
A. A. Granovsky QM/MM modeling of the structures and
properties of the $ \beta
$-diketonate--based lanthanide complexes 203--213
Nikolai F. Stepanov and
Alexei A. Kubasov and
Yaroslav V. Tikhii Properties of methanol bound to a defect
of zeolitic structure . . . . . . . . . 214--222
A. V. Titov and
N. S. Mosyagin and
A. N. Petrov and
T. A. Isaev Two-step method for precise calculation
of core properties in molecules . . . . 223--239
Alexandre R. F. Carvalho and
André Melo Energy partitioning in association
processes . . . . . . . . . . . . . . . 240--248
V. S. Gurin Endofullerenes with small silver and
copper clusters . . . . . . . . . . . . 249--255
Alexey N. Volkov and
Alexey Y. Timoshkin and
Andrew V. Suvorov Pathways of electrophilic aromatic
substitution reactions catalyzed by
group 13 trihalides: An ab initio study 256--260
Alexei V. Arbuznikov and
Martin Kaupp Localized hybrid exchange-correlation
potentials for Kohn--Sham DFT
calculations of NMR and EPR parameters 261--271
Zden\vek Slanina and
Shyi-Long Lee and
Ludwik Adamowicz and
Filip Uhlík and
Shigeru Nagase Computed structure and energetics of
La@C$_{60}$ . . . . . . . . . . . . . . 272--277
Qiwen Teng and
Shi Wu Electronic structures and spectra for
triepoxides of fullerene C$_{78}$O$_3$ 279--285
K. Anandan and
P. Kolandaivel and
R. Kumaresan Quantum chemical studies on molecular
structural conformations and hydrated
forms of salicylamide and
O-hydroxybenzoyl cyanide . . . . . . . . 286--298
B. Weiner and
J. V. Ortiz Correlated one-electron wave functions 299--327
Imre Berente and
Gábor Náray-Szabó Energy decomposition scheme for combined
ab initio quantum mechanical /molecular
mechanical methods . . . . . . . . . . . 328--334
Abraham Reyes and
Lioudmila Fomina and
Lev Rumsh and
Serguei Fomine Are water--aromatic complexes always
stabilized due to $ \pi $--H
interactions? LMP2 study . . . . . . . . 335--341
Valentin Gogonea Potential energy surface of the reaction
of imidazole with peroxynitrite: Density
functional theory study . . . . . . . . 342--353
Valentin Monev and
Milena Spassova and
Beno\^\it Champagne Charge distributions in polyacetylene
chains containing a positively charged
defect . . . . . . . . . . . . . . . . . 354--366
Lai-Cai Li and
Ping Deng and
Yuan-Qiang Zhu and
Dong Zha and
An-Min Tian and
Ming-Hou Xu and
Ning-Bew Wong Theoretical study on the reaction
mechanism and thermodynamics of tin
oxidation by oxygen species and chlorine
species . . . . . . . . . . . . . . . . 367--372
Aihua Zhang and
Kun Liu and
Lan Li and
Siyu Ma and
Zonghe Li Theoretical study of the ring-closing
reaction of 5$^\prime $-AMP to cAMP and
H$_2$O in the gas phase . . . . . . . . 373--378
Yuri Alexeev and
Theresa L. Windus and
Chang-Guo Zhan and
David A. Dixon Yuri Alexeev, Theresa L. Windus,
Chang-Guo Zhan, David A. Dixon, Erratum
to ``Accurate heats of formation and
acidities for H$_3$PO$_4$, H$_2$SO$_4$,
and H$_2$CO$_3$ from ab initio
electronic structure calculations,''
International Journal of Quantum
Chemistry (2005) 102(5) 775--784 . . . . 379--380
Aristides Mavridis Preface . . . . . . . . . . . . . . . . 381--381
Anonymous List of the participants . . . . . . . . 382--386
I. Huba\vc and
P. Mach and
S. Wilson Multireference Brillouin--Wigner coupled
cluster (MR-BWCC) theory applied to the
H8 model: Comparison with CCSD(T) theory 387--396
J. Maruani and
A. I. Kuleff and
D. P. Chong and
C. Bonnelle Ansatz for the evaluation of the
relativistic contributions to core
ionization energies in complex molecules
involving heavy atoms . . . . . . . . . 397--410
R. Lefebvre Transmissivity and degeneracy of
quasi-energies . . . . . . . . . . . . . 411--417
Z. Xiong and
M. I. Velgakis and
N. C. Bacalis Analytic atomic wave functions of NMCSCF
quality: Applications . . . . . . . . . 418--429
H. M. Quiney and
S. Wilson Literate programming in quantum
chemistry: A simple example . . . . . . 430--445
E. Charro and
I. Martín Complementary investigations using the
MCDF and RQDO methods . . . . . . . . . 446--457
Stavros Kardahakis and
Ji\vrí Pittner and
Petr \vCársky and
Aristides Mavridis Multireference configuration interaction
and coupled-cluster calculations on the
X\,$^3 \Sigma^-$, a\,$^1 \Delta $, and
b\,$^1 \Sigma^+$ states of the NF
molecule . . . . . . . . . . . . . . . . 458--467
I. G. Kaplan and
C. C. Díaz Comparative study of the electron
affinities of beryllium and magnesium
dimers and trimers . . . . . . . . . . . 468--474
Athanassios Nicolaides Effect of halogen substitution on p-
phenylenebiscarbene . . . . . . . . . . 475--481
Aristophanes Metropoulos Generation of the C$_2$H$_3$O$^+$ ion in
reactions of O($^3$P) with 2-butyne . . 482--485
Svetlana V. Malinovskaya Cooperative laser--electron--nuclear
processes: QED calculation of a spectrum
of electron--nuclear $ \gamma
$-transitions of a nucleus in the
neutral atom . . . . . . . . . . . . . . 486--490
Catalina Soriano-Correa and
Angélica Raya and
Juan F. Sánchez-Ruiz and
Rodolfo O. Esquivel Electronic and physicochemical
properties of selected nitrofurans: A
theoretical study . . . . . . . . . . . 491--496
Demeter Tzeli and
Aristides Mavridis CH(X\,$^2 \Pi $, a\,$^4 \Sigma^-$)
\ldots OH$_2$ and CH$_2$
(\~X\,$^3$B$_1$, ã\,$^1$A$_1$) \ldots
OH$_2$ interactions. A first principles
investigation . . . . . . . . . . . . . 497--511
Alexander V. Glushkov and
Svetlana V. Malinovskaya and
Iryna M. Shpinareva and
Valya P. Kozlovskaya and
Vlad I. Gura Quantum stochastic modeling energy
transfer and effect of rotational and
V-T relaxation on multiphoton excitation
and dissociation for CF$_3$Br molecules 512--516
A. M. Velasco and
I. Martín and
C. Lavín MQDO study of photoionization
cross-sections for carbon monoxide . . . 517--521
I. Martín and
E. Mayor and
A. M. Velasco Molecular quantum defect orbital (MQDO)
calculation of the photoionization of
CF$_3$X (X $=$ Br, I): Study of ligand
substitution effects . . . . . . . . . . 522--529
M. Telmini and
S. Bezzaouia and
Ch. Jungen R-matrix quantum defects of molecular
hydrogen . . . . . . . . . . . . . . . . 530--537
Andreas K. Theophilou and
Vitaly Glushkov DFT with effective potential expressed
as a mapping of the external potential:
Applications to closed-shell molecules 538--550
M. L. Senent and
M. Villa and
R. Domínguez-Gómez and
A. Fernández-Clavero Ab initio study of the far infrared
spectrum of glycine . . . . . . . . . . 551--561
Alexander V. Glushkov and
Sergey V. Ambrosov and
Andrey V. Loboda and
Elena P. Gurnitskaya and
Georgy P. Prepelitsa Consistent QED approach to calculation
of electron-collision excitation cross
sections and strengths: Ne-like ions . . 562--569
C. Coudray Ionization potentials of MgO clusters
containing a substitutional atom . . . . 570--577
Cornelia Kozmutza and
Ern\Ho Tfirst Theoretical investigation of weakly
interacting molecular systems using the
virial theorem . . . . . . . . . . . . . 578--585
Beno\^\it Champagne and
Yngve Öhrn Introduction: Modeling vibrational
spectroscopies . . . . . . . . . . . . . 587--588
Marcin Makowski and
Marek T. Pawlikowski Franck--Condon and Jahn--Teller effects
in the E state of (CO) molecule.
Resonance and preresonance Raman study
in terms of time-dependent density
functional theory: New insight into an
old story . . . . . . . . . . . . . . . 589--601
Anne Myers Kelley Resonance Raman and hyper-Raman
spectroscopy of organic chromophores for
second-order nonlinear optics . . . . . 602--615
Jun-Ho Choi and
Seungsoo Hahn and
Minhaeng Cho Amide I IR, VCD, and 2d IR spectra of
isotope-labeled $ \alpha $-helix in
liquid water: Numerical simulation
studies . . . . . . . . . . . . . . . . 616--634
R. Ponce Ortiz and
R. Malavé Osuna and
M. C. Ruiz Delgado and
J. Casado and
S. A. Jenekhe and
V. Hernandez and
J. T. Lopez Navarrete Spectroscopic and DFT studies of
donor--acceptor molecules containing
phenylquinoline and phenothiazine
moieties in various redox states . . . . 635--644
Stephen K. Wolff Analytical second derivatives in the
Amsterdam density functional package . . 645--659
Robert Zale\'sny and
Wojciech Bartkowiak Performance of the reduced-size
polarized Z3PolX basis set in
calculations of vibrational
polarizabilities, infrared, and Raman
intensities: Application to formaldehyde
molecule . . . . . . . . . . . . . . . . 660--666
Ove Christiansen and
Josep M. Luis Beyond vibrational self-consistent-field
methods: Benchmark calculations for the
fundamental vibrations of ethylene . . . 667--680
Juan F. Arenas and
Juan Soto and
Daniel Pelaez and
David J. Fernandez and
Juan C. Otero Understanding complex surface-enhanced
Raman scattering, using quantum chemical
calculations . . . . . . . . . . . . . . 681--694
Werner Hug and
Jacques Haesler Is the vibrational optical activity of
(R)-[$^2$H$_1$,$^2$H$_2$,$^2$H$_3$]-neopentane measurable? 695--715
Chiara Cappelli and
Stefano Corni and
Benedetta Mennucci and
Jacopo Tomasi and
Roberto Cammi Infrared linear dichroism in stretched
films: Quantum mechanical approach
within the polarizable continuum model 716--726
Olivier Quinet Vibrational spectroscopies: Description
of general analytical TDHF schemes for
their simulation . . . . . . . . . . . . 727--743
Chiara Cappelli and
Susanna Monti and
Antonio Rizzo Effect of the environment on vibrational
infrared and circular dichroism spectra
of (s)-proline . . . . . . . . . . . . . 744--757
Tetsuya Taketsugu and
Kiyoshi Yagi and
Mark S. Gordon A vibrational analysis of the
7-azaindole-water complex:
Anharmonicities using the quartic force
field . . . . . . . . . . . . . . . . . 758--772
Neil Gohaud and
Didier Begue and
Claude Pouchan Accurate vibrational spectra of
methylpotassium using a hybrid
CCSD(t)/b3LYP approach and a variational
treatment . . . . . . . . . . . . . . . 773--781
Jens Dreyer Density functional theory simulations of
two-dimensional infrared spectra for
hydrogen-bonded acetic acid dimers . . . 782--793
V. De Waele and
G. Buntinx and
J-P. Flament and
O. Poizat Asymmetric structure for the excited
S$_1$ state of 2,2$^\prime $-bipyridine
evidenced by picosecond time-resolved
resonance Raman experiments and ab
initio calculation . . . . . . . . . . . 794--807
Eudes E. Fileti and
Sylvio Canuto Calculated infrared spectra of
hydrogen-bonded methanol--water,
water--methanol, and methanol--methanol
complexes . . . . . . . . . . . . . . . 808--815
Magdalena Pecul and
Kenneth Ruud Ab initio calculation of vibrational
Raman optical activity . . . . . . . . . 816--829
A. Daniel Boese and
Wim Klopper and
Jan M. L. Martin Assessment of various density
functionals and basis sets for the
calculation of molecular anharmonic
force fields . . . . . . . . . . . . . . 830--845
Zsolt Szekeres and
Thomas Exner and
Paul G. Mezey Fuzzy fragment selection strategies,
basis set dependence and HF--DFT
comparisons in the applications of the
ADMA method of macromolecular quantum
chemistry . . . . . . . . . . . . . . . 847--860
Amlan K. Roy Studies on some singular potentials in
quantum mechanics . . . . . . . . . . . 861--870
Danny L. Yeager and
Manoj K. Mishra Algebraic modifications to second
quantization for non-Hermitian complex
scaled Hamiltonians with application to
a quadratically convergent
multiconfigurational self-consistent
field method . . . . . . . . . . . . . . 871--879
M. G. Marmorino Lower bounds to the Weizsäcker energy . . 880--884
S. Capozziello and
A. Lattanzi Chiral tetrahedrons as unitary
quaternions: Molecules and particles
under the same standard? . . . . . . . . 885--893
Kaushik Maji and
S. P. Bhattacharyya Quantum dynamics of relaxation of a pair
of coupled Morse oscillators: Effects of
mass and electrical asymmetries . . . . 894--902
A. N. Sil and
B. Saha and
P. K. Mukherjee Effect of dense plasma on the spectral
properties of hydrogenic ions . . . . . 903--910
Yuuichi Orimoto and
Kazunari Naka and
Yuriko Aoki NBO-based CI/MP through-space/bond
interaction analysis and its application
to stereoelectronic effects in S$_N$ 2
reactions . . . . . . . . . . . . . . . 911--918
R. Licona and
J. F. Rivas-Silva Ab initio density functional study of
MgO (001) surface with topological
defects . . . . . . . . . . . . . . . . 919--928
Zhixin Qian and
Viraht Sahni Exact electronic properties in the
classically forbidden region of a metal
surface . . . . . . . . . . . . . . . . 929--945
Mihai V. Putz Markovian approach of the electron
localization functions . . . . . . . . . 1--11
Dong-Xia Ma and
Neng-Wu Zheng and
Jing Fan Variational treatment on the energy of
the He-sequence ground state with
weakest bound electron potential model
theory . . . . . . . . . . . . . . . . . 12--17
Trilisa M. Perrine and
Rajat K. Chaudhuri and
Karl F. Freed Quadratic Padé approximants and the
intruder state problem of multireference
perturbation methods . . . . . . . . . . 18--33
Frank E. Harris Improving the efficiency of table-driven
CI . . . . . . . . . . . . . . . . . . . 34--36
Li-Kai Yan and
Zhong-Min Su and
Ke Tan and
Min Zhang and
Lun-Yu Qu and
Rong-Shun Wang Electronic properties of Strandberg
anions: A DFT study of
[X$_2$Mo$_5$O$_{23}$]$^{n-}$, (X =
P$^V$, S$^{VI}$, As$^V$, Se$^{VI}$), and
[(RP)$_2$Mo$_5$O$_{21}$]$^{4-}$ (R $=$
H, CH$_3$, C$_2$H$_5$) . . . . . . . . . 37--42
S. Midda and
N. C. Bera and
A. K. Das B3LYP density functional study on
spectroscopic properties of CuO$^-$ and
CuS$^-$ . . . . . . . . . . . . . . . . 43--47
Ling Qiu and
He Ming Xiao and
Xue Hai Ju and
Xue Dong Gong Theoretical study of the structures and
properties of cyclic nitramines:
Tetranitrotetraazadecalin (TNAD) and its
isomers . . . . . . . . . . . . . . . . 48--56
Jie Zhang and
Shengyu Feng and
Dacheng Feng and
Ju Xie Theoretical study of 1,2-rearrangement
in silylmethanethiol . . . . . . . . . . 57--65
Shu-Zhen Liu and
Hong-Qi Wang and
Zheng-Yu Zhou and
Xiu-Li Dong and
Xiao-Li Gong Theoretical study of helical structure
caused by chirality of cysteine dimer 66--73
Zs. Szekeres and
F. Bogár and
F. Bartha and
J. Ladik Geometry optimization of the cytosine
molecules in a cytosine stack using the
B3LYP crystal orbital method . . . . . . 74--78
Tomoya Takada and
Hiroto Tachikawa Hybrid DFT study of the hyperfine
coupling constants of methyl radicals in
model matrix lattices . . . . . . . . . 79--83
Anirban Panda and
Sambhu N. Datta Transport of excitation energy in a
molecular aggregate. VIII. Numerical
simulation of exciton processes in
thylakoid membrane . . . . . . . . . . . 84--98
Amlan K. Roy Erratum: Amlan K. Roy, ``Studies on some
singular potentials in quantum
mechanics,'' International Journal of
Quantum Chemistry (2005) \bf 104(6)
861--870 . . . . . . . . . . . . . . . . 99--99
Kaushik Maji and
S. P. Bhattacharyya Quantum dynamics of a system of coupled
nonlinear oscillators: Spectral and
information entropy-based analysis . . . 101--107
Xiaoling Luo and
Dianyong Tang and
Ming Li Computational investigation of enantio-
and regioselectivity of
rhodium-catalyzed asymmetric
hydroformylation of vinyl formate with
CHIRAPHOS-type ligand . . . . . . . . . 108--123
Weigen Yan and
Yeong-Nan Yeh and
Fuji Zhang On the matching polynomials of graphs
with small number of cycles of even
length . . . . . . . . . . . . . . . . . 124--130
Weigen Yan and
Yeong-Nan Yeh and
Fuji Zhang Ordering the complements of trees by the
number of maximum matchings . . . . . . 131--141
Y. F. Chang and
J. P. Zhang and
H. Sun and
B. Hong and
Z. An and
R. S. Wang Geometry and stability of fullerene
cages: C$_{24}$ to C$_{70}$ . . . . . . 142--147
Guo-Yong Fang and
Li-Na Xu and
Xin-Gen Hu and
Xin-Hua Li Density functional theory study of the
interaction between
3-nitro-1,2,4-triazole-5-one and ammonia 148--153
Guanghui Yang and
Li Yao and
Xin Zhang and
Qingtian Meng and
Ke-Li Han Theoretical study of the mechanism for
spin-forbidden quenching process
O($^1$D) $+$ CO$_2$ ($^1 \Sigma $) $
\rightarrow $ O($^3$P) $+$ CO$_2$ ($^1
\Sigma $) . . . . . . . . . . . . . . . 154--159
O. Eriksson and
J. M. Wills and
M. Colarieti-Tosti and
S. Leb\`egue and
A. Grechnev Many-body projector orbitals for
electronic structure theory of strongly
correlated electrons . . . . . . . . . . 160--165
K. R. S. Chandrakumar and
Tapan K. Ghanty and
Swapan K. Ghosh Ab initio studies on the polarizability
of lithium clusters: Some unusual
results . . . . . . . . . . . . . . . . 166--173
Claudio J. A. Mota and
Daniel L. Bhering and
Alejandro Ramírez-Solís Activation of alkanes on zeolites: A DFT
study of hydride abstraction and
dehydrogenation on extra-framework
aluminum species . . . . . . . . . . . . 174--185
Lianxiang Song and
Yuxiang Bu and
Ping Li Hydrogen bond character and proton
transfer behavior in water--thiophenol
clusters and their cation radicals:
Insight into water number size
dependence . . . . . . . . . . . . . . . 186--198
E. A. Boudreaux and
E. Baxter Erratum: E. A. Boudreaux and E. Baxter,
``More QR-SCMEH-MO calculations on group
VIB transition metal molecules, M$_2$ (M
$=$ Cr, Mo, W, Sg) valence and
valence-core effects,'' International
Journal of Quantum Chemistry (2004) \bf
100(6) 1170--1178 . . . . . . . . . . . 199--199
Bholanath Mandal and
Kakali Datta and
Manas Banerjee and
Asok K. Mukherjee Construction and utilisation of planar
graphs of two series of IPR fullerenes
through the use of threefold rotational
symmetry . . . . . . . . . . . . . . . . 201--208
Panchanan Puzari and
Biplab Sarkar and
Satrajit Adhikari Quantum dynamics of inelastic scattering
with a moving grid . . . . . . . . . . . 209--224
Masashi Gotoh and
Masanori Tachikawa and
Kotaro Ryuo and
Kotoku Sasagane and
Kazunari Suzuki and
Kazuhide Mori and
Shinichiro Nakamura The first and second derivative matrices
in the random phase approximation scheme
by using the Lagrangian technique . . . 225--231
V. Gineityte Localized molecular orbitals in the
Hückel model of perturbed alternant
hydrocarbons and their relation to the
charge--bond order matrix . . . . . . . 232--245
A. I. Panin Electronic Fock spaces: Phase prefactors
and new algebraic structure . . . . . . 246--259
Gustavo R. Silva and
Itamar Borges, Jr. and
Jose D. Figueroa-Villar DFT conformational studies of the HI-6
molecule . . . . . . . . . . . . . . . . 260--269
Dulal C. Ghosh and
Soma Bhattacharyya Computation of quantum mechanical
hybridization and dipole correlation of
the electronic structure of the
F$_3$B--NH$_3$ supermolecule . . . . . . 270--279
M. N. Huda and
A. K. Ray Ab initio study of molecular oxygen
adsorption on Pu (111) surface . . . . . 280--291
Kanda Nivesanond and
Anik Peeters and
Dirk Lamoen and
Christian Van Alsenoy Ab initio calculation of the interaction
energy in the P2 binding pocket of HIV-1
protease . . . . . . . . . . . . . . . . 292--299
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 301--301
Zoltán Varga and
Attila Kovács Hydrogen bonding in peptide secondary
structures . . . . . . . . . . . . . . . 302--312
Fillmore Freeman and
Bagrat A. Shainyan Relative energies of conformations and
sulfinyl oxygen-induced
pentacoordination at silicon in 4-bromo-
and 4,4-dibromo-4-silathiacyclohexane
1-oxide: A computational study . . . . . 313--324
A. Michalkova and
L. D. Johnson and
L. Gorb and
O. A. Zhikol and
O. V. Shishkin and
J. Leszczynski Theoretical study of adsorption of
methyl tert-butyl ether on broken clay
minerals surfaces . . . . . . . . . . . 325--340
Peter Politzer and
Yuguang Ma and
Pat Lane and
Monica C. Concha Computational prediction of standard
gas, liquid, and solid-phase heats of
formation and heats of vaporization and
sublimation . . . . . . . . . . . . . . 341--347
Zuhail Sainudeen and
Paresh Chandra Ray Nonlinear optical properties of ionic
NLO chromophores: An attempt to bridge
the gap between computation and
experiment . . . . . . . . . . . . . . . 348--358
Jian-Ge Zhou and
Frank Hagelberg Adsorption of 1-propanol on the Si(100)
surface . . . . . . . . . . . . . . . . 359--367
N. U. Zhanpeisov and
S. Nishio and
H. Fukumura Density functional theory study of
vibrational properties of the
3,4,9,10-perylene tetracarboxylic
dianhydride (PTCDA) molecule: IR, Raman,
and UV-vis spectra . . . . . . . . . . . 368--375
N. U. Zhanpeisov and
K. Ohta and
S. Kajimoto and
J. Hobley and
K. Hatanaka and
H. Fukumura Density functional theory study of the
origin of IR and Raman band shifts in
H-bond complexes of triethylamine with
water . . . . . . . . . . . . . . . . . 376--386
M. K. Shukla and
Jerzy Leszczynski Time-dependent density functional theory
(TD-DFT) study of the excited state
proton transfer in hypoxanthine . . . . 387--395
Ming-Ju Huang and
Ken S. Lee and
Sharon J. Hurley Nuclear magnetic resonance spectral
analysis and molecular properties of
berberine . . . . . . . . . . . . . . . 396--409
Morgan E. Lawrenz and
E. A. Salter and
Andrzej Wierzbicki and
W. J. Thompson Molecular modeling study of binding to
the catalytic site of PDE4 enzymes by a
novel class of inhibitors . . . . . . . 410--415
Fillmore Freeman and
Christine Fang and
David V. Hoang and
Khue M. Trinh Density functional theory study of the
relative energies and structures of the
chair, twist, and boat conformations of
stannacyclohexane,
1-methylstannacyclohexane, and
1,1-dimethylstannacyclohexane . . . . . 416--428
Tomekia M. Simeon and
Ilya Yanov and
Jerzy Leszczynski Ab initio quantum chemical studies of
fullerene molecules with substitutes
C$_{59}$X [X $=$ Si, Ge, Sn],
C$_59$X$^-$ [X $=$ B, Al, Ga, In], and
C$_59$X [X $=$ N, P, As, Sb] . . . . . . 429--436
Ali G. Abo-Riziq and
John E. Bushnell and
Bridgit Crews and
Michael P. Callahan and
Louis Grace and
Mattanjah S. De Vries Discrimination between diastereoisomeric
dipeptides by IR--UV double resonance
spectroscopy and ab initio calculations 437--445
Ramaiyer Venkatraman and
Paresh Chandra Ray and
Frank R. Fronczek and
Jagdish P. Singh Structure and nonlinear optical
properties of the HMT--CDA 1:1 adduct:
Experimental and DFT approach . . . . . 446--452
Shi-Hai Dong and
Chang-Yuan Chen and
M. Lozada-Cassou Quantum properties of complete solutions
for a new noncentral ring-shaped
potential . . . . . . . . . . . . . . . 453--462
George A. Hagedorn and
Julio H. Toloza Exponentially accurate quasimodes for
the time-independent Born--Oppenheimer
approximation on a one-dimensional
molecular system . . . . . . . . . . . . 463--477
Fahrettin Gogtas and
Niyazi Bulut and
Sinan Akpinar Quantum wave packet calculation of
reaction probabilities, cross sections,
and rate constants for the C($^1$D) + HD
reaction . . . . . . . . . . . . . . . . 478--484
Mohammad Reza Darafsheh and
Ali Reza Ashrafi and
Arash Darafsheh Computing the full nonrigid group of
tetra-tert-butyltetrahedrane using
wreath product . . . . . . . . . . . . . 485--492
D\vzevad Belki\'c and
Karen Belki\'c Fast Padé transform for optimal
quantification of time signals from
magnetic resonance spectroscopy . . . . 493--510
Hsiu-Yao Cheng and
Shyang Chang Density functional theory of the
iron--nitrosyl $ (S = 3 / 2) $ complex 511--517
Víctor M. Ramírez-Ramírez and
Ignacio Nebot-Gil Theoretical study of the formation
reaction of the methyl vinyl ketone: A
conformational approach . . . . . . . . 518--526
Hao Sun and
Yi-Zhen Tang and
Zhan-Liang Wang and
Xiu-Mei Pan and
Ze-Sheng Li and
Rong-Shun Wang DFT investigation of the mechanism of
CH$_2$CO + O($^3$P) reaction . . . . . . 527--532
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 533--533
Jean-Marie André In memory of Carl Moser . . . . . . . . 534--534
Anonymous List of participants . . . . . . . . . . 535--552
Denis Jacquemin and
Eric A. Perp\`ete and
Jean-Marie André NLO response of polymethineimine and
polymethineimine/polyacetylene
conformers: Assessment of electron
correlation effects . . . . . . . . . . 553--563
Jonathan C. Boettger and
Asok K. Ray Relativistic LCGTO-FF calculations of
quantum-size effects in plutonium films 564--570
Hidemi Nagao and
Hiroyuki Kawabe Theoretical studies on effective
interactions in two-band system . . . . 571--579
Matthew D. Liptak and
George C. Shields Comparison of density functional theory
predictions of gas-phase deprotonation
data . . . . . . . . . . . . . . . . . . 580--587
Ayumu Sugiyama and
Kimikazu Sugimori and
Tomofumi Shuku and
Taichi Nakamura and
Hiroaki Saito and
Hidemi Nagao and
Hiroyuki Kawabe and
Kiyoshi Nishikawa Electronic structure of the active site
with two configurations of azurin . . . 588--595
Kimikazu Sugimori and
Tomoya Ito and
Hidemi Nagao and
Kiyoshi Nishikawa Theoretical study of multiphoton
processes in diatomic molecules . . . . 596--604
Shusuke Yamanaka and
Ryo Takeda and
Mitsuo Shoji and
Yasutaka Kitagawa and
Hiroaki Honda and
Kizashi Yamaguchi Quantum spin correction scheme for ab
initio spin-unrestricted solutions:
Multiple bonds case . . . . . . . . . . 605--614
Masahiro Takahata and
Mitsuo Shoji and
Hiroya Nitta and
Ryo Takeda and
Shusuke Yamanaka and
Mitsutaka Okumura and
Masayoshi Nakano and
Kizashi Yamaguchi Quantum dynamics in high-spin molecules,
spin dendrimers, and spin lattices . . . 615--627
M. Shoji and
K. Koizumi and
Y. Kitagawa and
S. Yamanaka and
T. Kawakami and
M. Okumura and
K. Yamaguchi Theory of chemical bonds in
metalloenzymes II: Hybrid-DFT studies in
iron--sulfur clusters . . . . . . . . . 628--644
Akifumi Oda and
Hidemi Nagao and
Yasutaka Kitagawa and
Yasuteru Shigeta and
Mitsuo Shoji and
Hiroya Nitta and
Mitsutaka Okumura and
Kizashi Yamaguchi Search for the ground states of Ising
spin clusters by using the genetic
algorithms . . . . . . . . . . . . . . . 645--654
Takashi Kawakami and
Takeshi Taniguchi and
Tomohiro Hamamoto and
Yasutaka Kitagawa and
Mitsutaka Okumura and
Kizashi Yamaguchi Possibilities of molecule-based
spintoronics of DNA wires, sheets, and
related materials . . . . . . . . . . . 655--671
Xiangzhu Li and
Josef Paldus Recursive generation of natural orbitals
in a truncated orbital space . . . . . . 672--678
K. Capelle and
Valter L. Líbero Spin-density functional theory: Some
open problems and application to
inhomogeneous Heisenberg models . . . . 679--686
S. Yamanaka and
K. Koizumi and
Y. Kitagawa and
T. Kawakami and
M. Okumura and
K. Yamaguchi Chemical bonding, less screening, and
Hund's rule revisited . . . . . . . . . 687--700
N. H. March Relativistic density functional theory
posed in terms of difference equations 701--708
Enrico Clementi and
Giorgina Corongiu Comments on computational chemistry:
From diatomic molecules to large
biochemical systems . . . . . . . . . . 709--730
J. J. Peña and
M. A. Romero-Romo and
J. Morales and
J. L. López-Bonilla Exactly solvable combined potentials and
their isospectral partners from SUSY . . 731--739
Daniel E. Bacelo and
R. C. Binning, Jr. Theoretical modeling of the peroxide
stretch in H$_2$O$_2$, F$_2$O$_2$, and
Fe$_2$O$_4$ . . . . . . . . . . . . . . 740--749
Minaru Kawamura and
Takuji Morimoto and
Takashi Kumaya and
Ryuichi Sawae and
Kenichi Takarabe and
Yoshinori Manmoto Experimental investigation of
decoherence in maximally entangled mixed
states . . . . . . . . . . . . . . . . . 750--757
Yoshiyuki Mori and
Ryuichi Sawae and
Minaru Kawamura and
Toshio Sakata and
Kenichi Takarabe Quantum circuits for an effective pure
state in NMR quantum computer . . . . . 758--761
A. Salam Generalized expressions for resonant
excitation transfer and retarded
dispersion energy shifts obtained using
multipolar quantum electrodynamics . . . 762--766
J. T. Alford and
B. A. Landis and
J. W. Mintmire Theoretical elastic properties of
single-walled carbon nanotubes . . . . . 767--771
S. L. Elizondo and
J. W. Mintmire Simulations of metal nanowires . . . . . 772--780
William H. Adams Convergence radii of five intermolecular
perturbation theories applied to the
interaction between two hydrogen atoms 781--793
J. Récamier and
W. L. Mochán and
J. Maytorena Nonlinear response of a deformed
oscillator . . . . . . . . . . . . . . . 794--802
J. V. Ortiz An efficient, renormalized self-energy
for calculating the electron binding
energies of closed-shell molecules and
anions . . . . . . . . . . . . . . . . . 803--808
James W. King and
Stephen P. Molnar Structural connotations of bioactivity
in a series of organophosphinates . . . 809--816
M. Borgh and
M. Toreblad and
M. Koskinen and
M. Manninen and
S. Åberg and
S. M. Reimann Correlation and spin polarization in
quantum dots: Local spin density
functional theory revisited . . . . . . 817--825
Dominik Gront and
Ulrich H. E. Hansmann and
Andrzej Kolinski Exploring protein energy landscapes with
hierarchical clustering . . . . . . . . 826--830
Giorgina Corongiu HF--HL method: Combination of
Hartree--Fock and Heitler--London
approximations . . . . . . . . . . . . . 831--838
A. V. Larin and
C. Hansenne and
D. N. Trubnikov and
D. P. Vercauteren Evaluation of electric field within
pores of aluminophosphate sieves . . . . 839--856
Frank E. Harris Recurrence relations for matrix elements
of few-body correlated wave functions 857--865
Johan Ulander and
Anders Broo Use of empirical correction terms in
calculating ionization constants . . . . 866--874
Jacek Korchowiec and
Feng Long Gu and
Yuriko Aoki Elongation method at restricted
open-shell Hartree--Fock level of theory 875--882
Richard H. Squire and
Norman H. March Quantum phase transitions and
superconductivity: Proposal for the
phase diagram of alkali-doped fullerides
and by universality HTSC including
Wigner solids . . . . . . . . . . . . . 883--897
Natcha Injan and
Narong Pannorad and
Michael Probst and
Jumras Limtrakul Pyridine adsorbed on H-Faujasite
zeolite: Electrostatic effect of the
infinite crystal lattice calculated from
a point charge representation . . . . . 898--905
Markus Büttiker and
David Sánchez Interaction-induced magnetic field
asymmetry of nonlinear mesoscopic
electrical transport . . . . . . . . . . 906--913
Joshua J. McClellan and
Thomas F. Hughes and
Rodney J. Bartlett Application of the transfer Hamiltonian
formalism to high-energy model systems 914--920
Yuriy G. Khait and
Mark R. Hoffmann Table-CI with macroconfiguration
approach for describing electronic
states of molecules in intense radiation
fields . . . . . . . . . . . . . . . . . 921--928
Stanislav Ked\vzuch and
Matú\vs Milko and
Jozef Noga Alternative formulation of the matrix
elements in MP2-R12 theory . . . . . . . 929--936
Gustavo Pierdominici-Sottile and
Julián Echave and
Juliana Palma Quantum study of the structure of the
active site of methylamine dehydrogenase 937--945
Frank E. Harris Mathematical Methods and Symbolic
Calculation in Chemistry and Chemical
Biology --- Introduction . . . . . . . . 1--2
Frank H. Stillinger Perspective: An historical perspective 3--3
Silviu Guiasu Using symbolic computing in building
probabilistic models for atoms . . . . . 4--26
R. D. Muhandiramge and
J. B. Wang Spin-adapted states: A basis for quantum
dot structure calculation . . . . . . . 27--53
Frank E. Harris and
Hendrik J. Monkhorst Integrals for fully correlated Gaussians
in relative coordinates . . . . . . . . 54--64
Hassan Safouhi and
Ahmed Bouferguene Symbolic programming language in
molecular multicenter integral problem 65--78
Piotr Piecuch and
So Hirata and
Karol Kowalski and
Peng-Dong Fan and
Theresa L. Windus Automated derivation and parallel
computer implementation of renormalized
and active-space coupled-cluster methods 79--97
S. Fritzsche Application of point-group symmetries in
chemistry and physics: A
computer-algebraic approach . . . . . . 98--129
Christophe Iung and
Fabien Gatti Polyspherical parametrization of an
N-atom system: Principles and
applications . . . . . . . . . . . . . . 130--151
Desheng Wang and
Aron Kuppermann Use of symbolic algebra in the
calculation of hyperspherical harmonics 152--166
Benjamin Vail and
Damian Aris and
Mihai Scarlete Symbolic computation engines and
molecular modeling templates:
Maple-assisted point group analysis of
the vibrational activity of molecules 167--175
Evangelos A. Coutsias and
Chaok Seok and
Michael J. Wester and
Ken A. Dill Resultants and loop closure . . . . . . 176--189
Ioannis Z. Emiris and
Epaminondas D. Fritzilas and
Dinesh Manocha Algebraic algorithms for structure
determination in biological chemistry 190--210
Gary M. Lampman and
James C. Aumiller Geometry of 1,3-dihalocyclobutanes by
dipole moment analysis . . . . . . . . . 211--214
Michael P. Barnett and
Joseph F. Capitani Modular chemical geometry and symbolic
calculation . . . . . . . . . . . . . . 215--227
Simon J. Fraser Symbolic methods for invariant manifolds
in chemical kinetics . . . . . . . . . . 228--243
Artur Ratkiewicz and
Thanh N. Truong Automated mechanism generation: From
symbolic calculation to complex
chemistry . . . . . . . . . . . . . . . 244--255
Necmettin Yildirim Use of symbolic and numeric computation
techniques in analysis of biochemical
reaction networks . . . . . . . . . . . 256--265
Peter E. Hydon Introduction to symmetry methods in the
solution of differential equations that
occur in chemistry and chemical biology 266--277
Willy Hereman Symbolic computation of conservation
laws of nonlinear partial differential
equations in multi-dimensions . . . . . 278--299
Noël Boens and
Marcel Ameloot Compartmental modeling and
identifiability analysis in
photophysics: Review . . . . . . . . . . 300--315
Bettina Eick and
Bernd Souvignier Algorithms for crystallographic groups 316--343
Peter Güntert Symbolic NMR product operator
calculations . . . . . . . . . . . . . . 344--350
Michael P. Barnett Mathematical methods and symbolic
calculation in chemistry and chemical
biology---The gathering momentum . . . . 351--354
G. D. Fletcher Recursion formula for electron repulsion
integrals over Hermite polynomials . . . 355--360
Mihai V. Putz Systematic formulations for
electronegativity and hardness and their
atomic scales within density functional
softness theory . . . . . . . . . . . . 361--389
S. K. Bandyopadhyay and
K. Bhattacharyya Behavior of the Dirichlet boundary for
wave functions in a class of singular
potentials . . . . . . . . . . . . . . . 390--400
O. Álvarez-Bajo and
R. Lemus General approach for the construction of
hybrid orbitals . . . . . . . . . . . . 401--414
C. Amuba Singh and
O. Babynanda Devi Ladder operators for the Kratzer
oscillator and the Morse potential . . . 415--425
Sen-Peng Eu and
Bo-Yin Yang and
Yeong-Nan Yeh Generalized Wiener indices in hexagonal
chains . . . . . . . . . . . . . . . . . 426--435
Emil I. Proynov and
Ajit J. Thakkar Is combining meta-GGA correlation
functionals with the OPTX exchange
functional useful? . . . . . . . . . . . 436--446
Lulu Huang and
Lou Massa and
Jerome Karle Kernel energy method: Basis functions
and quantum methods . . . . . . . . . . 447--457
Serafin Fraga and
José M. García De La Vega and
Eric S. Fraga Schrödinger--Riccati equation:
Feasibility study for the
He-isoelectronic series . . . . . . . . 458--464
A. N. Sil and
P. K. Mukherjee Spectral properties of helium-like ions
under strongly coupled plasma conditions 465--477
B. L. Burrows and
M. Cohen Exact solutions for spherically confined
hydrogen-like atoms . . . . . . . . . . 478--484
J. C. Angulo and
E. Romera Bare Coulomb field and atomic reciprocal
form factor . . . . . . . . . . . . . . 485--489
Yi Liao and
Zhong-Min Su and
Yu-He Kan and
Shu-Mei Yue and
Jian-Fang Ma and
Ji-Hua Yang Effect of water on zinc (II), cadmium
(II) complexes with pyridylimidazole:
Theoretical study of stability and
electronic spectrum . . . . . . . . . . 490--500
Milena Shahu CASSCF study into the mechanism for
predissociation of the allyl radical . . 501--506
Seth Difley and
Jack Simons Role of angular electron pair
correlation in stabilizing C . . . . . . 507--513
Xin-Ming Zhou and
Zheng-Yu Zhou and
Qun-Yan Wu and
Abraham F. Jalbout and
Nan Zhang Reaction of CH$_3$O$_2$ and HO$_2$: Ab
initio characterization of dimer
structure and vibrational mode analysis
for reaction mechanisms . . . . . . . . 514--525
Shi Wu and
Qiwen Teng Studies of equilibrium geometries and
electronic spectra for C$_{78}$O$_4$ . . 526--532
Claudio Amovilli and
Norman H. March Feynman propagator and Slater sum for a
model Hamiltonian motivated by H in an
intense magnetic field . . . . . . . . . 533--541
B. M. Cabrera-Vivas and
Flor P. Pineda and
S. García-Hidalgo and
M. G. Múñoz-Arenas and
F. J. Meléndez and
Y. Reyes-Ortega and
Juan Carlos Ramírez Theoretical study of structural features
of endo, exo double bonds and side chain
in 14$ \alpha $-demethylation of
lanosterol . . . . . . . . . . . . . . . 542--549
V. S. Zotev Comment on ``New methods for old Coulomb
few-body problems'' . . . . . . . . . . 550--551
Frank E. Harris and
Alexei M. Frolov and
Vedene H. Smith, Jr. Re: Comment on ``New methods for old
Coulomb few-body problems'' . . . . . . 552--553
Catalina Soriano-Correa and
Angélica Raya and
Juan F. Sánchez-Ruiz and
Rodolfo O. Esquivel Erratum: Electronic and physicochemical
properties of selected nitrofurans: A
theoretical study International Journal
of Quantum Chemistry (2005) 104(4)
491--496 . . . . . . . . . . . . . . . . 554--554
Stefano Evangelisti and
Thierry Leininger Preface . . . . . . . . . . . . . . . . 555--555
Anonymous List of participants . . . . . . . . . . 556--564
Stefan Loverix and
Wim Versees and
Jan Steyaert and
Paul Geerlings Quantum chemical study of leaving group
activation in \em T. vivax nucleoside
hydrolase . . . . . . . . . . . . . . . 565--570
A. M. Tokmachev and
A. L. Tchougréeff Group functions approach based on the
combination of strictly local geminals
and molecular orbitals . . . . . . . . . 571--587
Beno\^\it Champagne and
Valérie Cavillot and
Jean-Marie André and
Philippe François and
Ardéchir Momtaz Density functional theory investigation
of the alkylating strength of
organoaluminum co-catalysts for
Ziegler--Natta polymerization . . . . . 588--598
Olivier Quinet and
Beno\^\it Champagne and
Stan J. A. Van Gisbergen Time-dependent density functional theory
simulation of hyper-Raman spectra . . . 599--608
J. Pitarch-Ruiz and
C. J. Calzado and
S. Evangelisti and
D. Maynau Reduction of the CI dimension based on
the use of local orbitals: Application
to conjugated systems and excited states 609--622
Ernesto Garcia and
Carlos Sánchez and
Aurelio Rodríguez and
Antonio Lagan\`a MEP--MPE potential energy surface for
the Cl + CH$_4$ $ \rightarrow $ HCl +
CH$_3$ reaction . . . . . . . . . . . . 623--630
M. Cacciatore and
M. Rutigliano Semiclassical molecular dynamics
simulation of surface processes:
Application to the hydrogen atom
recombination on graphite . . . . . . . 631--635
\L. Walewski and
D. Krachtus and
S. Fischer and
J. C. Smith and
P. Ba\la and
B. Lesyng SCC-DFTB energy barriers for single and
double proton transfer processes in the
model molecular systems malonaldehyde
and porphycene . . . . . . . . . . . . . 636--640
T. Dottorini and
P. Cozzini Probing the binding of ligands to
estrogen receptor using an empirical
system . . . . . . . . . . . . . . . . . 641--646
Pietro Cozzini and
Micaela Fornabaio and
Andrea Mozzarelli and
Francesca Spyrakis and
Glen E. Kellogg and
Donald J. Abraham Water: How to evaluate its contribution
in protein--ligand interactions . . . . 647--651
J. M. M. Cordeiro Dynamics of meso and thermo citrate
synthases with implicit solvation . . . 652--658
Inés Corral and
Otilia Mó and
Manuel Yáñez Analysis of the bonding in XH$_3$Cu$^+$
(X $=$ B, Al, Ga) complexes . . . . . . 659--663
Adam Gorecki and
Piotr Bala and
Bogdan Lesyng Parallelization of the quantum dynamics
code for cluster architecture and its
applications to the Gross--Pitaevskii
equation . . . . . . . . . . . . . . . . 664--669
B. Lasorne and
M. C. Bacchus-Montabonel and
N. Vaeck and
M. Desouter-Lecomte Quantum dynamics simulations of
photodissociation reactions . . . . . . 670--675
Marie Leblanc and
Didier Siri and
Sylvain R. A. Marque and
Sandra Grimaldi and
Denis Bertin and
Paul Tordo $ \beta $-Fragmentation of alkoxyl
radicals: Natural bond orbital analysis 676--685
Celestino Angeli and
Stefano Borini and
Alex Cavallini and
Mirko Cestari and
Renzo Cimiraglia and
Lara Ferrighi and
Manuel Sparta Developments in the $n$-electron valence
state perturbation theory . . . . . . . 686--691
Matthias Tacke and
Rosaria Leyden and
Laurence P. Cuffe Reactions of methyllithium with CO and
CNMe: Theoretical study . . . . . . . . 692--696
Issa Yavari and
Farough Nasiri and
Hoorieh Djahaniani and
Arash Jabbari Ab initio molecular orbital study of
conformational properties of
cyclohexyne, cycloheptyne, and
cyclooctyne . . . . . . . . . . . . . . 697--703
Etienne Derat and
James Bouquant and
Philippe Bertus and
Jan Szymoniak and
Stéphane Humbel Reactivity of dialkylzirconium species
and solvent polarity . . . . . . . . . . 704--711
Francisco Torrens Calculations of organic-solvent
dispersions of single-wall carbon
nanotubes . . . . . . . . . . . . . . . 712--718
Anouk Gaudel-Siri and
Jean-Marc Pons and
Nathalie Piétri and
Isabelle Tamburelli-Couturier and
Jean-Pierre Aycard Reaction of trimethylsilylketene with
HCl: Mechanistic study . . . . . . . . . 719--726
Yannick Carissan and
Fabienne Bessac and
Fabienne Alary and
Jean-Louis Heully and
Romuald Poteau What can we do with an effective group
potential? . . . . . . . . . . . . . . . 727--733
Frédéric Castet and
Laurent Ducasse and
Alain Fritsch From organic superconductors to DNA:
Fragment orbital-based model . . . . . . 734--746
Monika Aranyosiová and
Ol'ga Vollárová and
Ján Benko and
Ivan \vcernu\vsák Intramolecular hydrogen bonds in
thiolato-, sulfenato-, and
sulfinato-Co(III) complexes . . . . . . 747--763
Emmanuel Fromager and
Christian Teichteil and
Laurent Maron Extraction of shape-consistent
spin-orbit pseudo-potential from an
effective spin-orbit parameter and
application to the tellurium atom . . . 764--771
Anonymous Lulu Huang, Lou Massa, Jerome Karle,
``Kernel energy method illustrated with
peptides,'' Internationl Journal of
Quantum Chemistry (2005) 103(6) 808--817 772--772
Jan Franz Multi-state multi-reference
Mòller--Plesset second-order perturbation
theory for molecular calculations . . . 773--786
David C. Thompson and
Paul W. Ayers Thinking inside the box: Novel linear
scaling algorithm for Coulomb potential
evaluation . . . . . . . . . . . . . . . 787--794
Z. Kalogiratou and
Th. Monovasilis and
T. E. Simos Computation of the eigenvalues of the
one-dimensional Schrödinger equation by
symplectic methods . . . . . . . . . . . 795--802
Tomomi Shimazaki and
Koichi Yamashita Theoretical study of molecular
conduction: I. Effective Green's
function based on perturbation theory 803--813
Sabyasachi Kar and
Y. K. Ho Bound states of helium atom in dense
plasmas . . . . . . . . . . . . . . . . 814--822
Ernesto Estrada and
Juan A. Rodríguez-Velázquez and
Milan Randi\'c Atomic branching in molecules . . . . . 823--832
Fahrettin Gogtas and
Niyazi Bulut Quantum wave packet study of N($^2$D)
$+$ H$_2$ reactive scattering . . . . . 833--838
Zhi-Xiang Huang and
Xian-Liang Wu Symplectic partitioned Runge--Kutta
scheme for Maxwell's equations . . . . . 839--842
Tapas Kar and
Steve Scheiner Cooperativity of conventional and
unconventional hydrogen bonds involving
imidazole . . . . . . . . . . . . . . . 843--851
M. Elango and
R. Parthasarathi and
V. Subramanian and
P. K. Chattaraj Alkylation of enolates: An
electrophilicity perspective . . . . . . 852--862
Rafie H. Abu-Eittah and
Adel A. Mohamed and
Ahmed M. Al-Omar Theoretical investigation of the
decomposition of acyl azides: Molecular
orbital treatment . . . . . . . . . . . 863--875
Andrew E. Shchavlev and
Alexei N. Pankratov and
Alexei V. Shalabay DFT computational studies on rotation
barriers, tautomerism, intramolecular
hydrogen bond, and solvent effects in
8-hydroxyquinoline . . . . . . . . . . . 876--886
Biplab Goswami and
Chanchal Ghosh and
Sougata Pal and
Pranab Sarkar Theoretical studies of structural and
electronic properties of Al$_n$As$_n$
clusters . . . . . . . . . . . . . . . . 887--893
Hao Sun and
Hong-Qing He and
Bo Hong and
Ying-Fei Chang and
Zhe An and
Rong-Shun Wang Theoretical study of the mechanism of
CH$_2$CO + CN reaction . . . . . . . . . 894--905
Fernando Mendizabal and
Dana Reyes and
Claudio Olea-Azar Complexes self-associate by hydrogen
bonding and metallophilic attraction:
Theoretical study . . . . . . . . . . . 906--912
Kakali Sen and
Samita Basu and
Dhananjay Bhattacharyya Ab initio studies on excited state
intramolecular electron transfer in
4-amino-N-methylphthalimide and
3-amino-N-methylphthalimide . . . . . . 913--927
Antonio Vila and
Ricardo A. Mosquera Are the hydrogen bonds involving sulfur
bases inverse or anomalous? . . . . . . 928--934
Dongmei Du and
Zhengyu Zhou Chiral discrimination in hydrogen-bonded
complexes of hydrogen peroxide with
methyl hydroperoxide: Theoretical study 935--942
E. P. Muniz and
F. E. Jorge HF and MP2 calculations on CN$^-$,
N$_2$, AlF, SiO, PN, SC, ClB, and P$_2$
using correlated molecular wave
functions . . . . . . . . . . . . . . . 943--951
Hiroyuki Shinoda and
Yoshihiro Mori and
Mineyuki Mizuguchi Reinvestigation into the ring-opening
process of monochloroethylene oxide by
quantum chemical calculations . . . . . 952--959
Yuhui Qu and
Wanyong Ma and
Xiufang Bian and
Hongwei Tang and
Weixing Tian Electronic structure and stability of BP
clusters: theoretical calculations for
(BP)$_n$ $ (n = 2 {\rm - -}4)$ . . . . . 960--967
Ling Guo and
Haishun Wu Gallium phosphides GA$_m$P$_n$ $ (m + n
= 2 {\rm - -}5)$ and their anions:
Structures, electron affinities, and
vibrational frequencies . . . . . . . . 968--980
Lawrence L. Lohr and
S. M. Blinder Semiempirical hyperspherical model for
$^4$He$_N$ clusters . . . . . . . . . . 981--985
Lawrence J. Dunne and
Anna-Karin Axelsson and
Neil McN. Alford and
Jonathan Breeze and
Xavi Aupi and
Erkki J. Brändas Quasi-classical fluctuation--dissipation
description of dielectric loss in oxides
with implications for quantum
information processing . . . . . . . . . 986--993
C. Romeike and
M. R. Wegewijs and
W. Wenzel and
M. Ruben and
H. Schoeller Charge-induced modulation of magnetic
interactions in a $ [2 \times 2] $
metal-organic grid complex . . . . . . . 994--1000
P. Selvarengan and
P. Kolandaivel Theoretical study of CH\ldotsO hydrogen
bond in proton transfer reaction of
glycine . . . . . . . . . . . . . . . . 1001--1008
E. Ventura and
S. A. Do Monte and
W. Fragoso and
C. F. Braga and
R. C. M. U. Araújo Effects of $ \pi $ bond type, backbone
size, and halogen on structural and
spectroscopic properties of
hydrogen-bonded complexes of the X H
\ldots $ \pi $ type between alkenes or
alkynes and haloacids (HF and HCl) . . . 1009--1019
Mengtao Sun Excited state properties of the
chromophore of the asFP595
chromoprotein: 2D and 3D theoretical
analyses . . . . . . . . . . . . . . . . 1020--1026
Mohammad Solimannejad and
Seyed Kamran Moayedi and
Majid Tavakoli Nonperturbative solutions for
one-dimensional Schrödinger equation with
position-dependent mass . . . . . . . . 1027--1031
Theodosios G. Douvropoulos and
Cleanthes A. Nicolaides Semiclassical path integral theory of a
double-well potential in an electric
field . . . . . . . . . . . . . . . . . 1032--1042
Á. Nagy Hierarchy of equations in the
generalized density functional theory 1043--1051
K. Yamaguchi and
M. Nakano and
H. Nagao and
M. Okumura and
S. Yamanaka and
T. Kawakami and
S. Yamada and
D. Yamaki and
Y. Kitagawa and
R. Takeda and
H. Nitta $N$-band Hubbard models. III.
Boson--fermion and interaction--boson
models for high-T$_c$ superconductivity 1052--1075
Weichao Zhang and
Benni Du Ab initio quantum chemical studies of
reaction mechanism for CN with CH$_2$CO 1076--1085
X. Li and
Y. Zhao and
X. Jing and
F. Liu and
F. Hao Ab initio study of Rg$_2$I$^-$ (Rg $=$
Ar, Kr, Xe) . . . . . . . . . . . . . . 1086--1092
Mario Piris A new approach for the two-electron
cumulant in natural orbital functional
theory . . . . . . . . . . . . . . . . . 1093--1104
S. A. Rakityansky and
N. Elander Analyzing the contribution of individual
resonance poles of the $S$-matrix to
two-channel scattering . . . . . . . . . 1105--1129
Humberto Soscún and
Olga Castellano and
Yaneth Bermúdez and
Carlos Toro and
Nestor Cubillán and
Alan Hinchliffe and
Xuan Nguyen Phu B3LYP study of the dipole moment and the
static dipole (hyper)polarizabilities of
para-nitroaniline in gas phase . . . . . 1130--1137
Yan-Qiu Wang and
Jing-Yi Zhu and
Li Wang and
Shu-Lin Cong Field-assisted dissociative ionization
of CH$_2$I$_2$ induced by femtosecond
laser field . . . . . . . . . . . . . . 1138--1144
Hua Xiao and
Bei Feng-Li and
Wang Xin and
Yang Xu-Jie and
Lu Lu-De Theoretical study of initiated reaction
mechanism of polymerization of maleic
anhydride catalyzed by OH$^{-1}$ anion 1145--1152
Fabio E. Penotti Electronic structure of BeH$_2$ . . . . 1153--1159
K. J. Jalkanen and
V. Würtz Jürgensen and
A. Claussen and
A. Rahim and
G. M. Jensen and
R. C. Wade and
F. Nardi and
C. Jung and
I. M. Degtyarenko and
R. M. Nieminen and
F. Herrmann and
M. Knapp-Mohammady and
T. A. Niehaus and
K. Frimand and
S. Suhai Use of vibrational spectroscopy to study
protein and DNA structure, hydration,
and binding of biomolecules: A combined
theoretical and experimental approach 1160--1198
Yong Yang and
Weijun Zhang and
Xiaoming Gao Blue-shifted and red-shifted hydrogen
bonds: Theoretical study of the
CH$_3$CHO\dottedbondHNO complexes . . . 1199--1207
Bodo Martin and
Timothy Clark Dispersion treatment for NDDO-based
semiempirical MO techniques . . . . . . 1208--1216
J. Srinivasa Rao and
G. Narahari Sastry Proton affinity of five-membered
heterocyclic amines: Assessment of
computational procedures . . . . . . . . 1217--1224
E. S. Apostolova Fe(CO)$_4$ flexible as a two-level
system avoided conical intersection . . 1225--1236
P. V. Bharatam and
Amita and
D. Kaur and
P. Senthil Kumar Potential energy surface of thionylimide 1237--1249
Ling Guo and
Hai-Shun Wu Density functional study of structural
and electronic properties of Al$_n$N $
(1 \leq n \leq 12)$ clusters . . . . . . 1250--1257
Vipin Srivastava and
A. Ramesh Naidu New classes of orthogonal polynomials 1258--1266
Ye Mei and
Emilia L. Wu and
K. L. Han and
J. Z. H. Zhang Treating hydrogen bonding in ab initio
calculation of biopolymers . . . . . . . 1267--1276
R. C. Bernardi and
D. E. B. Gomes and
P. G. Pascutti and
A. S. Ito and
A. T. Ota Theoretical studies on water--tetracaine
interaction . . . . . . . . . . . . . . 1277--1282
Anonymous Z. Kalogiratou, Th. Monovasilis, T. E.
Simos, Computation of the eigenvalues of
the one-dimensional Schrödinger equation
by symplectic methods, International
Journal of Quantum Chemistry (2006) \bf
106(4) 795--802 . . . . . . . . . . . . 1283--1283
Georgi Vayssilov and
Tzonka Mineva Preface . . . . . . . . . . . . . . . . 1285--1285
Anonymous List of participants . . . . . . . . . . 1286--1290
Ivan Kondov and
Haobin Wang and
Michael Thoss Computational study of titanium (IV)
complexes with organic chromophores . . 1291--1303
Tzvetan Mihaylov and
Ivelina Georgieva and
Günther Bauer and
Irena Kostova and
Ilia Manolov and
Natasha Trendafilova Theoretical study of the substituent
effect on the intramolecular hydrogen
bonds in di(4-hydroxycoumarin)
derivatives . . . . . . . . . . . . . . 1304--1315
Miglena K. Georgieva and
Evelina A. Velcheva Computational and experimental studies
on the IR spectra and structure of the
simplest nitriles (C$_1$ and C$_2$),
their anions, and radicals . . . . . . . 1316--1322
\vZeljko J. Vitnik and
Vesna D. Kiricojevi\'c and
Milovan D. Ivanovi\'c and
Ivan O. Jurani\'c Molecular orbital investigation of
various reaction pathways in reaction of
ketones with bromoform . . . . . . . . . 1323--1329
Mircea Constantinescu and
Daniela Ivanov Computational study of maleamic acid
cyclodehydration with acetic anhydride 1330--1337
Lalka I. Daskalova and
Ivan Binev Computational study of energies and
structures of 2,4,6-pyrimidinetrione and
its anions . . . . . . . . . . . . . . . 1338--1345
Miroslav A. Rangelov and
Georgi N. Vayssilov and
Dimiter D. Petkov Quantum chemical model study of the acyl
migration in $ 2^\prime $ (3$^\prime
$)-formylnucleosides . . . . . . . . . . 1346--1356
Rachel Nathaniel and
Tzonka Mineva and
Rositca Nikolova and
Anka Bojilova Density functional study of the
interaction of 3-($ \omega
$-bromoacetyl)coumarin with phosphites 1357--1366
I. Matanovi\'c and
N. Do\vsli\'c Anharmonic vibrational spectra of
acetylacetone . . . . . . . . . . . . . 1367--1374
Lyuben Zhechkov and
Thomas Heine and
Gotthard Seifert Physisorption of N$_2$ on graphene
platelets: An Ab initio study . . . . . 1375--1382
A. Ivanova and
G. Madjarova and
A. Tadjer and
N. Gospodinova Effect of solvation and intermolecular
interactions on the structure and
optical properties of PANI oligomers . . 1383--1395
Tzonka Mineva and
Thomas Heine Orbital hardness tensors from hydrogen
through xenon from Kohn--Sham perturbed
orbitals . . . . . . . . . . . . . . . . 1396--1405
T. Rusu and
V. Bulacovschi Multiobjective Tabu Search method used
in chemistry . . . . . . . . . . . . . . 1406--1412
I. Ya. Ogurtsov and
I. Balan and
G. Munteanu Multipole moments and polarizability of
molecular systems with D$_{3h}$ symmetry
in orbitally degenerate states . . . . . 1413--1418
D. Drakova and
M. Nedjalkova and
G. Doyen Theory of tip-dependent imaging of
adsorbates in the STM: CO on Cu(111) . . 1419--1431
Mariano Pinto-Bazurco and
Ivanka Tsakovska and
Ilza Pajeva QSAR and 3D QSAR of inhibitors of the
epidermal growth factor receptor . . . . 1432--1444
Silvia Curteanu and
Corneliu Petrila Neural network-based modeling for
semi-batch and nonisothermal free
radical polymerization . . . . . . . . . 1445--1456
Sorana Ionescu and
Carmen C. Diaconu and
Mihaela Hillebrand Theoretical study of some verapamil
derivatives . . . . . . . . . . . . . . 1457--1464
Takayoshi Ishimoto and
Masanori Tachikawa and
Umpei Nagashima Analysis of exponent values in
Gaussian-type functions for development
of protonic and deuteronic basis
functions . . . . . . . . . . . . . . . 1465--1476
Naoto Umezawa and
Toyohiro Chikyow Role of the one-body Jastrow factor in
the transcorrelated self-consistent
field equation . . . . . . . . . . . . . 1477--1486
Paul W. Ayers and
Ernest R. Davidson Necessary conditions for the
$N$-representability of pair
distribution functions . . . . . . . . . 1487--1498
M. Kohout and
F. R. Wagner and
Y. Grin Atomic shells from the electron
localizability in momentum space . . . . 1499--1507
Feng-Ling Liu and
Ai-Ming Du and
Wei-Ling Guo and
Yu-Qing Zhai and
Shuai Feng and
Su-Jing Wang DFT study of three C$_{22}$H$_{14}$
isomers of tripentaprismane . . . . . . 1508--1515
Wim Cardoen and
Jack Simons and
Robert J. Gdanitz F $+$ H$_2$ $ \rightarrow $ FH $+$ H
potential energy surface: Construction
of the reference configuration state
function space and MR-ACPF-2 results . . 1516--1527
Wenjuan Yin and
Shihai Yan and
Mei Qin and
Zhiqiang Li and
Yuxiang Bu Different catalysis role of in-loop and
out-of-loop waters in assisting HNS/HSN
proton transfer isomerizations: Bridging
vs. surrounding effect . . . . . . . . . 1528--1543
L. N. Xu and
L. L. Zhang and
Z. Guo and
L. X. Zhou Full electronic structure calculation of
the biological activity in P173L enzyme 1544--1550
Yi-Quan Zhang and
Cheng-Lin Luo Theoretical study of the magnetic
exchange coupling behavior substituting
Cr(III) with Mo(III) in cyano-bridged
transition metal complexes . . . . . . . 1551--1560
Xiao Juan Xu and
He Ming Xiao and
Xiu Fang Ma and
Xue Hai Ju Looking for high-energy density
compounds among hexaazaadamantane
derivatives with CN, NC, and ONO$_2$
groups . . . . . . . . . . . . . . . . . 1561--1568
Qingxi Meng and
Ming Li and
Jinsheng Zhang and
Wei Shen Density function studies on the
PtCl$_2$-catalyzed asymmetric
cycloisomerization reaction of
hydroxylated enynes . . . . . . . . . . 1569--1579
Ana M. Rodríguez and
Joseph C. P. Koo and
Dante E. Rojas and
Nélida M. Peruchena and
Ricardo D. Enriz Conformational and electronic study of
N-acetyl-L-isoleucine-N-methylamide
using DFT and IPCM calculations . . . . 1580--1595
Kevser Göçmen Topal and
Canan Unaleroglu and
Viktorya Aviyente Computational study of the synthesis of
benzoin derivatives from benzil . . . . 1596--1610
Thomas R. Cundari and
Aaron W. Pierpont and
Hassan Rabaâ Carbon hydrogen versus carbon heteroatom
activation by a high-valent
zirconium-imido complex . . . . . . . . 1611--1619
Ciann-Dong Yang Solving quantum trajectories in Coulomb
potential by quantum Hamilton--Jacobi
theory . . . . . . . . . . . . . . . . . 1620--1639
Shyh-Jong Chen and
Cheng Chen and
Yaw-Shun Hong Theoretical influence of third molecule
on reaction channels of weakly bound
complex CO$_2$ \ldots HF systems . . . . 1640--1652
Ying-Xin Sun and
Yi Ren and
Ning-Bew Wong and
San-Yan Chu and
Ying Xue Comprehensive mechanistic study of ion
pair S$_N$ 2 reactions of lithium
isocyanate and methyl halides . . . . . 1653--1663
Shen-Zhuang Lu Theoretical study of electric
field-induced intramolecular electron
transfer in donor--acceptor pairs via
the rigid space and their suitability as
molecular electronic devices . . . . . . 1664--1671
Lai-Cai Li and
Yan Zheng and
Dong Zha and
An-Min Tian and
Ming-Hou Xu Theoretical studies on the reaction
mechanism of CH$_2$CH radical with HNCO 1672--1682
P. S. Kushwaha and
P. C. Mishra Binding of $^3$O$_2$ and $^1$O$_2$ to
dyes used in photodynamic therapy in gas
phase and aqueous media . . . . . . . . 1683--1696
Ayan Datta and
Swapan K. Pati Stability of cyclic (H$_2$O)$_n$
clusters within molecular solids: Role
of aromaticity . . . . . . . . . . . . . 1697--1702
B. Montanari and
B. Civalleri and
C. M. Zicovich-Wilson and
R. Dovesi Influence of the exchange-correlation
functional in all-electron calculations
of the vibrational frequencies of
corundum ($ \alpha $-Al$_2$O$_3$) . . . 1703--1714
Arvids Stashans and
Ricardo Viteri and
Javier Torres Ethanol adsorption on SrTiO$_3$ surfaces 1715--1719
David A. Micha Quantum dynamics with trajectories.
Introduction to quantum hydrodynamics 1720--1720
George Maroulis Comment on ``B3LYP density functional
study on spectroscopic properties of
CuO$^-$ and CuS$^-$'' . . . . . . . . . 1721--1721
Yi-Liang Zhang and
Zhong-Zhi Yang Tautomerism and the maximum hardness
principle . . . . . . . . . . . . . . . 1723--1735
Marcin Makowski and
Marek T. Pawlikowski Absorption, resonance, and
near-resonance Raman studies of the
tetracyanoquinodimethane neutral and its
monoanion in terms of density functional
theory and complete active space
self-consistent field methods . . . . . 1736--1748
Bo Liao and
Jiawei Luo and
Renfa Li and
Wen Zhu RNA secondary structure 2D graphical
representation without degeneracy . . . 1749--1755
Xiaofeng Guo and
D. J. Klein and
Weigen Yan and
Yeong-Nan Yeh Hyper-Wiener vector, Wiener matrix
sequence, and Wiener polynomial sequence
of a graph . . . . . . . . . . . . . . . 1756--1761
Shubin Liu Conditions for accurate description of
the electron density of atoms and
molecules . . . . . . . . . . . . . . . 1762--1768
Horacio Grinberg Population inversion, temperature, and
photon distributions of the generalized
fermionic Ising ferromagnetic model:
Path-integral representation of the spin
system . . . . . . . . . . . . . . . . . 1769--1781
Jianping Ou Conjugated chemical trees with minimal
energy and prescribed diameter . . . . . 1782--1785
A. I. Panin Electronic Fock space as associative
superalgebra . . . . . . . . . . . . . . 1786--1794
Eugene S. Kryachko On the proof by reductio ad absurdum of
the Hohenberg--Kohn theorem for
ensembles of fractionally occupied
states of Coulomb systems . . . . . . . 1795--1798
Esther Agacino and
Ricardo Gaitán and
Italo Menconi Acidity predictions in an electron
propagator approach . . . . . . . . . . 1799--1808
Prasad L. Polavarapu Quantum mechanical predictions of
chiroptical vibrational properties . . . 1809--1814
Xin Zhang and
Ke-Li Han High-order symplectic integration in
quasi-classical trajectory simulation:
Case study for O($^1$D) + H$_2$ . . . . 1815--1819
S. A. Alexander and
R. L. Coldwell Vibrational--rotational energies of all
H$_2$ isotopomers using Monte Carlo
methods . . . . . . . . . . . . . . . . 1820--1826
Benni Du and
Weichao Zhang Ab initio MO study of potential energy
surface of NH$_2$ with CN reaction . . . 1827--1843
Xiaoling Luo and
Dianyong Tang and
Ming Li Revealing the mechanism of
Rh(I)-catalyzed hydroformylation of
4-pyridylethene derivatives: DFT study 1844--1852
Valérie Wathelet and
Julien Preat and
Michaël Bouhy and
Mich\`ele Fontaine and
Eric A. Perp\`ete and
Jean-Marie André and
Denis Jacquemin Assessment of PBE0 for evaluating the
absorption spectra of carbonyl molecules 1853--1859
Wei Guan and
Li-Kai Yan and
Zhong-Min Su and
En-Bo Wang and
Xiao-Hong Wang Density functional study of protonation
sites of $ \alpha $-Keggin isopolyanions 1860--1864
Thomas Krüger Periodane---An unexpectedly stable
molecule of unique composition . . . . . 1865--1869
Aihua Zhang and
Lan Li and
Shujuan Sun and
Zonghe Li Theoretical studies of the hydrolysis
reaction of $ 5^\prime $-AMP . . . . . . 1870--1877
Shujuan Sun and
Lan Li and
Zonghe Li Radical-mediated cytosine and
5-methylcytosine hydrolytic deamination
reactions . . . . . . . . . . . . . . . 1878--1884
M. A. Palafox and
V. K. Rastogi and
Lalit Mittal and
W. Kiefer and
H. P. Mital IR and Raman spectra, density functional
computations of vibrational spectrum,
molecular geometry, atomic charges, and
some molecular properties of
3-aminobenzonitrile molecule . . . . . . 1885--1901
Xiaojun Tan and
Ping Li and
Xiuli Yang and
Dangsheng Wang Theoretical studies of the geometries of
H$_2$GeNaF an its insertion reaction
with R\bondH (R $=$ F, OH, NH$_2$,
CH$_3$) . . . . . . . . . . . . . . . . 1902--1906
Sérgio Azevedo and
Fernando de Brito Mota Influence of the electric field on BN
conical structures . . . . . . . . . . . 1907--1911
F. Bartha and
I. A. Howard and
P. Geerlings and
C. Van Alsenoy and
D. Vanderzande and
T. J. Cleij and
F. Bogár Density functional crystal orbital study
of cyano-substituted
poly(para-phenylene-vinylene) and
poly(quinoxaline-vinylene) . . . . . . . 1912--1923
Akira Imamura and
Yuriko Aoki Molecular design of a $ \pi $-conjugated
single-chain electronically conductive
polymer . . . . . . . . . . . . . . . . 1924--1933
Fu-Jiang Ding and
Yun-Qing He and
Ke-Qing Zhao Extrapolation of the linear and
nonlinear polarizabilities from ab
initio finite oligomer calculations . . 1934--1942
E. Nikitina and
V. Sulimov and
F. Grigoriev and
O. Kondakova and
S. Luschekina Mixed implicit/explicit solvation models
in quantum mechanical calculations of
binding enthalpy for protein--ligand
complexes . . . . . . . . . . . . . . . 1943--1963
Liuming Yan and
Jorge M. Seminario Moletronics modeling toward molecular
potentials . . . . . . . . . . . . . . . 1964--1969
S. Wilson Book review . . . . . . . . . . . . . . 1970--1974
Ingvar Arnason and
Ágúst Kvaran and
Andras Bodi Comment on ``Relative Energies,
Stereoelectronic Interactions, and
Conformational Interconversion in
Silacycloalkanes'' . . . . . . . . . . . 1975--1978
Fahrettin Gögtas Quantum wave packet calculation of
reaction probabilities, cross sections,
and rate constants for H$^+$ $+$ LiH $
\rightarrow $ Li $+$ H reaction . . . . 1979--1985
J. J. Fernández and
R. López and
I. Ema and
G. Ramírez and
J. Fernández Rico Auxiliary functions for molecular
integrals with Slater-type orbitals. I.
Translation methods . . . . . . . . . . 1986--1997
Weiping Wang and
Bo Liao and
Tianming Wang and
Wen Zhu A graphical method to construct a
phylogenetic tree . . . . . . . . . . . 1998--2005
A. M. A. Taveira and
L. M. Brescansin and
A. M. Machado and
M.-T. Lee Multi-channel coupling effects for
electronic excitations leading to the
b\,$^3 \Sigma $, a\,$^3 \Sigma $, and
c\,$^3 \Pi_u$ states of H$_2$ . . . . . 2006--2013
Giuseppe Del Re and
Amedeo Capobianco MO-LCAO approach and ab initio
computations . . . . . . . . . . . . . . 2014--2025
Julien Toulouse and
Paola Gori-Giorgi and
Andreas Savin Scaling relations, virial theorem, and
energy densities for long-range and
short-range density functionals . . . . 2026--2034
Andrew Godfrey-Kittle and
Mauricio Cafiero Evaluation of DFT methods for computing
the interaction energies of
homomolecular and heteromolecular dimers
of monosubstituted benzene . . . . . . . 2035--2043
Mauricio Barrera and
Fernando Zuloaga Determination of the ionic radii by
means of the Kohn--Sham potential:
Identification of the chemical potential 2044--2053
G. U. Von Oertzen and
A. R. Gerson O deficiency in the rutile TiO$_2$ (110)
surface: Ab initio quantum chemical
investigation of the electronic
properties . . . . . . . . . . . . . . . 2054--2064
George Bruhn and
Ernest R. Davidson and
Istvan Mayer and
Aurora E. Clark Löwdin population analysis with and
without rotational invariance . . . . . 2065--2072
Jinfeng Lu and
Songling Zhu and
Zhengyu Zhou and
Qunyan Wu and
Gang Zhao DFT calculations of the ionization
potentials and electron affinities of
serinamide . . . . . . . . . . . . . . . 2073--2081
Liqun Zhang and
Zhengyu Zhou and
Dongmei Du and
Pei Yuan Theoretical study of the reaction
mechanism of proton transfer in
glycinamide . . . . . . . . . . . . . . 2082--2089
C. F. Destefani and
J. D. M. Vianna and
G. E. Marques Restricted and unrestricted
Hartree--Fock approaches applied to
spherical quantum dots in a magnetic
field . . . . . . . . . . . . . . . . . 2090--2099
N. Sünel and
E. Rizao\vglu and
K. Harigaya and
O. Özsoy Effects of Lagrangian multipliers on
SWCNT in real space . . . . . . . . . . 2100--2106
Elsa S. Henriques and
Marco A. C. Nascimento and
Maria João Ramos Computational study of some
benzamidine-based inhibitors of
thrombin-like snake venom proteinases 2107--2121
Ying Liu and
Wenqing Liu and
Yong Yang and
Jianguo Liu Theoretical study of the red- and
blue-shifted hydrogen bonds of nitroxyl
and acetylene dimers . . . . . . . . . . 2122--2128
Luiz Antônio S. Costa and
Trevor W. Hambley and
Willian R. Rocha and
Wagner B. De Almeida and
Hélio F. Dos Santos Kinetics and structural aspects of the
cisplatin interactions with guanine: A
quantum mechanical description . . . . . 2129--2144
V. Gineityte Second-order effects in the Hückel model
of perturbed alternant hydrocarbons and
their coincidence for specific one- and
two-center perturbations . . . . . . . . 2145--2160
Zexing Cao and
Xi Jin and
Zhaohui Zhou and
Qianer Zhang Protonation of metal-bound $ \alpha
$-hydroxycarboxylate ligand and
implication for the role of homocitrate
in nitrogenase: Computational study of
the oxy-bidentate chelate ring opening 2161--2168
Erik Deumens Book review . . . . . . . . . . . . . . 2169--2169
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 2171--2172
R. A. Evarestov and
E. A. Kotomin and
Yu. F. Zhukovskii DFT study of a single $F$ center in
cubic SrTiO$_3$ perovskite . . . . . . . 2173--2183
A. V. Nemukhin and
B. L. Grigorenko and
I. A. Topol and
S. K. Burt Modeling dioxygen binding to the
non-heme iron-containing enzymes . . . . 2184--2190
R. A. Evarestov and
I. I. Tupitsyn and
A. V. Bandura and
V. E. Alexandrov Ab initio calculations and analysis of
chemical bonding in SrTiO$_3$ and
SrZrO$_3$ cubic crystals . . . . . . . . 2191--2200
P. V. Yurenev and
A. V. Scherbinin and
V. I. Pupyshev Energy levels of the hydrogen atom in a
cylindrical cavity . . . . . . . . . . . 2201--2207
A. A. Moskovsky and
V. V. Vanovschi and
S. S. Konyukhov and
A. V. Nemukhin Implementation of the replica-exchange
molecular dynamics method for rigid
bodies . . . . . . . . . . . . . . . . . 2208--2213
I. S. Irgibaeva Ab initio modeling of reaction of
primary aliphatic diamines with CS$_2$
in alkaline medium . . . . . . . . . . . 2214--2221
Zden\vek Slanina and
Shyi-Long Lee and
Filip Uhlík and
Ludwik Adamowicz and
Shigeru Nagase Excited electronic states and relative
stabilities of C$_{80}$ isomers . . . . 2222--2228
Julia O. Subbotina and
V. A. Bakulev and
R. Herges and
W. M. F. Fabian 1,7-Cyclization of
1-diazo-2,4-pentadiene and its
heteroanalogues: DFT study . . . . . . . 2229--2235
Vladimir Y. Buzko and
Igor V. Sukhno and
Margarita B. Buzko and
Julia O. Subbotina Ab initio and DFT study of Y$^{3+}$
hydration . . . . . . . . . . . . . . . 2236--2244
Marina Yu. Balakina and
Sergey E. Nefediev Solvent effect on geometry and nonlinear
optical response of conjugated organic
molecules . . . . . . . . . . . . . . . 2245--2253
V. O. Cheranovskii and
A. A. Chovpan and
E. V. Ezerskaya and
I. Özkan Energy spectrum and thermodynamics of
anisotropic spin-1/2 two-leg ladder . . 2254--2261
G. B. Deineka $2$D model of H$^+$ and H(1s) collision:
Application to charge transfer . . . . . 2262--2267
M. B. Darkhovskii and
A. M. Tokmachev and
A. L. Tchougréeff MNDO parameterized hybrid SLG/SCF method
as used for molecular modeling of Zn(II)
complexes . . . . . . . . . . . . . . . 2268--2280
N. S. Nesterenko and
A. V. Avdey and
A. Yu Ermilov FTIR study of the CO adsorption over
Pt/MFI catalysts: Ab initio
interpretation . . . . . . . . . . . . . 2281--2289
Elmira I. Yuryeva $ X_\alpha $-DVM modelling of oxygen
transport in YBa$_2$Cu$_3$O$_{7 - \delta
}$ and SrFeO$_3$ . . . . . . . . . . . . 2290--2296
S. P. Dolin and
A. A. Khrulev and
E. V. Polyakov and
T. Yu. Mikhailova and
A. A. Levin Low-temperature structural phase
transitions in crystalline bromo and
iodo 9-hydroxyphenalenone derivatives:
Quantum chemistry employment . . . . . . 2297--2304
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 2305--2305
Heike Fliegl and
Christof Hättig and
Wim Klopper Inclusion of the (T) triples correction
into the linear-$ r_{12} $ corrected
coupled-cluster model CCSD(R12) . . . . 2306--2317
Hassan Safouhi and
Ahmed Bouferguene Extrapolation methods for improving
convergence of spherical Bessel
integrals for the two-center Coulomb
integrals . . . . . . . . . . . . . . . 2318--2323
Ravi K. Vadapalli and
J. W. Mintmire Endohedral carbon chains in chiral
single-wall carbon nanotubes . . . . . . 2324--2330
Anna Blice-Baum and
Aaron Van Dyke and
Ian Sigmon and
E. Alan Salter and
Andrzej Wierzbicki and
Y. Pocker and
Greg T. Spyridis Computational and spectroscopic studies
concerning the solvatochromic behavior
of 1,3-disubstituted azulenes . . . . . 2331--2338
Miguel Fuentes-Cabrera and
Pawel Lipkowski and
Oscar Huertas and
Bobby G. Sumpter and
Modesto Orozco and
F. Javier Luque and
Jack C. Wells and
Jerzy Leszczynski Aromaticity-induced changes in
electronic properties of size-expanded
DNA bases: Case of xC . . . . . . . . . 2339--2346
Ping Jin and
Jane S. Murray and
Peter Politzer Computational determination of the
relative polarizabilities of molecular
components . . . . . . . . . . . . . . . 2347--2355
Jason Ford-Green and
D. Majumdar and
Jerzy Leszczynski Conformational studies on parathion . . 2356--2365
Reeshemah N. Allen and
M. K. Shukla and
Jerzy Leszczynski Ab initio insight on the interaction of
ascorbate with Li$^+$, Na$^+$, K$^+$,
Be$^{2+}$, Mg$^{2+}$, and Ca$^{2+}$
metal cations . . . . . . . . . . . . . 2366--2372
J. A. W. Harkless and
K. K. Irikura Multi-determinant trial functions in the
determination of the dissociation energy
of the beryllium dimer: Quantum Monte
Carlo study . . . . . . . . . . . . . . 2373--2378
Fillmore Freeman and
Mahshid Gomarooni Singlet--triplet gaps and insertion
reactions of aminocyanocarbenes: A
computational study of hydrogen cyanide
covalent dimers . . . . . . . . . . . . 2379--2389
Fillmore Freeman and
Radha M. Bathala and
Jessica E. Cavillo and
Angela C. Huang and
Tara K. Jackson and
Angelica Zavala Lopez-Mercado and
Sandy Phung and
Jenny Suh and
Diego O. Valencia, Jr. [2,3]-sigmatropic rearrangements of
hydrogen and alkyl 3-propenyl
sulfoxides: A computational study . . . 2390--2397
Ahmed Bouferguene and
Hassan Safouhi Gauss--Bessel quadrature: A tool for the
evaluation of Barnett--Coulson/Löwdin
functions . . . . . . . . . . . . . . . 2398--2407
Ria Broer and
Joop van Lenthe Preface . . . . . . . . . . . . . . . . 2409--2409
Ria Broer and
Joop van Lenthe In memory of Jaap G. Snijders
(1951--2003) . . . . . . . . . . . . . . 2410--2411
Anonymous Bibliography of Jaap G. Snijders
1977--2005: List of publications . . . . 2412--2421
Maria Barysz and
Dariusz K\lodziera and
Jerzy Leszczy\'nski and
Aleksander Bilewicz Structure and hydrolysis of the heavy
alkaline earth cations: Relativistic
studies . . . . . . . . . . . . . . . . 2422--2427
Célia Fonseca Guerra and
Evert Jan Baerends and
F. Matthias Bickelhaupt Orbital interactions and charge
redistribution in weak hydrogen bonds:
Watson--Crick GC mimic involving C H
proton donor and F proton acceptor
groups . . . . . . . . . . . . . . . . . 2428--2443
A. Stoyanova and
C. Sousa and
C. De Graaf and
R. Broer Hopping matrix elements from
first-principles studies of overlapping
fragments: Double exchange parameters in
manganites . . . . . . . . . . . . . . . 2444--2457
N. Ben Amor and
S. Záli\vs and
C. Daniel Theoretical analysis of low-lying charge
transfer states in [Ru(X) (Me)(CO)$_2$
(Me-DAB)] (X $=$ Cl, I; DAB
1,4-diaza-1,3-butadiene) complexes by
TDDFT and CASSCF/CASPT2 methods . . . . 2458--2469
Coen de Graaf and
Carmen Sousa Assessing the zero-field splitting in
magnetic molecules by wave
function-based methods . . . . . . . . . 2470--2478
L. Jensen and
Marcel Swart and
Piet Th. van Duijnen and
J. Autschbach Circular dichroism spectrum of
[Co(en)$_3$]$^{3+}$ in water: A discrete
solvent reaction field study . . . . . . 2479--2488
Marcel Nooijen Investigation of Herzberg--Teller
Franck--Condon approaches and classical
simulations to include effects due to
vibronic coupling in circular dichroism
spectra: The case of dimethyloxirane
continued . . . . . . . . . . . . . . . 2489--2510
Sten Rettrup Alternative graphical representation of
determinantal many-electron states . . . 2511--2517
Andrzej J. Sadlej Improving upon the ZORA Hamiltonian . . 2518--2524
J. H. van Lenthe and
J. N. J. van Lingen Note on the calculation of analytical
Hessians in the zeroth-order regular
approximation (ZORA) . . . . . . . . . . 2525--2528
Chaoyong Mang and
Kechen Wu First hyperpolarizabilities of vinylogue
organometallic sesquifulvalene
chromophores: A DFT study . . . . . . . 2529--2535
Marcel Swart and
F. Matthias Bickelhaupt Optimization of strong and weak
coordinates . . . . . . . . . . . . . . 2536--2544
Fan Wang and
Tom Ziegler Use of noncollinear exchange-correlation
potentials in multiplet resolutions by
time-dependent density functional theory 2545--2550
Sylvio Canuto and
Alfredo Arnóbio Da Gama Preface: Proceedings of the XIII
Brazilian Symposium of Theoretical
Chemistry . . . . . . . . . . . . . . . 2551--2551
A. S. Dos Santos and
L. M. Brescansin and
M.-T. Lee and
L. E. Machado Photoionization of C$_2$F$_4$ in the VUV
region . . . . . . . . . . . . . . . . . 2552--2557
Solange B. Fagan and
E. C. Girão and
J. Mendes Filho and
A. G. Souza Filho First principles study of
1,2-dichlorobenzene adsorption on
metallic carbon nanotubes . . . . . . . 2558--2563
Antonio Carlos Borin and
Luis Serrano-Andrés and
Valdemir Ludwig and
Kaline Coutinho and
Sylvio Canuto Theoretical electronic spectra of
2-aminopurine in vapor and in water . . 2564--2577
Antonio C. Pavão and
Joacy V. Ferreira Quark--boson molecular orbital
calculations . . . . . . . . . . . . . . 2578--2580
Yuji Takahata and
Andre K. Okamoto and
Delano P. Chong DFT calculation of core-electron binding
energies of pyrimidine and purine bases 2581--2586
J. A. Campos and
D. L. Nascimento and
D. T. Cavalcante and
A. L. A. Fonseca and
A. O. C. Nunes Determination of electronic energy
levels for the heteromolecular ions
HeH$^{2+}$, LiH$^{3+}$, and BeH$^{4+}$
from the Hamilton--Jacobi equation . . . 2587--2596
Matheus Paes Lima and
Geraldo Magela e Silva Effects of impurities on polaron
dynamics in conjugated polymers:
Effective potentials . . . . . . . . . . 2597--2602
Matheus Paes Lima and
Geraldo Magela e Silva Polaron stability under collision with
different defects in conjugated polymers 2603--2608
Aleksandr V. Marenich and
James E. Boggs Equation-of-motion coupled-cluster study
of Jahn--Teller effect in X$^2$E
CF$_3$O$^\cdot $ and CF$_3$S$^\cdot $ 2609--2616
C. N. Alves and
R. S. Borges and
A. B. F. Da Silva Density functional theory study of
metabolic derivatives of the oxidation
of paracetamol . . . . . . . . . . . . . 2617--2623
Lauro C. Dias, Jr. and
Rogério Custodio and
Francisco B. T. Pessine Investigation of the Nile Red spectra by
semi-empirical calculations and
spectrophotometric measurements . . . . 2624--2632
Alexandre N. M. Carauta and
José Walkimar De M.Carneiro and
Claudio A. Téllez Soto Conformational and vibrational study of
di-n-butyl and di-sec-butylphosphonates
by MM/QM method . . . . . . . . . . . . 2633--2642
E. Borges and
G. G. Ferreira and
J. P. Braga and
J. C. Belchior Coriolis coupling on the rotational and
vibrational energy transfer in H$_2$O+
Ar collisions: Classical trajectories
simulation . . . . . . . . . . . . . . . 2643--2649
Wiliam Ferreira Da Cunha and
Luiz Fernando Roncaratti and
Ricardo Gargano and
Geraldo Magela E.Silva Fitting potential energy surface of
reactive systems via genetic algorithm 2650--2657
Nelson H. Morgon Calculation of proton affinity using the
CR-CCSD[T]/ECP method . . . . . . . . . 2658--2663
R. F. Da Costa and
M. A. P. Lima Excitation of the a$^1$ $ \Pi $$_g$ and
B$^3$ $ \Pi $$_g$ electronic states of
the nitrogen molecule by electron impact 2664--2676
Leonardo T. Ueno and
L. R. Marim and
A. Dal Pino, Jr. and
Francisco B. C. Machado MRCI study of the photoelectron spectrum
of GeC and GeSi and their GeC$^+$ and
GeSi$^+$ ions . . . . . . . . . . . . . 2677--2688
Kerly F. M. Pasqualoto and
Márcia M. C. Ferreira and
Osvaldo A. Santos-Filho and
Anton J. Hopfinger Molecular dynamics simulations of a set
of isoniazid derivatives bound to InhA,
the enoyl-acp reductase from \em M.
tuberculosis . . . . . . . . . . . . . . 2689--2699
Micael Dias De Andrade and
Marco Nascimento and
Kleber Mundim and
Luiz Malbouisson GSA algorithm applied to electronic
structure II: UHF-GSA method . . . . . . 2700--2705
D. S. B. Brasil and
R. Y. O. Moreira and
A. H. Müller and
C. N. Alves Theoretical and experimental study of
aparisthman: A natural product with
anti-ulcer activity . . . . . . . . . . 2706--2713
Regiane C. M. U. Araújo and
Verneck M. Soares and
Boaz G. Oliveira and
Kelson C. Lopes and
Elizete Ventura and
Silmar A. Do Monte and
Otávio L. Santana and
Antônio B. Carvalho and
Mozart N. Ramos Theoretical study of cooperative effects
in the homo- and heteromeric hydrogen
bond chains (HCN)$_n$HF with n = 1, 2,
and 3 . . . . . . . . . . . . . . . . . 2714--2722
Nei Marçal and
Bernardo Laks and
Ricardo Paupitz Barbosa Dos Santos Theoretical conformational study of
poly(trans-1, 2-di(2-thienyl) ethylene):
Effects on the electronic structure and
optical properties . . . . . . . . . . . 2723--2730
Luciano S. Virtuoso and
Rita C. O. Sebastião and
João P. Braga and
Luis H. M. Da Silva Macromolecular properties from
light-scattering experimental data using
linear inverse problem theory . . . . . 2731--2736
M. Matos and
R. B. Oliveira One-electron approach to describe charge
and orbital order in Mn$_2$OBO$_3$ . . . 2737--2746
G. V. S. Mota and
F. L. P. Costa Application of the equivalent-core
calculation to the Cl in core level on
condensed SiCl$_4$ . . . . . . . . . . . 2747--2751
G. G. Ferreira and
E. Borges and
J. P. Braga and
J. C. Belchior Comparative analysis of Ar$_n$Cl$_2$ $
(2 \leq n \leq 30)$ clusters taking into
account molecular relaxation effects . . 2752--2762
Fabio Costa Electronic structure study of the
reaction C$_2$H $ \rightarrow $ C$_2$H
$+$ H$_2$ . . . . . . . . . . . . . . . 2763--2771
L. A. C. Malbouisson and
M. G. R. Martins and
N. Makiuchi One-electron properties using a CI
method based on multiple Hartree--Fock
solutions . . . . . . . . . . . . . . . 2772--2778
D. L. Nascimento and
A. L. A. Fonseca New approach using the relativistic
Hamilton--Jacobi equation to evaluate
the correct energy levels for the
hydrogen atom . . . . . . . . . . . . . 2779--2789
Luiz Guilherme M. De Macedo and
Roberto L. A. Haiduke and
Moacyr Comar, Jr. and
Albérico B. F. Da Silva Adapted relativistic prolapse-free
Gaussian basis sets for closed shell
atoms up to nobelium and to be used with
the uniform sphere nucleus model . . . . 2790--2803
M. T. De Araujo and
J. W. De M.Carneiro and
A. G. Taranto Solvent effects on the relative
stability of radicals derived from
artemisinin: DFT study using the
PCM/COSMO approach . . . . . . . . . . . 2804--2810
Victor H. Rusu and
Mozart N. Ramos and
João Bosco P. Da Silva Hydrogen bonds between hydrogen fluoride
and aromatic azines: An ab initio study 2811--2817
Peter Politzer and
Jane Murray and
Erkki Brändas Preface . . . . . . . . . . . . . . . . 2819--2819
Anonymous List of participants . . . . . . . . . . 2820--2826
Janos Ladik The normal and cancerous living cell . . 2827--2832
Ingvar Lindgren Helium fine structure: Unsolved
many-body-QED Problem . . . . . . . . . 2833--2835
Erkki J. Brändas Some theoretical problems in chemistry
and physics . . . . . . . . . . . . . . 2836--2839
H. Appel and
E. K. U. Gross and
K. Burke Double-pole approximation in
time-dependent density functional theory 2840--2847
Roland Lefebvre Floquet versus non-Floquet solutions for
a periodic Hamiltonian . . . . . . . . . 2848--2853
Jeffrey R. Gour and
Piotr Piecuch and
Marta W\loch Extension of the active-space
equation-of-motion coupled-cluster
methods to radical systems: The
EA-EOMCCSDt and IP-EOMCCSDt approaches 2854--2874
Vladimir V. Ivanov and
Ludwik Adamowicz and
Dmitry I. Lyakh Dissociation of the fluorine molecule:
CASCCSD method and other many-particle
models . . . . . . . . . . . . . . . . . 2875--2880
Noureddine Absi and
Philip Hoggan Analytical evaluation of molecular
electronic integrals using Poisson's
equation: Exponential-type orbitals and
atom pairs . . . . . . . . . . . . . . . 2881--2888
J.-S. McEwen and
S. H. Payne and
H. J. Kreuzer and
C. Bracher Hopping kinetics on a finite 1D chain:
An exact analysis . . . . . . . . . . . 2889--2903
Adele M. Robbins and
Ping Jin and
Tore Brinck and
Jane S. Murray and
Peter Politzer Electrostatic potential as a measure of
gas phase carbocation stability . . . . 2904--2909
David Asturiol and
Miquel Duran and
Pedro Salvador and
Miquel Torrent-Sucarrat BSSE-free hardness profiles of hydrogen
bond exchange in the hydrogen fluoride
dimer . . . . . . . . . . . . . . . . . 2910--2919
T. C. Dinadayalane and
G. Narahari Sastry and
Jerzy Leszczynski Comprehensive theoretical study towards
the accurate proton affinity values of
naturally occurring amino acids . . . . 2920--2933
Reeshemah N. Allen and
M. K. Shukla and
Demarcio Reed and
Jerzy Leszczynski Ab initio study of the structural
properties of ascorbic acid (vitamin C) 2934--2943
David Deerfield II and
Charles H. Davis and
Troy Wymore and
Darrel W. Stafford and
Lee G. Pedersen Quantum chemical study of the mechanism
of action of vitamin K epoxide reductase
(VKOR) . . . . . . . . . . . . . . . . . 2944--2952
Felix Hanke and
Hans Jürgen Kreuzer Nonequilibrium dynamics of single
polymer molecules: Relaxation close to
and far from equilibrium . . . . . . . . 2953--2959
Andreas Serr and
Roland R. Netz Polarizabilities of hydrated and free
ions derived from DFT calculations . . . 2960--2974
Ilya Yanov and
Yana Kholod and
Tomekia Simeon and
Anna Kaczmarek and
Jerzy Leszczynski Local minima conformations of the
Sc$_3$N @C$_{80}$ endohedral complex: Ab
initio quantum chemical study and
suggestions for experimental
verification . . . . . . . . . . . . . . 2975--2980
Ping Lin and
Weitao Yang and
Lars C. Pedersen and
Masa Negishi and
Lee G. Pedersen Searching for the minimum energy path in
the sulfuryl transfer reaction catalyzed
by human estrogen sulfotransferase: Role
of enzyme dynamics . . . . . . . . . . . 2981--2998
D. R. Alcoba and
C. Valdemoro Erratum: Spin structure and properties
of the correlation matrices
corresponding to pure spin states:
Controlling the $S$-representability of
these matrices, International Journal of
Quantum Chemistry (2005) 102(5) 629--644 2999--2999
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 3001--3001
Anonymous List of participants . . . . . . . . . . 3002--3017
Paul W. Chun The Planck--Benzinger thermal work
function in the condensation of water
vapor . . . . . . . . . . . . . . . . . 3018--3031
N. H. March Quantum statistics of charged particles
and fingerprints of Wigner
crystallization in $D$ dimensions . . . 3032--3042
Kenneth Elkner and
R. C. Binning, Jr. and
Daniel E. Bacelo Structures and G3X energies of
C$_3$H$_3$N$^+$ intermediates . . . . . 3043--3047
Hidemi Nagao and
Hiroyuki Kawabe Theoretical studies of the effect of
pair scattering process on two-gap
superconductivity in Eliashberg theory 3048--3055
Volkhard May Open system dynamics approach to
polyatomic molecules: Excitons in
chromophore complexes . . . . . . . . . 3056--3070
Ayumu Sugiyama and
Yuichiro Takamatsu and
Keigo Nishikawa and
Hidemi Nagao and
Kiyoshi Nishikawa Docking stability and electronic
structure of azurin--cytochrome
c$_{551}$ complex system . . . . . . . . 3071--3078
Kimikazu Sugimori and
Tomoya Ito and
Yusuke Takata and
Kazuhiro Ichitani and
Hidemi Nagao and
Kiyoshi Nishikawa Theoretical study of the dissociation
process by multiphoton absorption in the
diatomic molecule . . . . . . . . . . . 3079--3086
Viraht Sahni and
Marlina Slamet Quantal density functional theory: Wave
function arbitrariness of the
noninteracting fermion model . . . . . . 3087--3096
Vincent Liégeois and
Olivier Quinet and
Beno\^\it Champagne Investigation of polyethylene helical
conformations: Theoretical study by
vibrational Raman optical activity . . . 3097--3107
Minaru Kawamura and
Takuji Morimoto and
Yoshiyuki Mori and
Ryuichi Sawae and
Kenichi Takarabe and
Yoshinori Manmoto Decoherence of a
Greenberger--Horne--Zeilinger state in a
five-qubit NMR quantum computer . . . . 3108--3112
Philippe d'Antuono and
Edith Botek and
Beno\^\it Champagne Theoretical investigation of the chain
length effects on the NMR chemical
shifts of oligomers . . . . . . . . . . 3113--3121
Frank C. Pickard IV and
Daniel R. Griffith and
Skylar J. Ferrara and
Matthew D. Liptak and
Karl N. Kirschner and
George C. Shields CCSD(T), W1, and other model chemistry
predictions for gas-phase deprotonation
reactions . . . . . . . . . . . . . . . 3122--3128
J. Karwowski and
G. Pestka and
M. Stanke and
F. E. Harris Representation of the Dirac equation and
the variational principle . . . . . . . 3129--3139
Nicholas P. Labello and
Antonio M. Ferreira and
Henry A. Kurtz Correlated, relativistic, and basis set
limit molecular polarizability
calculations to evaluate an augmented
effective core potential basis set . . . 3140--3148
Lonnie D. Crosby and
Henry A. Kurtz Application of electronic structure and
transition state theory: Reaction of
hydrogen with silicon radicals . . . . . 3149--3159
J. Récamier and
M. Gorayeb and
W. L. Mochán and
J. L. Paz Lie algebraic method applied to a pulsed
anharmonic oscillator . . . . . . . . . 3160--3166
Oleg Gritsenko and
Evert Jan Baerends Correct dissociation limit for the
exchange-correlation energy and
potential . . . . . . . . . . . . . . . 3167--3177
J. Sapirstein Interplay of relativistic and nuclear
effects in few-electron atoms and ions 3178--3185
Frank E. Harris and
Hendrik J. Monkhorst Recurrence relations for fully
correlated Gaussians with odd powers of
interparticle coordinates . . . . . . . 3186--3189
Ron Shepard and
Michael Minkoff Optimization of nonlinear wave function
parameters . . . . . . . . . . . . . . . 3190--3207
Yuriy Mokrousov and
Nicolae Atodiresei and
Gustav Bihlmayer and
Stefan Blügel Magnetic anisotropy energies of
metal--benzene sandwiches . . . . . . . 3208--3213
Maria J. Lundqvist and
Mattias Nilsing and
Petter Persson and
Sten Lunell DFT study of bare and dye-sensitized
TiO$_2$ clusters and nanocrystals . . . 3214--3234
M. Van Faassen Quantum defect as a powerful tool for
studying Rydberg transition energies
with density functional theory . . . . . 3235--3241
E. Engel and
H. Jiang Orbital-dependent representation of the
correlation energy functional:
Properties of second-order Kohn--Sham
perturbation expansion . . . . . . . . . 3242--3259
Volodymyr Babin and
Jason Baucom and
Thomas A. Darden and
Celeste Sagui Molecular dynamics simulations of
polarizable DNA in crystal environment 3260--3269
Kenichi Dedachi and
Takayuki Natsume and
Taisuke Nakatsu and
Yasuyuki Ishikawa and
Noriyuki Kurita Charge transfer in single- and
double-strand DNAs: Theoretical analysis
based on molecular orbital method . . . 3270--3277
Takayuki Natsume and
Yasuyuki Ishikawa and
Kenichi Dedachi and
Takayuki Tsukamoto and
Noriyuki Kurita DFT study of the electronic properties
of DNA--DNA and PNA--DNA double strands 3278--3287
M. Shoji and
K. Koizumi and
Y. Kitagawa and
S. Yamanaka and
M. Okumura and
K. Yamaguchi and
Y. Ohki and
Y. Sunada and
M. Honda and
K. Tatsumi Theory of chemical bonds in
metalloenzymes V: Hybrid-DFT studies of
the inorganic [8Fe--7S] core . . . . . . 3288--3302
R. Takeda and
S. Yamanaka and
K. Yamaguchi Resonating broken-symmetry approach to
biradicals and polyradicals . . . . . . 3303--3311
Shusuke Yamanaka and
Kazuto Nakata and
Takeshi Ukai and
Toshikazu Takada and
Kizashi Yamaguchi Multireference density functional theory
with orbital-dependent correlation
corrections . . . . . . . . . . . . . . 3312--3324
K. Nakata and
T. Ukai and
S. Yamanaka and
T. Takada and
K. Yamaguchi CASSCF version of density functional
theory . . . . . . . . . . . . . . . . . 3325--3333
Vincent Meunier and
Wenchang Lu and
Bobby G. Sumpter and
Jerry Bernholc Density functional theory studies of
quantum transport in molecular systems 3334--3342
Richard H. Squire and
Norman H. March Changing an insulating state with
Wigner-like correlations into a
superconductor with applications to
doped fullerides . . . . . . . . . . . . 3343--3363
Geoffrey B. Churchill and
Kenneth B. Wiberg and
Robert K. Bohn and
H. Harvey Michels Conformational studies of 3-hexyne . . . 3364--3370
David A. Micha Density matrix calculations of gaseous
and adsorbate dynamics in electronically
excited molecular systems . . . . . . . 3371--3382
C. H. Patterson Comparison of hybrid density functional,
Hartree--Fock, and GW calculations on
NiO . . . . . . . . . . . . . . . . . . 3383--3386
O. Dolgounitcheva and
V. G. Zakrzewski and
Mark R. Sterling and
A. Kletsov and
Yu. Dahnovsky and
J. V. Ortiz Correlated Ab initio electron
propagators in the study of molecular
wires . . . . . . . . . . . . . . . . . 3387--3392
Andrew G. Taube and
Rodney J. Bartlett New perspectives on unitary
coupled-cluster theory . . . . . . . . . 3393--3401
P. Leiva and
M. Piris Description of high-spin restricted
open-shell molecules with the Piris
natural orbital functional . . . . . . . 1--11
L. Chaos-Cador and
E. Ley-Koo Common generating function for
two-dimensional hydrogen atom complete
wave functions . . . . . . . . . . . . . 12--22
Yutaka Imamura and
Hiromi Nakai Analysis of self-interaction correction
for describing core excited states . . . 23--29
Marcin Makowski Simple yet powerful techniques for
optimization of horizontal recursion
steps in Gaussian-type two-electron
integral evaluation algorithms . . . . . 30--36
P. Fuentealba and
E. Chamorro and
C. Cárdenas Further exploration of the Fukui
function, hardness, and other reactivity
indices and its relationships within the
Kohn--Sham scheme . . . . . . . . . . . 37--45
Weichao Zhang and
Benni Du Ab initio quantum chemical studies of
the reactions of CF$_3$CFHO$_2$ with
HO$_2$ . . . . . . . . . . . . . . . . . 46--55
Petr \vCársky Efficient evaluation of Coulomb
integrals in a mixed Gaussian and
plane-wave basis . . . . . . . . . . . . 56--62
Seung Joo Cho and
Adel A. Mohamed and
Shaaban A. K. Elroby Theoretical investigation of the
tautomerism of isoorotic acid in gaseous
and aqueous phases . . . . . . . . . . . 63--71
Patrick Chaquin and
Hilaire Chevreau Theoretical study of one-electron bonds
in a series of high-spin
lithium--beryllium--hydrogen clusters:
``Valence shell single-electron
repulsion'' rule and electron
localization function analysis . . . . . 72--80
Yi Zhao and
Nan Li and
Wen Guo Xu and
Qian Shu Li Structure and stability of Be$_6$, Be,
and Be clusters . . . . . . . . . . . . 81--91
Chang Young Oh and
Heechol Choi and
Hong Lae Kim Ab initio study of the unimolecular
decomposition of 2-butenenitrile:
Molecular elimination channels . . . . . 92--104
Yongming Yu and
Shengyu Feng Theoretical study of thermal
rearrangements of $ \alpha
$-silylalcohols: Effects of substituents
attached to the silicon atom on the
reactions . . . . . . . . . . . . . . . 105--115
Mitsuo Shoji and
Kenichi Koizumi and
Takeshi Taniguchi and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes III: Full geometry
optimization and vibration analysis of
ferredoxin-type [2Fe--2S] cluster . . . 116--133
Y. Soujanya and
M. Punnagai and
B. Sateesh and
G. Narahari Sastry DFT study of core-modified porphyrin
isomers . . . . . . . . . . . . . . . . 134--151
Ali Jameel Hameed and
Abraham F. Jalbout and
Bartosz Trzaskowski Theoretical study of molecular and
electronic structure of
2-Se-(2-methyl-2-propenyl)-1-benzoic
acid . . . . . . . . . . . . . . . . . . 152--158
Zhijun Gong and
Jolanta B. Lagowski Singlet excitation energies of thiophene
derivatives of fluorene: TD-DFT study 159--171
Muhannad Altarsha and
Gérald Monard and
Bertrand Castro Comparative semiempirical and ab initio
study of the structural and chemical
properties of uric acid and its anions 172--181
Senjuti De and
Michael G. B. Drew and
David W. Price and
Samik Nag and
Dipankar Datta Protonation of phenylboronic acid:
Comparison of G3B3 and G2MP2 methods . . 182--188
Bagrat A. Shainyan Computational study of
4-fluoro-4-chloro- and
4-fluoro-4-bromo-4-silathiacyclohexane
S-oxides: Effect of halogen on the SO $
\rightarrow $ Si intramolecular
coordination in the boat and twist
conformers . . . . . . . . . . . . . . . 189--199
Henk M. Buck Trigonal pyramidal carbon geometry as
model for electrophilic
addition--substitution and elimination
reactions and its significance in
enzymatic processes . . . . . . . . . . 200--211
Ajay Chaudhari and
Shyi-Long Lee Theoretical study of 3d-metal
mononitrides using DFT method . . . . . 212--218
Aihua Nie and
Jinping Wu and
Chenggang Zhou and
Shujuan Yao and
Chen Luo and
Robert C. Forrey and
Hansong Cheng Structural evolution of subnano platinum
clusters . . . . . . . . . . . . . . . . 219--224
Liancai Ning and
Jinping Wu and
Chenggang Zhou and
Shujuan Yao and
Zhenbang Pi and
Hansong Cheng Influence of sequential lithium
insertions on the physical properties of
spinel manganese oxide . . . . . . . . . 225--231
Fernando Mendizabal and
Claudio Olea-Azar Theoretical study in
[C$_2$H$_4$--Tl]$^+$ and
[C$_2$H$_2$--Tl]$^+$ complexes . . . . . 232--239
Hongyu Zhang and
Qimin Liang and
Yueyuan Xia and
Mingwen Zhao and
Yanju Ji and
Chen Song and
Xiangdong Liu and
Bingyun Zhang Theoretical study of the $ \cdot $H
reaction with cytosine . . . . . . . . . 240--246
Yi Zeng and
Yi Ren Density functional theory study of
tautomerization of 2-aminothiazole in
the gas phase and in solution . . . . . 247--258
Leif A. Eriksson and
Nino Russo and
Jesus M. Ugalde Second International Theoretical
Biophysics Symposium, Örebro University,
Sweden, June 28--July 1, 2005 . . . . . 259--260
Anonymous List of participants . . . . . . . . . . 261--264
S. Chiodo and
G. N. Chuev and
S. E. Erofeeva and
M. V. Fedorov and
N. Russo and
E. Sicilia Comparative study of electrostatic
solvent response by RISM and PCM methods 265--274
Christopher Exley and
James Beardmore and
Gordon Rugg Computational approach to the
blood--aluminum problem? . . . . . . . . 275--278
Juraj Bunta and
Martin Dahlberg and
Leif Eriksson and
Nikolai Korolev and
Aatto Laaksonen and
Raimo Lohikoski and
Alexander Lyubartsev and
Miroslav Pinak and
Patric Schyman Solvating, manipulating, damaging, and
repairing DNA in a computer . . . . . . 279--291
Alexandra T. P. Carvalho and
Pedro A. Fernandes and
Maria J. Ramos Parameterization of AZT---A widely used
nucleoside inhibitor of HIV-1 reverse
transcriptase . . . . . . . . . . . . . 292--298
I. S. Moreira and
P. A. Fernandes and
M. J. Ramos Hot spot computational identification:
Application to the complex formed
between the hen egg white lysozyme (HEL)
and the antibody HyHEL-10 . . . . . . . 299--310
T. Marino and
D. Mazzuca and
M. Toscano and
N. Russo and
A. Grand Gas phase interaction of zinc ion with
purine and pyrimidine DNA and RNA bases 311--317
Stefano Alcaro and
Tiziana Marino and
Francesco Ortuso and
Nino Russo Conformational behavior of
antineoplastic peptides Dolastatin 10
and Dolastatin 15 from Monte Carlo and
molecular dynamics simulations . . . . . 318--325
A. O. Litinsky and
V. N. Perminov and
G. Y. Vasiljeva Peculiarities of the silica surface
center structure in rigid
dehydroxidation conditions . . . . . . . 326--329
Heping Zhang and
Yujun Yang Resistance distance and Kirchhoff index
in circulant graphs . . . . . . . . . . 330--339
Mohammad Reza Darafsheh and
Arash Darafsheh and
Ali Reza Ashrafi Nonrigid group theory for
1,3,5-trimethylbenzene . . . . . . . . . 340--344
S. A. Alexander and
R. L. Coldwell Rovibrationally averaged properties of
H$_2$ using Monte Carlo methods . . . . 345--352
Sabyasachi Kar and
Y. K. Ho Bound D-states of helium atom under
Debye screening . . . . . . . . . . . . 353--358
Hassan Rabaâ and
Bernd Engels and
Thomas Hupp and
A. Stephen K. Hashmi Theoretical study of the reaction of
alkynes with furan catalyzed by AuCl$_3$
and AuCl . . . . . . . . . . . . . . . . 359--365
Shi-Hai Dong and
M. Lozada-Cassou and
Jiang Yu and
Felipe Jiménez-Ángeles and
A. L. Rivera Hidden symmetries and thermodynamic
properties for a harmonic oscillator
plus an inverse square potential . . . . 366--371
Eugene S. Kryachko Formula that accounts a number of atoms
within a period of the periodic table 372--373
Yi Luo and
Zhaomin Hou Modeling $ \eta^5$-C$_5$Me$_4$SiMe$_3$
with $ \eta^3$-C$_3$H$_5$ for DFT study
of a tetranuclear yttrium polyhydrido
complex [($
\eta^5$-C$_5$Me$_4$SiMe$_3$)YH$_2$]$_4$ 374--381
Gustavo A. Arteca and
O. Tapia Generalized electronic diabatic approach
to structural similarity and the Hammond
postulate . . . . . . . . . . . . . . . 382--395
Ying Liu and
Wenqing Liu and
Haiyang Li and
Yong Yang and
Shuang Cheng Interaction of the important species HNO
and HFSO$_2$ in the atmosphere:
Theoretical study of the N H and S H
blue-shifted hydrogen bonds . . . . . . 396--402
Martina Kieninger and
Raúl E. Cachau and
Heinz Oberhammer and
Oscar N. Ventura Comparison of large basis set DFT and
MP2 calculations in the study of the
barrier for internal rotation of
2,3,5,6-tetrafluoroanisole . . . . . . . 403--417
Pedro Gili and
Athanassios C. Tsipis Electronic structure calculations on
multiply charged anions containing
M\bondS bonds (M = Cr, Mo, W) and their
heterobimetallic cluster complexes . . . 418--439
Liuming Yan and
Jorge M. Seminario Electron transport in nano-Gold--Silicon
interfaces . . . . . . . . . . . . . . . 440--450
Xiu Hui Lu and
Hai Bin Yu and
Wei Rong Wu and
Yue Hua Xu Theoretical studies of mechanisms of
cycloaddition reaction between
difluoromethylene carbene and acetone 451--457
Joonghan Kim and
Yoon Sup Lee and
Hyotcherl Ihee Density functional and ab initio studies
on structures and energies of the ground
state of CrCO . . . . . . . . . . . . . 458--463
Moses Salci and
Evgeny Yarevsky and
Sergey B. Levin and
Nils Elander Finite element investigation of the
ground states of the helium trimers
$^4$He$_3$ and $^4$He$_2$ \bond$^3$He 464--468
Wolfgang Förner and
Hassan M. Badawi Symmetric ring puckering potential in
thietane-1,1-dioxide compared with
experiment and analysis of theoretical
vibrational spectra . . . . . . . . . . 469--479
M. Samsonowicz and
R. \'Swis\locka and
E. Regulska and
W. Lewandowski Experimental and theoretical IR, Raman,
NMR spectra of 2-, 3-, and
4-nitrobenzoic acids . . . . . . . . . . 480--494
Gültekin Çelik and
Erhan Akin and
Hamdi \cSükür Kiliç Comparison of transition probabilities
calculated using different parameters on
WBEPM theory for some p-d and d-p
transitions in excited atomic nitrogen 495--500
Yan-Hua Wang and
Jian-Wei Zou and
Yun-Xiang Lu and
Qing-Sen Yu and
Hui-Ying Xu Single-electron halogen bond: Ab initio
study . . . . . . . . . . . . . . . . . 501--506
Lai-Cai Li and
Dong Zha and
Yan Zheng and
Xin Wang and
An-Min Tian and
Ning-Bew Wong Theoretical study of molecular
interaction between tirapazamine
enzymatic catalysis metabolites and
water . . . . . . . . . . . . . . . . . 507--514
Xinfang Su and
Xinlu Cheng and
Yonggang Liu and
Qinghuan Li Theoretical calculation of bond
dissociation energies and heats of
formation for nitromethane and
polynitromethanes with density
functional theory . . . . . . . . . . . 515--521
Abraham F. Jalbout and
Xin-Hua Li and
Hakima Abou-Rachid Analytical potential energy functions
and theoretical spectroscopic constants
for MX/MX$^-$ (M $=$ Ge, Sn, Pb; X O, S,
Se, Te, Po) and LuA (A $=$ H, F)
systems: Density functional theory
calculations . . . . . . . . . . . . . . 522--539
O. Bayrak and
I. Boztosun and
H. Ciftci Exact analytical solutions to the
Kratzer potential by the asymptotic
iteration method . . . . . . . . . . . . 540--544
Mauro L. Franco and
Dalva E. C. Ferreira and
Hélio F. Dos Santos and
Wagner B. De Almeida Temperature-dependent conformational
analysis of cyclononane: An ab initio
study . . . . . . . . . . . . . . . . . 545--555
Santosh Kumar and
Patrick K. Schelling Basis-set optimization for
first-principles simulation of liquid
water . . . . . . . . . . . . . . . . . 556--566
Quan Li and
Fang-Qian Huang Hydrogen bonding structure and many-body
interactions in
1,3,5-triazine--(water)$_3$ and
1,2,4-triazine--(water)$_3$ complexes 567--573
Julien Preat and
Pierre-François Loos and
Xavier Assfeld and
Denis Jacquemin and
Eric A. Perp\`ete DFT and TD-DFT investigation of IR and
UV spectra of solvated molecules:
Comparison of two SCRF continuum models 574--585
Shoujun Xu and
Heping Zhang Hosoya polynomials of armchair
open-ended nanotubes . . . . . . . . . . 586--596
A. K. Singh and
P. C. Mishra Off-atomic site charges in some anions,
metal cations, and complexes:
Significance for electrostatic
properties and binding . . . . . . . . . 597--608
Mitsuo Shoji and
Kenichi Koizumi and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes IV: Hybrid-DFT study of
Rieske-type [2Fe\bond2S] clusters . . . 609--627
Catalina Soriano-Correa and
Juan F. Sánchez Ruiz and
A. Raya and
Rodolfo O. Esquivel Electronic structure and physicochemical
properties of selected penicillins . . . 628--636
Zhao-Ming Xue and
Chun-Hua Chen Theoretical study of electrical and
electrochemical properties of
cyclopentanepentaone and its
dicyanomethylene derivatives . . . . . . 637--646
Vikas Associated and correlated quantum fluid
dynamics in laser-induced ionization of
helium . . . . . . . . . . . . . . . . . 647--656
Wei-Long Quan and
Ping-Ying Tang and
Bi-Yu Tang Quantum scattering calculation for
reaction Br + H$_2$ on two potential
energy surfaces . . . . . . . . . . . . 657--664
Kai Tang and
Fu Qiang Shi Comparative analysis of blue-shifted
hydrogen bond versus conventional
hydrogen bond in methyl radical
complexes . . . . . . . . . . . . . . . 665--669
Christophe Vande Velde and
Evi Bultinck and
Karla Tersago and
Christian Van Alsenoy and
Frank Blockhuys From anisole to
1,2,4,5-tetramethoxybenzene: Theoretical
study of the factors that determine the
conformation of methoxy groups on a
benzene ring . . . . . . . . . . . . . . 670--679
I. Bhattacharyya and
N. C. Bera and
A. K. Das Theoretical study of XCN$^-$ (X F,Cl)
anions . . . . . . . . . . . . . . . . . 680--684
Serguei Fomine and
Patricia Guadarrama and
Mikhail Zolotukhin DFT and local MP2 study of switching
process in a pH controllable molecular
``shuttle'' . . . . . . . . . . . . . . 685--693
Rajiv Saha and
Dongxia Ma and
Danny L. Yeager Modification of optimal complete active
space choices for the
multiconfigurational spin-tensor
electron propagator method for
ionization potentials . . . . . . . . . 694--702
John M. Herbert Magnitude and significance of the
higher-order reduced density matrix
cumulants . . . . . . . . . . . . . . . 703--711
Marjorie Bertolus and
Mireille Defranceschi Optimizing the formula of rare
earth-bearing materials: A computational
chemistry investigation . . . . . . . . 712--721
Liu Yong and
Shao Dan Wu and
Xian Xing Chi Theoretical study of aromaticity in
small hydrogen and metal cation clusters
X$^{3+}$ (X $=$ H, Li, Na, K, and Cu) 722--728
Murat Ati\cs and
Cem Özdo\ugan and
Ziya B. Güvenç Structure and energetic of B$_n$ $ (n =
2 {\rm - -}12)$ clusters: Electronic
structure calculations . . . . . . . . . 729--744
Yanyan Zhu and
Mingsheng Tang and
Xiaoyu Shi and
Yufen Zhao Quantum chemical study of cyclic
dipeptides . . . . . . . . . . . . . . . 745--753
Jorge M. Seminario and
Liuming Yan Cascade configuration of logical gates
processing information encoded in
molecular potentials . . . . . . . . . . 754--761
W. Szczepanik and
M. Dulak and
T. A. Wesolowski Comment on ``On the original proof by
reductio ad absurdum of the
Hohenberg--Kohn theorem for
many-electron Coulomb systems'' . . . . 762--763
Florian Dufey Comment on ``The electron-pair origin of
anti-aromaticity: Spectroscopic
manifestations'' . . . . . . . . . . . . 764--768
S. Vijayakumar and
P. Kolandaivel Isomerization study of C$_5$H$_5$NO
molecules . . . . . . . . . . . . . . . 769--781
Andrea Bordoni and
Nicola Manini Systematic calculation of molecular
vibrational spectra through a complete
Morse expansion . . . . . . . . . . . . 782--797
H. E. Montgomery, Jr. and
N. A. Aquino and
K. D. Sen Degeneracy of confined $D$-dimensional
harmonic oscillator . . . . . . . . . . 798--806
Carlos Cárdenas and
Eduardo Chamorro and
Marcelo Galván and
Patricio Fuentealba Nuclear Fukui functions from nonintegral
electron number calculations . . . . . . 807--815
Xiao-Yin Pan and
Viraht Sahni and
Lou Massa Normalization and Fermi--Coulomb and
Coulomb hole sum rules for approximate
wave functions . . . . . . . . . . . . . 816--823
N. C. Bera and
I. Bhattacharyya and
A. K. Das Spectroscopic constants and molecular
properties of rare-gas diatomic molecule
in Lennard-Jones potential: Ab initio
and density functional study . . . . . . 824--831
A. L. Frapiccini and
V. Y. Gonzalez and
J. M. Randazzo and
F. D. Colavecchia and
G. Gasaneo L$^2$ discretization of Sturmian wave
functions for Coulomb-like potentials 832--844
G. G. Hall and
D. Rees Atomic and molecular cubature grids . . 845--857
A. I. Panin 1-Density operators and algebraic
version of the Hohenberg--Kohn theorem 858--874
Bo Zhou Upper bounds for the Zagreb indices and
the spectral radius of series-parallel
graphs . . . . . . . . . . . . . . . . . 875--878
D. Zorrilla Cuenca and
J. Sánchez Márquez and
M. Fernández Núñez and
R. Rodríguez Huertas Quasi-random integration in quantum
chemistry: Efficiency, stability, and
application to the study of small atoms
and molecules constrained in spherical
boxes . . . . . . . . . . . . . . . . . 879--893
Nurcan \cS. Tüzün and
Viktorya Aviyente Modeling the cyclopolymerization of
diallyl ether and methyl $ \alpha
$-[(allyloxy)methyl]acrylate . . . . . . 894--906
J. Mitroy and
M. W. J. Bromley and
K. Ratnavelu Convergence of an $s$-wave calculation
of the He ground state . . . . . . . . . 907--920
Qiang-Gen Li and
Guo-Ming Liang and
Xin Wang and
San-Yan Chu and
Yi Ren Ab initio computational modeling on the
tautomerism of monochalcogenocarboxylic
acids CH$_3$C(O)XH (X $=$ S, Se, and Te)
in the polar and aprotic solution . . . 921--929
Shabaan A. K. Elroby and
Kyu Hwan Lee and
Jung Soo Oh and
Hwan Won Chung and
Seung Joo Cho and
Kyungsoo Paek Reorganization of highly preorganized
hosts upon cation complexation: Ab
initio study of fluorospherands . . . . 930--936
Hanlu Wang and
Xueye Wang and
Ling Wang and
Hengliang Wang and
Aihong Liu Time-dependent density functional theory
study of electronic spectrum property
for carbazolyl--pyridinyl alternating
copolymers . . . . . . . . . . . . . . . 937--945
S. Bhattacharyya and
A. N. Sil and
T. K. Mukherjee and
P. K. Mukherjee and
P. Vasu Electron affinity of exotic systems
under Debye plasma . . . . . . . . . . . 946--951
Yuexing Zhang and
Xue Cai and
Xianxi Zhang and
Hui Xu and
Zhongqiang Liu and
Jianzhuang Jiang Time-dependent density functional theory
studies of the electronic absorption
spectra of metallophthalocyanines of
group IVA . . . . . . . . . . . . . . . 952--961
Yuhui Qu and
Youzhong Zhang Theoretical study of structure and
vibrational properties of Mg$_n$O$_n$ $
(n = 3 {\rm - -}10)$ clusters . . . . . 962--967
Giorgio Sonnino and
Jarah Evslin Geometrical thermodynamic field theory 968--987
Hyun-Il Seo and
Ju-Yong Sun and
Chang-Ho Shin and
Seung-Joon Kim Structure and dissociation energy of
weakly bound H$_{2n + 1}$$^+$ $ (n = 5
{\rm - -}8)$ complexes . . . . . . . . . 988--997
S. Abdul-Al and
M. Korek and
A. R. Allouche and
M. Aubert Frécon Theoretical structure of the low-laying
electronic states of the molecule YBr 998--1007
Yujun Zheng and
Shiliang Ding Highly excited vibrational levels of
triatomic molecule N$_2$O: U(4)
algebraic model . . . . . . . . . . . . 1008--1014
Shulei Zhao and
Zhengyu Zhou and
Wenjuan Wang and
Hongkun Ma Study of conformational and optical
rotation for the alaninamide . . . . . . 1015--1026
Anonymous Erratum: Marcel Swart, Matthias
Bickelhaupt, Optimization of strong and
weak coordinates, International Journal
of Quantum Chemistry (2006) \bf 106(12),
2536--2544 . . . . . . . . . . . . . . . 1027--1027
V. Kapshai and
Tatjana Alferova and
Nils Elander Integral equations and complex resonance
energies for analytical potentials . . . 1029--1039
O. Bayrak and
I. Boztosun Application of the asymptotic iteration
method to the exponential cosine
screened Coulomb potential . . . . . . . 1040--1045
J. Ortega-Castro and
L. Alfonso-Méndez and
P. Otto and
A. Hernández-Laguna Soft Coulomb hole method applied to
molecules . . . . . . . . . . . . . . . 1046--1059
Stefan Duret and
Hassan Safouhi The W algorithm and the D transformation
for the numerical evaluation of
three-center nuclear attraction
integrals . . . . . . . . . . . . . . . 1060--1066
N. C. Bera and
I. Bhattacharyya and
A. K. Das Theoretical study of spectroscopic
constants and molecular properties of
rare-gas diatomic cations . . . . . . . 1067--1072
Michael Springborg and
Kaspar Hegetschweiler Some continuous geometry transitions and
the consequences for a transition-metal
atom . . . . . . . . . . . . . . . . . . 1073--1084
Dan Bing and
Yongfang Zhao and
Fengyou Hao and
Xinying Li and
Fengli Liu and
Guohua Zhang and
Pingxia Zhang Ab initio study on the reaction
mechanism of ozone with bromine atom . . 1085--1091
Mingqiang Huang and
Zhenya Wang and
Yong Yang and
Liqing Hao and
Wenwu Zhao and
Xiaoming Gao and
Li Fang and
Weijun Zhang Intramolecular hydrogen bond in the
hydroxycyclohexadienyl peroxy radicals 1092--1098
V. K. Rastogi and
M. A. Palafox and
Surabhi Singhal and
S. P. Ojha and
W. Kiefer Geometrical parameters, vibrational
wavenumbers, and relationships
established with six
difluorobenzonitriles . . . . . . . . . 1099--1114
A. F. Jalbout and
B. Trzaskowski and
E. C. M. Chen and
E. S. Chen and
Ludwik Adamowicz Electron affinities, gas phase
acidities, and potential energy curves:
Benzene . . . . . . . . . . . . . . . . 1115--1125
Svetlana V. Keshtova and
Fatima M. Keshtova Investigation of influence of electrical
induction on electrostatic interaction
of atoms and molecules in solution. 1.
Dependence of atomic charges in molecule
from environment based on the model of
FQ theory . . . . . . . . . . . . . . . 1126--1141
Jing-Gang Gai and
Yi Ren Theoretical study of the gas-phase
S$_N$2 reactions of X$^-$ with CH$_3$OY
(X, Y $=$ Cl, Br, I) . . . . . . . . . . 1142--1149
M. W. J. Bromley and
J. Mitroy Convergence of the partial wave
expansion of the He ground state . . . . 1150--1161
Abdul Rehaman and
Laura Gagliardi and
Pekka Pyykkö Pocket and antipocket conformations for
the CH$_4$ @C$_{84}$ endohedral
fullerene . . . . . . . . . . . . . . . 1162--1169
Jose M. Alía and
Howell G. M. Edwards Vibrational dynamics of hydrogen-bonded
HCN complexes with OH and NH acids:
Computational DFT systematic study . . . 1170--1180
Guang-Tao Yu and
Xu-Ri Huang and
Yi-Hong Ding and
Wei Chen and
Chia-Chung Sun Theoretical study of the Si$_2$NO
potential energy surface . . . . . . . . 1181--1193
Pradeep R. Varadwaj Quantum chemical investigation of linear
hydrogen bonding in ONCCN\dottedbondHX
(X = F, Cl, Br) dimers . . . . . . . . . 1194--1204
Li-Qing Dong and
Kai Niu and
Shu-Lin Cong Theoretical analysis of femtosecond
fluorescence depletion spectra and
vibrational relaxations of dye oxazine
750 and rhodamine 700 molecules in
acetone solution . . . . . . . . . . . . 1205--1214
Xiao-Ying Sun and
Zhi-Ru Li and
Di Wu and
Chia-Chung Sun Extraordinary superatom containing
double shell nucleus: Li(HF)$_3$Li
connected mainly by intermolecular
interactions . . . . . . . . . . . . . . 1215--1222
S. Olszewski and
T. Roli\'nski Density of electron states in
crystalline systems calculated in the
presence and absence of the magnetic
field . . . . . . . . . . . . . . . . . 1223--1240
Lili Sun and
Yingfei Chang and
Bo Hong and
Rongshun Wang Theoretical studies of structures and
stabilities of endohedral fullerenes
X$^{0 / n+}$ @ C$_32$ (X $=$ H, Li, Na,
K, Be, Mg, Ca, B, Al, C, Si, N, P, n =
1--3) . . . . . . . . . . . . . . . . . 1241--1247
Stefan Motiu and
Daniela Dogaru and
Valentin Gogonea Reactivation pathway of the hydrogenase
H-cluster: Density functional theory
study . . . . . . . . . . . . . . . . . 1248--1252
Chunsheng Duan and
Qunyan Wu and
Hongkun Ma and
Xinming Zhou and
Zhengyu Zhou Density functional theory study of the
interaction between formamide and uracil 1253--1260
Hujun Xie and
Zexing Cao Electron attachment to the DNA bases
adenine and guanine and dehydrogenation
of their anionic derivatives: Density
functional study . . . . . . . . . . . . 1261--1269
P. K. Shukla and
P. C. Mishra and
S. Suhai Reactions of guanine with methyl
chloride and methyl bromide:
O6-methylation versus charge transfer
complex formation . . . . . . . . . . . 1270--1283
Anonymous Notice: Jing-Gang Gai, Yi Ren,
Theoretical study of the gas-phase
S$_N$2 reactions of X$^-$ with CH$_3$OY
(X, Y $=$ Cl, Br, I), International
Journal of Quantum Chemistry (2006) . . 1284--1284
Aparna Saha and
Pranab Sarkar and
S. Adhikari Fourier grid Hamiltonian-based
multidimensional Floquet propagator
method for continuous, pulsed, and
bichromatic laser field: Application to
the multiphoton dissociation dynamics of
HCN molecule . . . . . . . . . . . . . . 1285--1294
Bo Liao and
Jiawei Luo and
Renfa Li and
Wen Zhu Novel method for analyzing proteome . . 1295--1300
Ksenia Shilyaeva and
Nils Elander and
Evgeny Yarevsky Role of resonances in building cross
sections: Comparison between the
Mittag-Leffler and the $T$-matrix Green
function expansion approaches . . . . . 1301--1315
Sung-Woo Park and
Suk Im and
Sungyul Lee and
C. Desfrançois Structure and stability of
glycine--(H$_2$O)$_3$ cluster and anion:
Zwitterion vs. canonical glycine . . . . 1316--1327
R. Takeda and
S. Yamanaka and
M. Shoji and
K. Yamaguchi Ab initio calculation of the
Dzyaloshinskii--Moriya parameters:
Spin-orbit GSO-HF, DFT, and CI
approaches . . . . . . . . . . . . . . . 1328--1334
O. I. Obolensky and
V. V. Semenikhina and
A. V. Solov'yov and
W. Greiner Interplay of electrostatic and van der
Waals forces in coronene dimer . . . . . 1335--1343
T. Cours and
S. Canneaux and
F. Bohr Features of the potential energy surface
for the reaction of HO$_2$ radical with
acetone . . . . . . . . . . . . . . . . 1344--1354
Kaimin Fan and
Yujun Zheng and
Weiyi Ren and
Shiliang Ding Exact quantum solutions of general
driven time-dependent quantum quadratic
system . . . . . . . . . . . . . . . . . 1355--1366
John Hanna El-Nakat and
Noha Ghanem and
Paolo Yammine and
Gary Willett and
Keith Fisher Determination of bond dissociation
energies using mass spectrometry . . . . 1367--1372
Jing-Gang Gai and
Yi Ren Density functional theory study on the
reactions of X$^-$ with CH$_3$SY (X, Y
$=$ F, Cl, Br, I) . . . . . . . . . . . 1373--1381
Takeshi Yanai and
Robert J. Harrison and
Takahito Nakajima and
Yasuyuki Ishikawa and
Kimihiko Hirao New implementation of molecular double
point-group symmetry in four-component
relativistic Gaussian-type spinors . . . 1382--1389
Thomas D. Rasmussen and
Pengyu Ren and
Jay W. Ponder and
Frank Jensen Force field modeling of conformational
energies: Importance of multipole
moments and intramolecular polarization 1390--1395
N. Tyutyulkov and
N. Drebov and
A. Staykov and
A. Tadjer New class of non-Kekulé radical
polymethines: Theoretical study . . . . 1396--1404
M. G. Marmorino and
Ryan W. Bauernfeind Approximate lower bounds of the
Weinstein and Temple variety . . . . . . 1405--1414
Ann M. Schmiedekamp and
Anthony Ginnetti and
Brian Piccione and
Kevin Cannon and
M. Dominic Ryan Six-coordinate Co$^{2+}$ with imidazole,
NH$_3$, and H$_2$O ligands: Approaching
spin crossover . . . . . . . . . . . . . 1415--1429
Ajeet Singh and
Shampa Chakraborty and
Bishwajit Ganguly Conformational analysis and the binding
sites of nitrilotriacetamide: A
computational study . . . . . . . . . . 1430--1436
Haizhen Ren and
Fuji Zhang Double hexagonal chains with maximal
energy . . . . . . . . . . . . . . . . . 1437--1445
Vladimir I. Pupyshev Simplest proof of the Jahn--Teller
theorem for molecular systems . . . . . 1446--1453
Fernando Mendizábal and
Claudio Olea-Azar and
Sebastian Miranda Theoretical study of the interaction
d$^{10}$-d$^8$ between Pt(0) and M(I) on
the [Pt(PH$_3$)$_3$MPH$_3$] complexes (M
$=$ Cu, Ag, Au) . . . . . . . . . . . . 1454--1458
Kenta Hongo and
Yoshiyuki Kawazoe and
Hiroshi Yasuhara Diffusion Monte Carlo study of
correlation in the hydrogen molecule . . 1459--1467
Jincan Chen and
Yong Shen and
Siyan Liao and
Lanmei Chen and
Kangcheng Zheng DFT-based QSAR study and molecular
design of AHMA derivatives as potent
anticancer agents . . . . . . . . . . . 1468--1478
Yun-Xiang Lu and
Jian-Wei Zou and
Yan-Hua Wang and
Qing-Sen Yu Substituent effects on noncovalent
halogen/$ \pi $ interactions:
Theoretical study . . . . . . . . . . . 1479--1486
Jing-Gang Gai and
Yi Ren Theoretical study of the gas-phase ion
pairs S$_N$2 reactions of LiX with
CH$_3$SY (X, Y $=$ F, Cl, Br, I) . . . . 1487--1494
Yi-Zhen Tang and
Hao Sun and
Ya-Ru Pan and
Xiu-Mei Pan and
Rong-Shun Wang DFT studies on the multi-channel
reaction of CH$_3$ S+NO$_2$ . . . . . . 1495--1501
Feng-You Hao and
Yong-Fang Zhao and
Xiao-Gong Jing and
Xin-Ying Li and
Feng-Li Liu Geometries, vibrational frequencies, and
electron affinities of X$_2$Cl (X $=$ C,
Si, Ge) clusters . . . . . . . . . . . . 1502--1507
Arvids Stashans and
Richard Rivera H-doped PbTiO$_3$: Structure and
electronic properties . . . . . . . . . 1508--1513
Giancarlo Cicero and
Chiara Carbonera and
Karin Valegård and
Janos Hajdu and
Inger Andersson and
Graziella Ranghino Study of the oxidative half-reaction
catalyzed by a non-heme ferrous
catalytic center by means of structural
and computational methodologies . . . . 1514--1522
Karina Van Sickle and
Lori Marie Culberson and
Jeremy Levin Holzmacher and
Mauricio Cafiero Evaluation of density functional theory
methods for the electronic interactions
between indole and substituted benzene:
Applications to horseradish peroxidase 1523--1531
Abraham F. Jalbout Stabilization of an excess electron on
molecular surfaces by a pair of HF
molecules . . . . . . . . . . . . . . . 1532--1539
Anonymous Notice: Jing-Gang Gai, Yi Ren, Density
functional theory study on the reactions
of X$^-$ with CH$_3$SY (X, Y $=$ F, Cl,
Br, I) International Journal of Quantum
Chemistry (2006) . . . . . . . . . . . . 1540--1540
Anonymous Notice: Jing-Gang Gai, Yi Ren,
Theoretical study of the gas-phase ion
pairs S$_N$2 reactions of LiX with
CH$_3$SY (X, Y = F, Cl, Br, I)
International Journal of Quantum
Chemistry (2006) . . . . . . . . . . . . 1541--1541
M. G. Marmorino New lower bound formula from the local
energy . . . . . . . . . . . . . . . . . 1543--1547
N. Aquino and
G. Campoy and
H. E. Montgomery, Jr. Highly accurate solutions for the
confined hydrogen atom . . . . . . . . . 1548--1558
H. Roohi and
B. Machiabadi Blue-shifted H-bond in aromatic
sulfines: An ab initio calculation . . . 1559--1565
Lucas R. Pettey and
Robert E. Wyatt Quantum wave packet dynamics on
multidimensional adaptive grids:
Applications of the moving boundary
truncation method . . . . . . . . . . . 1566--1573
Ali Hashem Essa Hammett MSP and Taft DSP analysis of
substituent effects on Mulliken charges
of 1-(arylmethylene)-1
H-cyclopropanaphthalene . . . . . . . . 1574--1577
James D. Talman Multipole expansions for numerical
orbital products . . . . . . . . . . . . 1578--1584
Dongju Zhang and
Hui Sun and
Fang Wang and
Chengbu Liu NO migration from
N-methyl-N-nitrosobenzene-sulfonamide to
3,6-dibromocarbazole: Concerted or
stepwise reaction path? . . . . . . . . 1585--1589
Anbarasan Kalaiselvan and
Ponnambalam Venuvanalingam Ring opening of boriranes vis-\`a-vis
aziridines: An ab initio and DFT probe
on the mechanisms . . . . . . . . . . . 1590--1597
Guo-Liang Dai and
Kang-Nian Fan Theoretical study of the reaction of
Cr$^+$ with SCO in gas phase . . . . . . 1598--1607
R. P. Martínez-Y-Romero and
H. N. Núñez-Yépez and
A. L. Salas-Brito Algebraic approach to radial ladder
operators in the hydrogen atom . . . . . 1608--1613
Yulan Zhu and
Shuyu Zhou and
Yuhe Kan and
Zhongmin Su Electronic structures and spectra of
porphyrin with fused benzoheterocycles:
DFT and TDDFT-PCM investigations . . . . 1614--1623
Ling Guo Density functional study of carbon
monoxide adsorption on small cationic,
neutral, and anionic aluminum nitride
clusters . . . . . . . . . . . . . . . . 1624--1631
Chen Luo and
Chenggang Zhou and
Jinping Wu and
T. J. Dhilip Kumar and
Naduvalath Balakrishnan and
Robert C. Forrey and
Hansong Cheng First principles study of small
palladium cluster growth and
isomerization . . . . . . . . . . . . . 1632--1641
R. C. Bernardi and
D. E. B. Gomes and
P. G. Pascutti and
A. S. Ito and
C. A. Taft and
A. T. Ota Water solvent and local anesthetics: A
computational study . . . . . . . . . . 1642--1649
Georgi Vayssilov and
Tzonka Mineva Preface: Third Humboldt Conference on
Computational Chemistry . . . . . . . . 1651--1652
Anonymous List of participants . . . . . . . . . . 1653--1656
Martin G. Gotsev and
Petko M. Ivanov Large-ring cyclodextrins. Further
support for the preferred conformations
of CD26 in water solution: Molecular
dynamics studies on CD26-derived
conformations of CDn $ (n = 24, 25, 27,
28, 29, 30) $ . . . . . . . . . . . . . 1657--1672
Theodosios G. Douvropoulos Positive width function and energy
indeterminacies in ammonia molecule . . 1673--1687
H. Zhekova and
A. Tadjer and
A. Ivanova and
J. Petrova and
N. Gospodinova Theoretical study of the structure and
electronic spectra of fully protonated
emeraldine oligomers . . . . . . . . . . 1688--1706
Alina Bora and
E. Seclaman and
L. Kurunczi and
Simona Funar-Timofei A preliminary MTD-PLS study for androgen
receptor binding of steroid compounds 1707--1713
Valentin Careja and
Simona Muntean and
Mircea Mracec and
Ludovic Sayti and
Zeno Simon Molecular modeling of some calcium and
magnesium ionic bridges . . . . . . . . 1714--1718
A. Tadjer and
A. Ivanova and
Y. Velkov and
S. Tzvetanov and
M. Gotsev and
B. Radoev Exploratory study of dielectric
properties of insoluble monolayers:
Molecular models . . . . . . . . . . . . 1719--1735
Lorentz Jäntschi and
Sorana-Daniela Bolboac\=a Modeling the octanol--water partition
coefficient of substituted phenols by
the use of structure information . . . . 1736--1744
T. Rusu and
V. Bulacovschi Computer aid molecular design based on
meta-heuristics techniques . . . . . . . 1745--1751
Angelina D. Popova and
Miglena. K. Georgieva and
Ognyan. I. Petrov and
Katya. V. Petrova and
Evelina. A. Velcheva IR spectral and structural studies of
4-aminobenzenesulfonamide
(sulfanilamide)-d$_0$, -d$_4$, and
-$^{15}$N, as well as their azanions:
Combined DFT B3LYP/experimental approach 1752--1764
Zhivko Velkov and
Yasen Velkov and
Elena Balabanova and
Alia Tadjer First principle study of the structure
of conjugated amides and thioamides . . 1765--1771
Valerije Vrcek DFT study of rearrangements in
cyclopentylheptenyl carbocations . . . . 1772--1781
Maria Mracec and
Aurelia Pascariu and
Stefan Berger and
Mircea Mracec New possible ionic structures in Wittig
reaction: Analysis of stability and
rotation barriers by semiempirical PM3
method . . . . . . . . . . . . . . . . . 1782--1793
Liliana Ostopovici and
Maria Mracec and
Mircea Mracec and
Ana Borota Exploring the binding site of the human
muscarinic M3 receptor: Homology
modeling and docking study . . . . . . . 1794--1802
Ana Borota and
Maria Mracec and
Ramona Rad and
Liliana Ostopovici and
Mircea Mracec Conformational analysis for some
nonclassical antagonists of histamine H3
receptor . . . . . . . . . . . . . . . . 1803--1813
Nevena I. Petkova and
Rositca D. Nikolova and
Anka G. Bojilova and
Georgi N. Vayssilov Influence of BH$_3$ and alkaline cation
released from the reduction agent on a
tandem reduction/acylation reaction---A
computational study . . . . . . . . . . 1814--1825
Béla Viskolcz and
Milan Szori and
Robert Izsak and
Szilard N. Fejer and
Imre G. Csizmadia Thermodynamic functions of
conformational changes, part IV:
Functional analysis of conformational
entropy of substituted ethane and
methanol . . . . . . . . . . . . . . . . 1826--1834
Heidar Raissi and
Effat Moshfeghi and
Abraham F. Jalbout and
Mohammad Saeid Hosseini and
Mustapha Fazli An approach to estimate the energy and
strength of the intramolecular hydrogen
bond in different conformers of
4-methylamino-3-penten-2-one . . . . . . 1835--1845
Lei Wang and
Haijun Wang Planar mono-, di-aza- and
phospha-naphthalene: Structure and
aromaticity . . . . . . . . . . . . . . 1846--1855
De-Heng Shi and
Jin-Feng Sun and
Zun-Lue Zhu and
Heng Ma and
Yu-Fang Liu and
Zheng-He Zhu Theoretical investigations on analytical
potential energy function and
spectroscopic parameters for the state
b\,$^3 \Pi_u$ of dimer $^7$Li$_2$ . . . 1856--1863
S. H. Patil and
K. D. Sen Net information measures for modified
Yukawa and Hulthén potentials . . . . . . 1864--1874
Hui Sun and
Dongju Zhang and
Chen Ma and
Chengbu Liu Theoretical study on the Diels--Alder
reaction of cyclopentadiene with
methacrolein catalyzed by
diethylimidazolium cation . . . . . . . 1875--1885
Xian X. Chi and
Yong Liu Theoretical evidence of $d$-orbital
aromaticity in anionic metal X$^3_{\_ \,
\_ }$ (X = Sc, Y, La) clusters . . . . . 1886--1896
Junyong Wu and
Jingchang Zhang and
Zhaoxu Wang and
Weiliang Cao Study on the nature of interaction of
BrCl with HF, H$_2$O, and NH$_3$ . . . . 1897--1906
Yi-Zhen Tang and
Hao Sun and
Ya-Ru Pan and
Xiu-Mei Pan and
Rong-Shun Wang DFT studies on the mechanism of the
reaction of C$_2$H$_5$S with NO$_2$ . . 1907--1914
Jiao Sun and
Wen-Cai Lu and
Hong Wang and
Li-Zhen Zhao and
Ze-Sheng Li and
Chia-Chung Sun Theoretical study on Al$_n$O$_2$ $ (n =
1 {\rm - -}10)$ clusters and O$_2$
adsorption on the Al(111) surface . . . 1915--1924
Feng Zhu and
Rui Li and
Dacheng Feng and
Maoxia He and
Zhengting Cai Theoretical studies of sulbactam:
Reactions after acylation . . . . . . . 1925--1934
Abraham F. Jalbout Electrostatic potential--density
relationships in molecules . . . . . . . 1935--1942
Paul E. Lammert Differentiability of Lieb functional in
electronic density functional theory . . 1943--1953
B. L. Burrows and
A. T. Amos The theory of currents through small
bridge molecules . . . . . . . . . . . . 1954--1969
Liwei Liu and
Tianming Wang Novel characterization of the folding of
proteins . . . . . . . . . . . . . . . . 1970--1974
Richard J. Mathar Table of Feynman diagrams of the
interacting Fermion Green's function . . 1975--1984
Dan Xu and
Xian-Yang Chen and
Shu-Guang Wang Reaction mechanism of platinum dimer
cation with ammonia based on the
relativistic density functional study 1985--1993
Jie Hu and
Feng Liu and
Qing-Tian Meng and
Ke-Li Han Probing the ultrafast photoelectron
spectra of Br$_2$ molecule . . . . . . . 1994--1998
Jing Yang and
Qian Shu Li and
Shaowen Zhang Reaction-path dynamics and theoretical
rate constants for the reaction CH$_4$
$+$ O$_3$ $ \rightarrow $ HOOO $+$
CH$_3$ . . . . . . . . . . . . . . . . . 1999--2005
J. F. Ye and
H. Chen and
R. Note and
H. Mizuseki and
Y. Kawazoe Excess polarizabilities upon excitation
from the ground state to the first
dipole-allowed excited state of
diphenylpolyenes . . . . . . . . . . . . 2006--2014
Prabhat K. Sahu and
Shyi-Long Lee Hydrogen-bond interactions in
THF--H$_2$O--HF: A theoretical study . . 2015--2023
Abraham F. Jalbout and
Michele Pavanello and
Ludwik Adamowicz The water mediated ring closing in the
formose reaction . . . . . . . . . . . . 2024--2031
Rui Li and
Dacheng Feng and
Feng Zhu Quantum chemical study of penicillin:
Reactions after acylation . . . . . . . 2032--2039
O. M. Al-Dossary Morse potential eigen-energies through
the asymptotic iteration method . . . . 2040--2046
Ivan \vCernu\vsák and
Jozef Noga Preface . . . . . . . . . . . . . . . . 2047--2047
Anonymous List of participants . . . . . . . . . . 2048--2056
Ludovic Kurunczi and
Simona Funar-Timofei and
Alina Bora and
Edward Seclaman Application of the MTD-PLS method to
heterocyclic dye--cellulose interactions 2057--2065
Eric A. Perp\`ete and
Denis Jacquemin Ab initio investigation of the solvent
and electron correlation effects on the
geometries and first
hyperpolarizabilities of push--pull
oligomers . . . . . . . . . . . . . . . 2066--2074
Ihsan A. Shehadi THEMATICS analysis for functional ion
channels . . . . . . . . . . . . . . . . 2075--2081
C. Angeli and
G. L. Bendazzoli and
S. Borini and
R. Cimiraglia and
A. Emerson and
S. Evangelisti and
D. Maynau and
A. Monari and
E. Rossi and
J. Sanchez-Marin and
P. G. Szalay and
A. Tajti The problem of interoperability: A
common data format for quantum chemistry
codes . . . . . . . . . . . . . . . . . 2082--2091
Samantha J. O. Hardman and
Katherine C. Thompson The fluorescence transition of
2-aminopurine in double- and
single-stranded DNA . . . . . . . . . . 2092--2099
Visvaldas Kairys and
Miguel X. Fernandes SitCon: Binding site residue
conservation visualization and protein
sequence-to-function tool . . . . . . . 2100--2110
Jaros\law Handzlik Application of the ONIOM (QM/QM) method
in the study of molybdena--silica system
active in olefin metathesis . . . . . . 2111--2119
Diogo A. R. S. Latino and
Filomena F. M. Freitas and
João Aires-De-Sousa and
Fernando M. S. Silva Fernandes Neural networks to approach potential
energy surfaces: Application to a
molecular dynamics simulation . . . . . 2120--2132
Zuzana Benková and
Ivan \vCernu\vsák and
Pavol Zahradník Electric properties of formaldehyde,
thioformaldehyde, urea, formamide, and
thioformamide --- Post-HF and DFT study 2133--2152
Peter Politzer and
Jane S. Murray and
Pat Lane and
Alejandro Toro-Labbé A noteworthy feature of bond
dissociation/formation reactions . . . . 2153--2157
Matú\vs Milko and
Jozef Noga and
\vStefan Varga Accuracy of density fitting in
calculation of two-electron repulsion
integrals in periodic systems . . . . . 2158--2168
Rui P. S. Fartaria and
Filomena F. M. Freitas and
Fernando M. S. Silva Fernandes A force field for simulating ethanol
adsorption on Au(111) surfaces. A DFT
study . . . . . . . . . . . . . . . . . 2169--2177
Péter Hudáky and
András Perczel p K$_a$ optimized catalysis in serine
proteinases, an ab initio study on the
catalytic His . . . . . . . . . . . . . 2178--2183
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 2185--2185
Didier Pinchon and
Philip E. Hoggan New index functions for storing Gaunt
coefficients . . . . . . . . . . . . . . 2186--2196
Kerrie A. O'Brien and
E. A. Salter and
A. Wierzbicki ONIOM quantum chemistry study of cyclic
nucleotide recognition in
phosphodiesterase 5 . . . . . . . . . . 2197--2203
T. C. Dinadayalane and
Leonid Gorb and
Tomekia Simeon and
Helena Dodziuk Cumulative $ \pi $-$ \pi $ interaction
triggers unusually high stabilization of
linear hydrocarbons inside the
single-walled carbon nanotube . . . . . 2204--2210
Anna Kaczmarek and
T. C. Dinadayalane and
Jerzy \Lukaszewicz and
Jerzy Leszczynski Effect of tube length on the
chemisorptions of one and two hydrogen
atoms on the sidewalls of (3,3) and
(4,4) single-walled carbon nanotubes: A
theoretical study . . . . . . . . . . . 2211--2219
Partha P. Bera and
Paul v. R. Schleyer and
Henry F. Schaefer III Periodane: A wealth of structural
possibilities revealed by the Kick
procedure . . . . . . . . . . . . . . . 2220--2223
Kamil Mazurkiewicz and
Maciej Hara\'nczyk and
Maciej Gutowski and
Janusz Rak Can an excess electron localize on a
purine moiety in the adenine--thymine
Watson--Crick base pair? A computational
study . . . . . . . . . . . . . . . . . 2224--2232
Bobby G. Sumpter and
Vincent Meunier and
Álvaro Vázquez-Mayagoitia and
Ronald K. Castellano Investigation of the nanoscale
self-assembly of donor-$ \sigma
$-acceptor molecules . . . . . . . . . . 2233--2242
Pierre-François Loos and
Xavier Assfeld Core-ionized and core-excited states of
macromolecules . . . . . . . . . . . . . 2243--2252
Dan Liu and
Frank Hagelberg Impact of internal electron transfer on
the structure of C$_{74}$ encapsulating
Sc and La metal atom impurities . . . . 2253--2260
Abby Jones Weldon and
Gregory S. Tschumper Intrinsic conformational preferences of
and an anomeric-like effect in
1-substituted silacyclohexanes . . . . . 2261--2265
V. V. Zakjevskii and
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Electron propagator studies of vertical
electron detachment energies and
isomerism in purinic
deoxyribonucleotides . . . . . . . . . . 2266--2273
Borys Szefczyk and
Frederik Claeyssens and
Adrian J. Mulholland and
W. Andrzej Sokalski Quantum chemical analysis of reaction
paths in chorismate mutase:
Conformational effects and electrostatic
stabilization . . . . . . . . . . . . . 2274--2285
Jane S. Murray and
Pat Lane and
Peter Politzer A predicted new type of directional
noncovalent interaction . . . . . . . . 2286--2292
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 2293--2293
B. Verberck and
K. H. Michel Nanotube field of C$_{60}$ and C$_{70}$
molecules in carbon nanotubes . . . . . 2294--2319
A. A. Soluyanov and
S. N. Zagoulaev and
I. V. Abarenkov Time evolution of the Neel state . . . . 2320--2330
Anuar Aldongarov and
Nikolay N. Barashkov and
Irina S. Irgibaeva Calculated spectral properties of
perylene orange, perylene red, and their
complex with sodium azide . . . . . . . 2331--2342
A. F. Shamsutdinov and
T. F. Shamsutdinov and
D. V. Chachkov and
A. G. Shamov and
G. M. Khrapkovskii The influence of molecular structure on
the change of the Arrhenius factor of
gas-phase elimination of nitric acid
from nitroalkanes . . . . . . . . . . . 2343--2352
Vladimir Buzko and
Igor Sukhno and
Margarita Buzko Ab initio and DFT study of La$^{3+}$
hydration . . . . . . . . . . . . . . . 2353--2360
Elena F. Sheka Donor--acceptor origin of fullerene
C$_{60}$ dimerization . . . . . . . . . 2361--2371
Aygul E. Zagidullina and
Ivan V. Vakulin and
Olga S. Vostrikova and
Rifkat F. Talipov Quantum chemical investigation of
donor--acceptor complexes of
trimethylaluminum with Lewis bases of
group 15 elements . . . . . . . . . . . 2372--2377
F. Torrens and
G. Castellano Net charge and polarizability of
zeolitic Brònsted acidic sites . . . . . 2378--2383
Gulnara Yuldasheva and
Georgii M. Zhidomirov Quantum-chemical examination of
interaction of cytostatic-fluorouracil
with deoxyribonucleic acids . . . . . . 2384--2388
I. V. Abarenkov and
I. D. Matyukevich Electronic structure of negative oxygen
ion in ZrO$_2$ crystal . . . . . . . . . 2389--2397
Marina Yu. Balakina and
Olga D. Fominykh and
Federico Rua and
Vicenç Branchadell Modeling of epoxy oligomers with
nonlinear optical chromophores in the
main chain: molecular dynamics and
quantum chemical study . . . . . . . . . 2398--2408
S. P. Dolin and
I. S. Flyagina and
M. V. Tremasova and
T. Yu. Mikhailova and
A. B. Gavrilyuk and
A. A. Levin The study of H/D isotope-dependent
order--disorder transition in
crystalline $ \alpha $-chromous acid
using quantum-chemical modeling . . . . 2409--2416
V. N. Solkan and
G. M. Zhidomirov and
V. B. Kazansky Density functional theory studies of
nitrous oxide adsorption and
decomposition on Ga-ZSM-5 . . . . . . . 2417--2425
Marina Yu. Balakina and
Olga D. Fominykh Nonempirical calculations of nonlinear
optical properties of $p$-nitroaniline
in acetone: Comparison of supermolecule
and semicontinuum approaches . . . . . . 2426--2433
Ilya V. Kusmin and
Georgy M. Zhidomirov and
Vitaly N. Solkan Swift hopping gallium over [AlO$_4$]$^-$
tetrahedra in Ga/ZSM-5: A DFT study . . 2434--2441
Vladislav V. Zverev and
Valeriy I. Kovalenko and
Irina P. Romanova and
Oleg G. Sinyashin Structure and relative energies of
regioisomers and valence isomers of
C$_{60}$ adducts. HF and DFT study . . . 2442--2453
P. N. D'Yachkov and
N. V. Kharchevnikova and
A. V. Dmitriev and
A. V. Kuznetsov and
V. V. Poroikov Quantum chemical simulation of
cytochrome P450 catalyzed aromatic
oxidation: Metabolism, toxicity, and
biodegradation of benzene derivatives 2454--2478
Julia O. Subbotina and
Elena V. Sadchikova and
Vasiliy A. Bakulev and
Walter M. F. Fabian and
Rainer Herges DFT study of cycloaddition reaction of
isothiocyanates with diazoazoles to
4-imino-4H-pyrazolo[5,1-d] [1,2,3,5]
thiatriazines . . . . . . . . . . . . . 2479--2488
Guzel G. Garifzianova and
Roman V. Tsyshevskii and
Alexander G. Shamov and
Grigorii M. Khrapkovskii A quantum-chemical study of $n$-butane
and of butane cation radical . . . . . . 2489--2493
Zden\vek Slanina and
Filip Uhlík and
Shyi-Long Lee and
Ludwik Adamowicz and
Shigeru Nagase Computed structures and relative
stabilities of Be@C$_{74}$ . . . . . . . 2494--2498
Alexander Balashov and
Alexandr Yu Ermilov An alternation of the equilibrium
structure symmetry of Li[C$_n$]$_1$ ($ n
= 7 {\rm - -}12$) for different $n$ and
the correlation with boundary MO
features of isolated hydrocarbons
[C$_n$]$_1$ . . . . . . . . . . . . . . 2499--2506
Sergei N. Yusha and
Alexander A. Projavkin and
Ilia A. Dementyev and
Andrei O. Kozin and
Dmitry V. Korolkov The electronic structure of molybdenum
(II) clusters with chelate ligands . . . 2507--2518
A. L. Tchougréeff Deriving a mechanistic model for
potential energy surface of coordination
compounds of nontransition elements . . 2519--2538
A. L. Tchougréeff and
A. M. Tokmachev and
I. Mayer Towards a possible ab initio molecular
mechanics. Transferability of density
matrix elements . . . . . . . . . . . . 2539--2555
Elmira I. Yuryeva $ X_\alpha $-DVM study of properties of
active sites of hemoglobin upon
substitution of Fe by other 3d-metal
atoms . . . . . . . . . . . . . . . . . 2556--2563
Anonymous Preface . . . . . . . . . . . . . . . . 2565--2566
Anonymous QSCP-XI: List of participants . . . . . 2567--2574
Minoru Hoshino and
Yasuhiro Tsukamoto and
Hiromi Nakai Development of analytic energy gradient
method in nuclear orbital plus molecular
orbital theory . . . . . . . . . . . . . 2575--2585
Tamás Gál The $N$-particle wave function as a
homogeneous functional of the density 2586--2594
I. G. Kaplan Problems in DFT with the total spin and
degenerate states . . . . . . . . . . . 2595--2603
Vitaly N. Glushkov and
Nikitas Gidopoulos Constrained optimized potential method
and second-order correlation energy for
excited states . . . . . . . . . . . . . 2604--2615
S. I. Gusarov and
I. A. Goidenko and
Yu. Yu. Dmitriev and
L. N. Labzowsky Variational estimates for
exchange-correlation interaction
obtained within Super-CI approach to
MCSCF approximation . . . . . . . . . . 2616--2621
P. Papp and
P. Mach and
I. Huba\vc and
S. Wilson Many-body Brillouin--Wigner second-order
perturbation theory: A robust and
efficient approach to the multireference
correlation problem . . . . . . . . . . 2622--2631
V. N. Glushkov and
S. Wilson Distributed basis sets of s-type
Gaussian functions for simple diatomics:
Anharmonic-model distribution . . . . . 2632--2642
Roland Lefebvre Scattering by a triangular barrier . . . 2643--2649
A. Palma and
L. Sandoval and
K. Churyumov and
V. Chavushyan and
A. Berezhnoy Franck--Condon factors for molecules
observed in comets . . . . . . . . . . . 2650--2653
Tereza \vSedivcová-Uhlíková and
Petra R. Kaprálová-\vZ\vdánská and
Vladimír \vSpirko Radiative transition probabilities of
CO$^{2+}$ . . . . . . . . . . . . . . . 2654--2664
Alex Brown The photodissociation of hydrogen
iodide: Is it adiabatic? . . . . . . . . 2665--2671
M. C. Bacchus-Montabonel and
M. \Labuda and
Y. S. Tergiman Comparison of charge transfer
recombination of (3s$^2$ 3p) third row
S$^{3+}$ and P$^{2+}$ ions with H . . . 2672--2678
Mauricio Cafiero and
Ludwik Adamowicz Non-Born--Oppenheimer calculations of
the ground state of H$_3$ . . . . . . . 2679--2686
R. Palmeiro and
O. Castaño New valley ridge inflection point
associated to the bifurcation of a
valley on potential energy surfaces . . 2687--2696
Glauciete S. Maciel and
Ana Carla P. Bitencourt and
Mirco Ragni and
Vincenzo Aquilanti Alkyl peroxides: Effect of substituent
groups on the torsional mode around the
O\bondO bond . . . . . . . . . . . . . . 2697--2707
A. N. Sil and
S. Bhattacharyya and
P. K. Mukherjee Atomic structure under external
confinements: Effect of plasma . . . . . 2708--2715
Jean Maruani and
Christiane Bonnelle Electron cross relaxation as a function
of single relaxation contributions in
double-core ionization energies and
spin--orbit splitting of atoms from Ar
to Ba. I. 1s$^-$ 2p$^-$ double-core
holes . . . . . . . . . . . . . . . . . 2716--2729
C. Kozmutza and
F. Bartha and
L. Udvardi and
I. Varga Study of the effect of metal ions on
hydroxyl--containing molecules . . . . . 2730--2740
Eugene S. Kryachko Dicationic states of benzene dimer:
Benzene dimer cation and benzene
dication parenthood patterns . . . . . . 2741--2755
O. Roncero and
R. Pérez de Tudela and
M. P. de Lara-Castells and
R. Prosmiti and
G. Delgado-Barrio and
P. Villarreal Exact and quantum chemistry-like
calculations in helium doped clusters:
The He$_2$Br$_2$ (X) example . . . . . . 2756--2762
Yulia V. Novakovskaya Dynamics of water clusters upon
UV-excitation leading to ionization:
Nonempirical study . . . . . . . . . . . 2763--2780
A. K. Belyaev and
V. K. Ivanov and
R. G. Polozkov and
A. S. Tiukanov and
A. V. Solovyov and
W. Greiner Photoabsorption of the fullerene ions C
and C . . . . . . . . . . . . . . . . . 2781--2786
B. S. Razbirin and
A. N. Starukhin and
D. K. Nelson and
E. F. Sheka and
M. Prato Optical spectra and covalent chemistry
of fulleropyrrolidines . . . . . . . . . 2787--2802
Elena F. Sheka Chemical susceptibility of fullerenes in
view of Hartree--Fock approach . . . . . 2803--2816
S. Houlding and
S. Y. Liem and
P. L. A. Popelier A polarizable high-rank quantum
topological electrostatic potential
developed using neural networks:
Molecular dynamics simulations on the
hydrogen fluoride dimer . . . . . . . . 2817--2827
P. M. Dinh and
F. Fehrer and
P.-G. Reinhard and
E. Suraud Size and charge effects on the
deposition of Na on Ar clusters . . . . 2828--2837
Elena Orlenko The universal Hamiltonian of the
exchange interaction for the system of
particles with an arbitrary spin $j$ . . 2838--2843
V. I. Grafutin and
E. P. Svetlov-Prokop'ev and
S. P. Timoshenkov and
V. V. Kalugin and
E. I. Artemov Possible properties of positron states
in physics and chemistry of a surface
and in semiconductor nanotechnologies 2844--2848
Hiromi Nakai Nuclear orbital plus molecular orbital
theory: Simultaneous determination of
nuclear and electronic wave functions
without Born--Oppenheimer approximation 2849--2869
Mirco Ragni and
Ana Carla P. Bitencourt and
Vincenzo Aquilanti Orthogonal coordinates for the dynamics
of four bodies and for the
representation of potentials of
tetra-atomic molecules . . . . . . . . . 2870--2888
N. A. Cherepkov and
S. K. Semenov New developments in the theory of
molecular K-shell photoionization . . . 2889--2901
M. P. de Lara-Castells and
R. Prosmiti and
D. López-Durán and
G. Delgado-Barrio and
P. Villarreal and
F. A. Gianturco and
J. Jellinek Doped helium clusters analyzed through
quantum chemistry methods . . . . . . . 2902--2921
E. S. Kryachko and
F. Remacle The magic gold cluster Au$_{20}$ . . . . 2922--2934
E. F. Sheka Odd electrons in molecular chemistry,
surface science, and solid state
magnetism . . . . . . . . . . . . . . . 2935--2955
Yuri F. Zhukovskii and
Eugene A. Kotomin and
Robert A. Evarestov and
Donald E. Ellis Periodic models in quantum chemical
simulations of F centers in crystalline
metal oxides . . . . . . . . . . . . . . 2956--2985
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 2987--2987
Jonathan C. Boettger First principles electronic structure
and band gap pressure coefficient for
cadmium-oxide . . . . . . . . . . . . . 2988--2994
Baojing Zhou and
Yan Alexander Wang An accurate total energy density
functional . . . . . . . . . . . . . . . 2995--3000
Katrina W. Lexa and
Katherine A. Alser and
Amanda M. Salisburg and
Damien J. Ellens and
Lorena Hernandez and
Sam J. Bono and
Heather C. Michael and
Jennifer R. Derby and
Jaime G. Skiba and
Steven Feldgus and
Karl N. Kirschner and
George C. Shields The search for low energy conformational
families of small peptides: Searching
for active conformations of small
peptides in the absence of a known
receptor . . . . . . . . . . . . . . . . 3001--3012
Richard H. Squire and
Norman H. March Aspects of BCS to BEC ``Crossover'' as
illustrated by fulleride
superconductivity . . . . . . . . . . . 3013--3027
Alexander V. Mitin and
Kenneth M. Merz, Jr. An improved 6-31G basis set for atoms Ga
through Kr . . . . . . . . . . . . . . . 3028--3038
J. J. Peña and
G. Ovando and
J. Morales and
J. García-Ravelo and
C. Pacheco-García Exactly solvable Schrödinger equations
with a position-dependent mass: Null
potential . . . . . . . . . . . . . . . 3039--3045
Peter Politzer and
Jane S. Murray and
Pat Lane $ \sigma $-Hole bonding and hydrogen
bonding: Competitive interactions . . . 3046--3052
J. H. Pacheco-Sánchez and
S. Castillo and
H. Luna-García and
O. Novaro Landau--Zener theory for avoided
crossings applied to the gallium--silane
reactions . . . . . . . . . . . . . . . 3053--3060
Victor V. Albert and
John R. Sabin and
Frank E. Harris Simulated structure and energetics of
endohedral complexes of noble gas atoms
in buckminsterfullerene . . . . . . . . 3061--3066
Minaru Kawamura and
Takuji Morimoto and
Yoshiyuki Mori and
Ryuichi Sawae and
Kenichi Takarabe and
Yoshinori Manmoto and
Toshio Sakata Effective error correction method for
quantum information processing . . . . . 3067--3070
Thushari Jayasekera and
J. W. Mintmire Lattice vacancy effects on electron
transport in multiterminal graphene
nanodevices . . . . . . . . . . . . . . 3071--3076
Benjamin Mintz and
Sage Driskell and
Amy Shah and
Angela K. Wilson Truncation of the correlation consistent
basis sets: Application to extended
systems . . . . . . . . . . . . . . . . 3077--3088
Taku Onishi The changes of magnetic properties of
the perovskite-type titanium oxides by
the structural distortions: In the case
of LaTiO$_3$ and YTiO$_3$ . . . . . . . 3089--3093
Yasutaka Kitagawa and
Toru Saito and
Masahide Ito and
Yasuyuki Nakanishi and
Mitsuo Shoji and
Kenichi Koizumi and
Shusuke Yamanaka and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Geometry optimization method based on
approximate spin projection and its
application to F$_2$, CH$_2$, CH$_2$O$
\cdot $O, and active site of urease . . 3094--3102
Yu Takano and
Kizashi Yamaguchi Hybrid density functional study of
ligand coordination effects on the
magnetic couplings and the dioxygen
binding of the models of hemocyanin . . 3103--3119
T. Jayasekera and
M. S. Monigold and
S. L. Elizondo and
J. W. Mintmire First-principles properties of organic
polymer photovoltaic materials . . . . . 3120--3125
Xuehe Zheng and
Ngan M. Ly and
Alexei A. Stuchebrukhov Photoactivated excited states of DNA
repair photolyase: Dynamical and
semiempircal identification . . . . . . 3126--3131
Atsushi Ikeda and
Daisuke Yokogawa and
Hirofumi Sato and
Shigeyoshi Sakaki Solvation effect on the interaction
between sodium and chloride ions in
aqueous solution: An analysis based on
the new resonance theory . . . . . . . . 3132--3136
A. V. Larin and
D. N. Trubnikov and
D. P. Vercauteren Ab initio QM calculation of the electric
field convergence versus atomic basis
sets in periodic models of
proton-substituted zeolites . . . . . . 3137--3150
Svetlana Malinovskaya Chirped pulse control methods for
imaging of biological structure and
dynamics . . . . . . . . . . . . . . . . 3151--3158
John Heslar and
Juan Carrera and
Dmitry Telnov and
Shih-I Chu High-order harmonic generation of
heteronuclear diatomic molecules in
intense ultrashort laser fields: An
all-electron TDDFT study . . . . . . . . 3159--3168
D. Matsumoto and
K. Hayashi and
T. Ida and
M. Mizuno and
K. Endo and
K. Nishikawa Two-dimensional wavepacket dynamics with
quantum hydrodynamics . . . . . . . . . 3169--3177
Shusuke Yamanaka and
Takeshi Ukai and
Kazuto Nakata and
Ryo Takeda and
Mitsuo Shoji and
Takashi Kawakami and
Toshikazu Takada and
Kizashi Yamaguchi Density functional study of manganese
dimer . . . . . . . . . . . . . . . . . 3178--3190
Scott R. Brozell and
Ron Shepard and
Zhiyong Zhang Spin--orbit interaction with nonlinear
wave functions . . . . . . . . . . . . . 3191--3202
Ron Shepard and
Michael Minkoff and
Scott R. Brozell Nonlinear wave function expansions: A
progress report . . . . . . . . . . . . 3203--3218
Ryo Takeda and
Shusuke Yamanaka and
Kizashi Yamaguchi Spin-optimized resonating Hartree--Fock
configuration interaction . . . . . . . 3219--3227
Mark R. Sterling and
O. Dolgounitcheva and
V. G. Zakrzewski and
Yu. Dahnovsky and
J. V. Ortiz Correlated, ab initio electron
propagators in the study of molecular
wires: Application to a single molecular
bridge placed between two model leads 3228--3235
Alexei V. Matveev and
Vladimir A. Nasluzov and
Notker Rösch Linear response formalism for the
Douglas--Kroll--Hess approach to the
Dirac--Kohn--Sham problem: First- and
second-order nuclear displacement
derivatives of the energy . . . . . . . 3236--3249
Mitsuo Shoji and
Hiroshi Isobe and
Yu Takano and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes. IX. Theoretical study on
the active site of the ribonucleotide
reductase and the related species . . . 3250--3265
N. H. March The idempotent Dirac density matrix as a
functional of the diagonal ground-state
electron density obtained from
diffraction experiments . . . . . . . . 3266--3271
Paul W. Chun The Planck--Benzinger thermal work
function: Determining the thermal set
point in interacting biological systems 3272--3279
Eugene S. Kadantsev and
Hartmut L. Schmider Analysis of chemical bonding in
electronic excited states using parity
function . . . . . . . . . . . . . . . . 1--14
Chandan Kumar Mondal Dipole induced photodetachment dynamics
of halide anions . . . . . . . . . . . . 15--24
I. Ema and
R. López and
J. J. Fernández and
G. Ramírez and
J. F. Rico Auxiliary functions for molecular
integrals with Slater-type orbitals. II.
Gauss transform methods . . . . . . . . 25--39
Karim El Marrouni and
Hakima Abou-Rachid and
Serge Kaliaguine Theoretical study of ignition reactions
of linear symmetrical monoethers as
potential diesel fuel additives: DFT
calculations . . . . . . . . . . . . . . 40--50
James Kirkpatrick An approximate method for calculating
transfer integrals based on the ZINDO
Hamiltonian . . . . . . . . . . . . . . 51--56
Fei Xia and
Hujun Xie and
Zexing Cao Density functional study of protonation
of deoxynucleosides: Electrophilic
active sites and proton affinities . . . 57--65
Jian-Fen Fan and
Li-Fen Wu and
Fu-Ming Tao Poor enantioselectivity of the direct
aldol reaction catalyzed by (S,
S)-proline dipeptide: A density
functional study . . . . . . . . . . . . 66--74
Xiu Hui Lu and
Yue Hua Xu and
Ping Ping Xiang and
Xin Che Theoretical studies of mechanism of
cycloaddition reaction between
germylidene and formaldehyde . . . . . . 75--83
Hsin-Yi Liao Computational study of the fluorination
effect on nitrogen--boron bond . . . . . 84--89
Yan-Hua Wang and
Yun-Xiang Lu and
Jian-Wei Zou and
Qing-Sen Yu Theoretical investigation on
charge-assisted halogen bonding
interactions in the complexes of
bromocarbons with some anions . . . . . 90--99
Dongxia Ma and
Danny L. Yeager Approximate MCSCF optimization for
multiconfigurational spin-tensor
electron propagator method (MCSTEP): The
vertical ionization potentials of CO,
HCN, HNC, H$_2$CO, and O$_3$ . . . . . . 100--111
Laura R. Hofto and
Karina Van Sickle and
Mauricio Cafiero Modeling intercalation through the
sandwich-type interactions between
benzene and 14 polyaromatic molecules:
DFT and ab initio results . . . . . . . 112--118
Damanjit Kaur and
Ruchi Kohli Intra and intermolecular hydrogen
bonding in formohydroxamic acid . . . . 119--134
Santanu K. Maiti Tuning of electron transport through
molecular bridge systems: A study of
shot noise . . . . . . . . . . . . . . . 135--141
Qiang-Gen Li and
Chao Deng and
Yi Ren and
Ning-Bew Wong and
San-Yan Chu and
Xin Wang Tautomerism of monochalcogenosilanoic
acids CH$_3$Si(O)XH (X $=$ S, Se, Te) in
the gas phase and in the polar and
aprotic solution: An ab initio
computational investigation . . . . . . 142--150
Rui-Yan Li and
Bing-Qiang Wang and
Zhi-Ru Li and
Di Wu and
Ying Li Structures and properties of $ \pi $
Br-bond in complexes C$_2$H$_{4 -
n}$F$_n$BrF $ (n = 0 {\rm - -}2)$ . . . 151--160
Lukasz Peplowski and
Karina Kubiak and
Slawomir Zelek and
Wieslaw Nowak A comparative DFT study of substrates
and products of industrial enzyme
nitrile hydratase . . . . . . . . . . . 161--179
Eddy J. Bautista and
Jorge M. Seminario Harmonic force field for glycine
oligopeptides . . . . . . . . . . . . . 180--188
V. B. Mborong and
A. M. Dikandé Polarons in one-dimensional molecular
chains with intermolecular and
intramolecular vibrations . . . . . . . 189--197
Eugene S. Kryachko Book Review: \booktitleIntermolecular
Interactions: Physical Picture,
Computational Methods and Model
Potentials. By Ilya G. Kaplan, John
Wiley & Sons, Ltd, Chichester, England,
2006. ISBN-13: 978-0-470-86332-9 . . . . 198--201
I. I. Guseinov and
B. A. Mamedov Erratum: On the calculation of arbitrary
multielectron molecular integrals over
Slater-type orbitals using recurrence
relations for overlap integrals. III.
Auxiliary functions $ Q^q_{nn'} $ and $
G^q_{-nn'} $ . . . . . . . . . . . . . . 202--202
Guanlun Guo and
Fang Wang and
Hui Sun and
Dongju Zhang Reactivity of silicon-doped carbon
nanotubes toward small gaseous molecules
in the atmosphere . . . . . . . . . . . 203--209
Horacio Grinberg Interaction of a two-level cyclic XY
$n$-spin model with a two-mode cavity
field in off-resonant states . . . . . . 210--218
A. H. Pakiari and
S. M. Azami Coherent superposition of resonance wave
function in terms of weighted
orthogonalized natural localized
configurations . . . . . . . . . . . . . 219--228
Patricia Guadarrama and
Delia Soto-Castro and
Jesús Rodríguez-Otero Performance of DFT hybrid functionals in
the theoretical treatment of H-bonds:
Analysis term-by-term . . . . . . . . . 229--237
Chia-Chun Chou and
Robert E. Wyatt Riccati differential equation for
quantum mechanical bound states:
Comparison of numerical integrators . . 238--248
Zbigniew Romanowski Numerical calculation of overlap and
kinetic integrals in prolate spheroidal
coordinates . . . . . . . . . . . . . . 249--256
J. R. Alvarez Collado Calculation of the paramagnetism of
large carbon nanotubes, using a
parameter-independent molecular orbital
model . . . . . . . . . . . . . . . . . 257--264
Zhao-Kun Jia and
Shu-Fang Zhang and
Zheng-Yu Zhou and
An-Guo Zhang and
Rui-Yan Hou A new method of accurate p K$_b$
determinations for some organic amines 265--271
Igor Bartashevich The connected-moments polynomial
approach for Hamiltonian eigenvalues
calculation and its application to the
one-particle systems . . . . . . . . . . 272--278
Abraham F. Jalbout and
Flavio F. Contreras-Torres and
L. Adamowicz The hydroxyacetone (CH$_3$COCH$_2$ (OH))
torsional potential and isomerization: A
theoretical study . . . . . . . . . . . 279--288
Ying-Yu Niu and
Rong Wang and
Qian-Zhen Su and
Shu-Lin Cong The photoassociation and
photodissociation in laser-assisted
collision reaction H + Cl$^+$ . . . . . 289--295
Yu Xu and
Qian Shu Li A quantum chemistry study on boron
nitrides (BNN)$_{2n}$ and
(BNN)$_{2n}$$^{2+}$ $ (n = 3 {\rm -
-}8)$ . . . . . . . . . . . . . . . . . 296--306
Rajendra R. Zope and
Tunna Baruah and
Mark R. Pederson and
B. I. Dunlap Comparative study of unscreened and
screened molecular static linear
polarizability in the Hartree--Fock,
hybrid-density functional, and density
functional models . . . . . . . . . . . 307--317
Gordana \'Ciri\'c-Marjanovi\'c and
Miroslava Trchová and
Jaroslav Stejskal Theoretical study of the oxidative
polymerization of aniline with
peroxydisulfate: Tetramer formation . . 318--333
Xi Lu and
Huayang Wang and
Zhengting Cai and
Dacheng Feng Theoretical study on the partial
potential energy surface and formation
mechanism of the reactive resonance
state of HO $+$ CH$_4$ $ \rightarrow $
H$_2$O $+$ CH$_3$ system . . . . . . . . 334--338
Fillmore Freeman and
Jung H. Hwang and
Eun Hae Junge and
Prem Dinesh Parmar and
Zhongwei Renz and
James Trinh Conformational analysis of cycloheptane,
oxacycloheptane, 1,2-dioxacycloheptane,
1,3-dioxacycloheptane, and
1,4-dioxacycloheptane . . . . . . . . . 339--350
S. Cohen and
S. I. Themelis and
K. D. Sen Dynamic dipole polarizabilities of the
ground and excited states of confined
hydrogen atom computed by means of a
mapped Fourier grid method . . . . . . . 351--361
Qingxi Meng and
Fen Wang and
Ming Li Density functional computations of
alkynylation of ethanimine catalyzed by
chiral zinc(II)-complexes . . . . . . . 362--369
Jiang-Bo Zhu and
Guo-Liang Dai and
Ming-Hua Qiao and
Kang-Nian Fan First principle MD study on the
structural and electronic properties of
liquid and amorphous NI$_{81}$B$_{19}$
and NI$_{80}$P$_{20}$ alloy . . . . . . 370--377
R. Gheisari and
A. Avazpour Nuclear fusion rate for dd$ \mu $ muonic
molecule . . . . . . . . . . . . . . . . 378--382
Isaac Jimenez-Fabian and
Abraham F. Jalbout and
Effat Moshfeghi and
Heidar Raissi $ \beta $-Aminoacrolein: An ab initio,
AIM and NBO study . . . . . . . . . . . 383--390
Farhan A. Pasha and
Hwan W. Chung and
Soon B. Kang and
Seung J. Cho 3D-quantitative structure activity
analysis and quantum chemical analysis
of pyrido-di-indoles . . . . . . . . . . 391--400
Valdilei José Da Silva and
Luiz Antônio S. Costa and
Hélio F. Dos Santos Ab initio reaction path for cisplatin
interaction with L-cysteine and
L-methionine . . . . . . . . . . . . . . 401--414
A. H. Pakiari and
S. Fakhraee and
S. M. Azami Decomposition of deformation density
into orbital components . . . . . . . . 415--422
M. Nait Achour and
M. R. Belmecheri and
G. Berthier and
R. Savinelli Theoretical study of hydrogen-bonded
complexes of benzene with hydrides of
astrochemical interest . . . . . . . . . 423--429
Yi-Lei Wang and
Guo-Shi Wu Improving the TDDFT calculation of
low-lying excited states for polycyclic
aromatic hydrocarbons using the
Tamm--Dancoff approximation . . . . . . 430--439
Mohammad Reza Darafsheh and
Ali Reza Ashrafi and
Arash Darafsheh The symmetry group of nonrigid
tetramethylsilane . . . . . . . . . . . 440--446
I. Bhattacharyya and
N. C. Bera and
A. K. Das Stability, structural properties, and
dissociation pathways of
silylidyne-amines RSiN and
silylidyne-phosphanes RSiP (R = F, Cl) 447--455
M. Korek and
A. Hamdan Theoretical electronic structure of the
molecule ScBr . . . . . . . . . . . . . 456--461
H. Roohi and
Y. Gholipour Characterization of the NH\dottedbondON
and NH\dottedbondNOH-bonds in
nitrosamine dimers . . . . . . . . . . . 462--471
Takayoshi Ishimoto and
Masanori Tachikawa and
Umpei Nagashima Analytical optimization of exponent
values in protonic and deuteronic
Gaussian-type functions by elimination
of translational and rotational motions
from multi-component molecular orbital
scheme . . . . . . . . . . . . . . . . . 472--481
Min-Hsien Liu and
Sou-Ro Cheng and
Ken-Fa Cheng and
Cheng Chen Kinetics of decomposition pathways of an
energetic GZT molecule . . . . . . . . . 482--486
Zbigniew Romanowski Numerical calculation of overlap and
kinetic integrals in prolate spheroidal
coordinates. II . . . . . . . . . . . . 487--492
Jan Vrbik Monte Carlo computation of ground-state
energy derivatives . . . . . . . . . . . 493--502
Yujun Yang and
Heping Zhang Kirchhoff index of linear hexagonal
chains . . . . . . . . . . . . . . . . . 503--512
Rafael Y. O. Moreira and
Davi S. B. Brasil and
Cláudio N. Alves and
Giselle M. S. P. Guilhon and
Lourivaldo S. Santos and
Mara S. P. Arruda and
Adolfo H. Müller and
Patrícia S. Barbosa and
Alcicley S. Abreu and
Edilene O. Silva and
Victor M. Rumjanek and
Jaime Souza, Jr. and
Albérico B. F. da Silva and
Regina H. de A. Santos Crystal structure and theoretical
calculations of Julocrotine, a natural
product with antileishmanial activity 513--520
Fang-Fang Jian and
Pu-Su Zhao and
Yu-Feng Li and
Xian Wang and
Qing Yu A combined computational and
experimental approach for investigating
a hydrogen-bonded supermolecular
compound comprising benzimidazole and
malonic acid . . . . . . . . . . . . . . 521--531
Abraham F. Jalbout Ammoniated solvation of excess electrons
on molecular surfaces . . . . . . . . . 532--537
Amanda Rennig and
Annette Slutter and
Lorena Tribe Interactions of aminomethylphosphonic
acid and sarcosine with montmorillonite
interlayer surfaces . . . . . . . . . . 538--543
Fumihito Mohri and
Alexander A. Granovsky A molecular orbital explanation for the
B N bond shortening in H$_3$BNH$_3$ on
going from the gaseous to the solid
state . . . . . . . . . . . . . . . . . 544--557
Qingzhong Li and
Xiulin An and
Feng Luan and
Wenzou Li and
Baoan Gong and
Jianbo Cheng and
Jiazhong Sun The effect of methyl group on the
cooperativity between three types of
hydrogen bond: OH\dottedbondO,
CH\dottedbondO, and OH\dottedbond$ \pi $ 558--566
Abraham F. Jalbout and
Flavio Contreras-Torres and
R. Del Castillo Solvation of excess electrons trapped in
charge pockets on hydrated molecular
surfaces . . . . . . . . . . . . . . . . 567--575
Abraham F. Jalbout Trapping excess electrons in charge
pockets on molecular surfaces in an
argon matrix . . . . . . . . . . . . . . 576--583
Abraham F. Jalbout Localized electron traps on extended
molecular surfaces . . . . . . . . . . . 584--588
Abraham F. Jalbout and
Amlan K. Roy and
Abul Haider Shipar and
M. Samsuddin Ahmed Density functional computational studies
on the glucose and glycine Maillard
reaction: Formation of the Amadori
rearrangement products . . . . . . . . . 589--597
Abraham F. Jalbout and
Flavio F. Contreras-Torres and
Aned De Leon Formation of simple organic molecules in
the interstellar medium . . . . . . . . 598--606
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
B. M. Deb Erratum: Vikas, B. M. Deb: Ground-state
electronic energies and densities of
atomic systems in strong magnetic fields
through a time-dependent hydrodynamical
equation . . . . . . . . . . . . . . . . 820--820
Ralph G. Pearson Applying the concepts of density
functional theory to simple systems . . 821--826
Amlan K. Roy and
Abraham F. Jalbout and
Emil I. Proynov Bound state spectra of the 3D rational
potential . . . . . . . . . . . . . . . 827--836
Amlan K. Roy Grid-based density functional
calculations of many-electron systems 837--847
Ramón Escobedo A CFL-like constraint for the fast
marching method in inhomogeneous
chemical kinetics . . . . . . . . . . . 848--857
Bo Zhou and
Nenad Trinajsti\'c Maximum eigenvalues of the reciprocal
distance matrix and the reverse Wiener
matrix . . . . . . . . . . . . . . . . . 858--864
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
S. Vijayakumar and
P. Kolandaivel Reaction mechanism of HSH and CH$_3$SH
with NH$_2$CH$_2$COCH$_2$X (X $=$ F and
Cl) molecules . . . . . . . . . . . . . 927--936
Ping Xia Zhang and
Yong Fang Zhao and
Feng You Hao and
Xin Ying Li Bonding analysis for NgAuOH (Ng = Kr,
Xe) . . . . . . . . . . . . . . . . . . 937--944
Fen Wang and
Qingxi Meng and
Ming Li Density functional computations of the
cyclopropanation of ethene catalyzed by
iron (II) carbene complexes
Cp(CO)(L)FeCHR, L = CO, PMe$_3$, R = Me,
OMe, ph, CO$_2$ Me . . . . . . . . . . . 945--953
Mingqiang Huang and
Weijun Zhang and
Zhenya Wang and
Liqing Hao and
Wenwu Zhao and
Xianyun Liu and
Bo Long and
Li Fang Theoretical investigation on the
detailed mechanism of the OH-initiated
atmospheric photooxidation of o-xylene 954--966
Karol Kamel and
Danuta Rusinska-Roszak A computational study of open-chain
epothilone analogue . . . . . . . . . . 967--973
Hae-Won Kim and
Daniel Zeroka Internal-rotation and inversion
potential energy surfaces for
methylamine and methylphosphine . . . . 974--982
Damanjit Kaur and
Punita Sharma and
Prasad V. Bharatam and
Mondeep Kaur Understanding selenocysteine through
conformational analysis, proton
affinities, acidities and bond
dissociation energies . . . . . . . . . 983--991
Arvids Stashans and
Gabriela Vidal A quantum-chemical study of phosphor
impurity in BaTiO$_3$ crystal . . . . . 992--995
Ahmed Dkhissi Evaluation of exchange-correlation
functionals in comparison to B3LYP for
the description of silicon and Cu-doped
silicon clusters . . . . . . . . . . . . 996--1003
Saumya Tiwari and
P. C. Mishra and
S. Suhai Solvent effect of aqueous media on
properties of glycine: Significance of
specific and bulk solvent effects, and
geometry optimization in aqueous media 1004--1016
Marcus P. D. Hatfield and
Nicholas Y. Palermo and
József Csontos and
Richard F. Murphy and
Sándor Lovas Evaluation of methods to cap molecular
fragments in calculating energies of
interaction in avian pancreatic
polypeptide . . . . . . . . . . . . . . 1017--1021
M. A. R. Patoary and
M. Alfaz Uddin and
A. K. F. Haque and
A. K. Basak and
M. R. Talukder and
K. R. Karim and
B. C. Saha Electron impact K-shell ionization cross
sections of atoms at relativistic
energies . . . . . . . . . . . . . . . . 1023--1035
Anibal Sierraalta and
Guillermo Martorell and
Elena Ehrmann and
Rafael Añez Improvement of scale factors for
harmonic vibrational frequency
calculations using new polarization
functions . . . . . . . . . . . . . . . 1036--1043
Manabendra Sarma and
S. Adhikari and
Manoj K. Mishra Mechanistic investigation of vibrational
fine structure in e-H$_2$ scattering
using local complex potential-based time
dependent wave packet approach . . . . . 1044--1051
Aurelia Pascariu and
Mircea Mracec and
Stefan Berger Dynamic NMR study of the oxaphosphetane
complexation with lithium during the
Wittig reaction . . . . . . . . . . . . 1052--1058
Yujun Zheng and
Shiliang Ding Potential energy surface and highly
excited vibrational lines of NO$_2$ via
algebraic approach . . . . . . . . . . . 1059--1066
Zhi-Ming Li and
Quan-Rui Wang A theoretical investigation on the
cycloaddition reaction between
azocarbenium ions and nitriles . . . . . 1067--1075
Abraham F. Jalbout and
Isaac Jiménez-Fabián and
Aned de Leon Interactions of metal-encapsulated
fullerenes with solvents . . . . . . . . 1076--1082
Yan-Hua Wang and
Yun-Xiang Lu and
Jian-Wei Zou and
Qing-Sen Yu Use of ab initio calculations to provide
insights into the strength and nature of
interfluorine interactions . . . . . . . 1083--1089
C. Valdemoro and
L. M. Tel and
E. Pérez-Romero and
D. R. Alcoba Four new forms of the contracted
Schrödinger equation and their connection
with the second-order hypervirial
condition . . . . . . . . . . . . . . . 1090--1096
Aline Thais Bruni and
Márcia Miguel Castro Ferreira Theoretical study of omeprazole
behavior: Racemization barrier and
decomposition reaction . . . . . . . . . 1097--1106
Fu-Qiang Shi and
Bao-An Song Effect of AlH\dottedbondHO dihydrogen
bond on the reaction between
diphenylmethanol and pyrazolate-bridged
dialuminum complex. An ONIOM DFT/AM1
study . . . . . . . . . . . . . . . . . 1107--1113
Xiu Hui Lu and
Hai Bin Yu and
Xin Che and
Ping Ping Xiang Theoretical study of mechanism of
cycloaddition reaction between
dimethylmethylenesilylene and
formaldehyde . . . . . . . . . . . . . . 1114--1122
Ying Liu Hydrogen bonding characterization of
XH$_2$NH$_2$ \dottedbondHNO (X $=$ B,
Al, Ga) complexes: A theoretical
investigation . . . . . . . . . . . . . 1123--1129
Dongxia Ma and
Danny L. Yeager Equivalent orbitals for
multiconfigurational spin-tensor
electron propagator method (MCSTEP): The
vertical ionization potentials of B, NO,
CF, and OF . . . . . . . . . . . . . . . 1130--1136
Ashley L. Ringer and
C. David Sherrill and
Rollin A. King and
T. Daniel Crawford Low-lying singlet excited states of
isocyanogen . . . . . . . . . . . . . . 1137--1140
V. Gineityte A simple topological factor determining
the allowance of pericyclic reactions 1141--1154
Gang Yang and
Wenhua Hou and
Xiaomiao Feng and
Xuefan Jiang and
Jin Guo Electronic structure of oligoaniline
doped by inorganic and organic acids . . 1155--1163
Fernando Mendizabal Theoretical study of the electronic
spectra of bi- and tri-heteronuclear
platinum complexes . . . . . . . . . . . 1164--1172
Sudipta Samanta and
Mukul Kabir and
Biplab Sanyal and
Dhananjay Bhattacharyya Twist-dependent stacking energy of
base-pair steps in B-DNA geometry: A
density functional theory approach . . . 1173--1180
Wichien Sang-Aroon and
Vithaya Ruangpornvisuti Determination of aqueous
acid-dissociation constants of aspartic
acid using PCM/DFT method . . . . . . . 1181--1188
E. A. Salter and
Kerrie A. O'Brien and
R. Wesley Edmunds and
A. Wierzbicki ONIOM investigation of nucleotide
selectivity in phosphodiesterases 3 and
4 . . . . . . . . . . . . . . . . . . . 1189--1199
Enrique Bendito and
Angeles Carmona and
Andres M. Encinas and
Jose M. Gesto A formula for the Kirchhoff index . . . 1200--1206
Isaac Jimenez-Fabian and
Abraham F. Jalbout and
Effat Moshfeghi and
Heidar Raissi Erratum for ``$ \beta $-Aminoacrolein:
An Ab initio, AIM and NBO Study'' . . . 1207--1207
S. Ghosh and
S. P. Bhattacharyya Dissociation of a diatomic molecule
induced by discontinuous reversals of a
static electric field . . . . . . . . . 1209--1219
David W. Small and
Martin Head-Gordon Central moments in quantum chemistry . . 1220--1231
Weichao Zhang and
Benni Du and
Lailong Mu and
Changjun Feng Mechanism for the gas-phase reaction
between OH and 3-methylfuran: A
theoretical study . . . . . . . . . . . 1232--1238
Sheng-Yong Yang and
Jun Zou and
Ming-Li Xiang and
Guo-Bin Xie and
Bing Shi and
Yu-Quan Wei Whether proton transition to the
triphosphate tail of ATP occurs at
protein kinase environment: A
Car--Parrinello ab initio molecular
dynamics study . . . . . . . . . . . . . 1239--1245
Junyou Shi and
Ping Li and
Yuxiang Bu and
Weihua Wang and
Zhaoxia Mou and
Rui Song Isomerization of HNO to HON in the
singlet state assisted by amino acid
residues and/or water molecules . . . . 1246--1256
Xiao Hua and
Feng-Li Bei and
Xin Wang and
Xu-Jie Yang and
Lu-De Lu The theoretical study on anionic
polymerization mechanism of maleimide:
Chain propagation by p-$ \pi $
conjugation process . . . . . . . . . . 1257--1265
Gunther Zechmann and
Mario Barbatti Ab initio study of the photochemistry of
aminopyrimidine . . . . . . . . . . . . 1266--1276
Legesse Adane and
Prasad V. Bharatam Tautomeric preferences and electron
delocalization in biurets, thiobiurets,
and dithiobiurets: An ab initio study 1277--1286
Ke Tang and
Haitao Sun and
Zhengyu Zhou and
Zhizhong Wang Density functional theory study on
hydrogen-bonded complexes of adenine
with polyformamide molecules . . . . . . 1287--1293
Yanke Jiang and
Jun Wu and
Jianwei Zou and
Yunxiang Lu and
Guixiang Hu and
Qingsen Yu Theoretical studies on the binding
models of tetramethylammonium with
phenol: Cation-$ \pi $ and hydrogen-bond
interactions . . . . . . . . . . . . . . 1294--1303
M. G. Marmorino Comment on the connected-moments
polynomial approach . . . . . . . . . . 1304--1307
Ming-Hui Zuo and
Hui-Ling Liu and
Xu-Ri Huang and
Jin-Hui Zhan and
Chia-Chung Sun A barrier-free atomic radical-molecule
reaction: N ($^2$D NO$_2$ ($^2$A$_1$))
mechanistic study . . . . . . . . . . . 1309--1315
Yutaka Imamura and
Takeshi Baba and
Hiromi Nakai Natural bond orbital-based energy
density analysis for correlated methods:
Second-order Mòller--Plesset perturbation
and coupled-cluster singles and doubles 1316--1325
M. A. R. Patoary and
M. Alfaz Uddin and
A. K. F. Haque and
M. Shahjahan and
A. K. Basak and
B. C. Saha Binary encounter model for the electron
impact K-shell ionization of atoms . . . 1326--1333
Ayrat R. Khamatgalimov and
Andrey V. Luzhetskii and
Valeri I. Kovalenko Unusual pentagon and hexagon geometry of
three isomers (no 1, 20, and 23) of
fullerene C$_{84}$ . . . . . . . . . . . 1334--1339
Stancho Stanchev and
Frank Jensen and
Ilia Manolov Synthesis and DFT study of the spectral
behavior of new 4-hydroxycoumarins . . . 1340--1351
K. Mishima and
K. Yamashita Entanglement of angular momenta of atoms
and molecules . . . . . . . . . . . . . 1352--1357
Delano P. Chong and
Maximiliano Segala and
Yuji Takahata and
E. J. Baerends Density functional theory calculation of
2p spectra of SiH$_4$, PH$_3$, H$_2$S,
HCl, and Ar . . . . . . . . . . . . . . 1358--1368
Catalina Soriano-Correa and
A. Raya and
Rodolfo O. Esquivel Characterization of electronic structure
and physicochemical properties of
antiparasitic nifurtimox analogues: A
theoretical study . . . . . . . . . . . 1369--1379
Si Yan Liao and
Li Qian and
Jin Can Chen and
Hai Liang Lu and
Kang Cheng Zheng $2$D and 3D-QSAR studies on
antiproliferative thiazolidine analogs 1380--1390
Shu-Wei Tang and
Ying-Fei Chang and
Li-Li Sun and
Hao Sun and
Zhong-Min Su and
Rong-Shun Wang Stabilities, electronic properties of
exohedral fluorine and trifluoromethyl
derivatives for T$_d$C$_{28}$ fullerene
C$_{28}$F$_{4 - n}$ (CF$_3$)$_n$ $ (n =
0, 1, 2, 3, 4)$ . . . . . . . . . . . . 1391--1399
Pubalee Sarmah and
Ramesh C. Deka Solvent effect on the reactivity of
CIS-platinum (II) complexes: A density
functional approach . . . . . . . . . . 1400--1409
Anthony J. Stone Comment: The symmetry group of nonrigid
tetramethylsilane . . . . . . . . . . . 1410--1410
Mohammad Reza Darafsheh and
Ali Reza Ashrafi and
Arash Darafsheh Erratum: The symmetry group of nonrigid
tetramethylsilane . . . . . . . . . . . 1411--1413
J. Fernández Rico and
R. López and
I. Ema and
G. Ramírez Three-center Coulomb repulsion integrals
with Slater functions . . . . . . . . . 1415--1421
Wei-Hua Mu and
Gregory Adam Chasse and
De-Cai Fang Test and modification of the van der
Waals' radii employed in the default PCM
model . . . . . . . . . . . . . . . . . 1422--1434
Xiang-Lan Xu and
Wen-Kai Chen and
Zhan-Hong Chen and
Jun-Qian Li and
Yi Li Interaction of CO and NO with the spinel
CuCr$_2$O$_4$ (100) surface: A DFT study 1435--1443
H. Raissi and
A. F. Jalbout and
M. A. Nasseria and
M. Yoosefian and
H. Ghiassi and
A. J. Hameed The effect of substitution on the
intramolecular hydrogen bonding in
3-hydroxy-propenethial . . . . . . . . . 1444--1451
Steven M. Valone and
Jiabo Li and
Saryu Jindal Quantum-based models of charge-dependent
potential energy surfaces: Three-state
models . . . . . . . . . . . . . . . . . 1452--1464
Zbigniew Romanowski and
Abraham F. Jalbout Representation of Kohn--Sham free atom
eigenfunctions by Slater-type orbitals 1465--1476
Payam Nasertayoob and
Shant Shahbazian Revisiting the foundations of quantum
theory of atoms in molecules (QTAIM):
The variational procedure and the
zero-flux conditions . . . . . . . . . . 1477--1484
Zhi Cao and
Bo Liao and
Renfa Li A group of 3D graphical representation
of DNA sequences based on dual
nucleotides . . . . . . . . . . . . . . 1485--1490
Sabyasachi Kar and
Y. K. Ho Unnatural parity states of helium with
screened Coulomb potentials . . . . . . 1491--1504
Jiguang Du and
Xiyuan Sun and
Hongyan Wang The confirmation of accurate combination
of functional and basis set for
transition-metal dimers: Fe$_2$, Co$_2$,
Ni$_2$, Ru$_2$, Rh$_2$, Pd$_2$, Os$_2$,
Ir$_2$, and Pt$_2$ . . . . . . . . . . . 1505--1517
\vStefan Varga Long-range analysis of density fitting
in extended systems . . . . . . . . . . 1518--1527
Paul Bracken Some geometric properties of quantum
phases and calculation of phase formulas 1528--1532
Ondrej Kysel and
\vSimon Budzák and
Miroslav Medve\vd and
Pavel Mach MP2, DFT-D, and PCM study of the
HMB--TCNE complex: Thermodynamics,
electric properties, and solvent effects 1533--1545
Roberto M. Tovar and
Kyle P. Johnson and
Keith Ashline and
Jorge M. Seminario Effects of substituents on molecular
devices . . . . . . . . . . . . . . . . 1546--1554
Jianguo Zhang and
Lina Feng and
Shaowen Zhang and
Hong Zheng and
Tonglai Zhang and
Li Yang and
Huihui Zheng Mechanisms and kinetics for preparing
carbohydrazide by reacting dimethyl
carbonate with hydrazine: A theoretical
study . . . . . . . . . . . . . . . . . 1555--1564
Shujuan Yao and
Chenggang Zhou and
Jinping Wu and
Jiaye Li and
Bo Han and
Hansong Cheng On the electronic structures and
spectroscopic properties of polyyne and
its derivatives . . . . . . . . . . . . 1565--1571
C. Díaz-García and
S. A. Cruz Many-electron atom confinement by a
penetrable spherical box . . . . . . . . 1572--1588
An-Guo Zhang and
Hui Zhang and
Zheng-Yu Zhou and
Zhao-Kun Jia and
Rui-Yan Hou The influence of formamide (model of
protein unit) on the intramolecular
proton transfer in the DNA simple base
guanine: A density functional theory
study . . . . . . . . . . . . . . . . . 1589--1600
Henk M. Buck A combined experimental, theoretical,
and Van't Hoff model study for identity
methyl, proton, hydrogen atom, and
hydride exchange reactions. Correlation
with three-center four-, three-, and
two-electron systems . . . . . . . . . . 1601--1614
Santanu K. Maiti Erratum: Tuning of electron transport
through molecular bridge systems: A
study of shot noise . . . . . . . . . . 1615--1615
Luis A. Montero and
Carlos Pérez Foreword . . . . . . . . . . . . . . . . 1617--1720
Anonymous History of the Congress of Latin
Expression Theoretical Chemists . . . . 1621--1621
Anonymous ``The 33rd Congress of Latin Expression
Quantum Chemists'' . . . . . . . . . . . 1622--1622
Julio Marañón Di Leo and
Julio Marañón Water flow through nanopore . . . . . . 1623--1628
J. C. Lorquet Adiabatic decoupling of the reaction
coordinate . . . . . . . . . . . . . . . 1629--1636
Y. García and
E. San-fabián and
E. Louis and
J. A. Vergés Effects of methods and basis set on ab
initio calculations of electronic
transport through hydrogenated Pt
nanocontacts . . . . . . . . . . . . . . 1637--1644
Juan Horacio Pacheco-Sánchez and
Octavio Novaro Transition probabilities found for M +
CH$_4$ reactions (M = zinc, copper) . . 1645--1652
Jhon F. Pérez and
C. Z. Hadad and
Albeiro Restrepo Structural studies of the water tetramer 1653--1659
Mario Piris and
Xabier Lopez and
Jesus M. Ugalde Natural orbital functional description
of van der Waals interactions: A case
study of the effect of the basis set for
the helium dimer . . . . . . . . . . . . 1660--1663
María E. Fuentes and
Brisa Peña and
César Contreras and
Ana L. Montero and
Russell Chianelli and
Manuel Alvarado and
Ramón Olivas and
Luz M. Rodríguez and
Héctor Camacho and
Luis A. Montero-Cabrera Quantum mechanical model for Maya Blue 1664--1673
Beulah Griffe and
Giuseppe Agrifoglio and
Fernando Ruette and
Joaquín L. Brito Theoretical study of olefin oxidation
process on a dioxo-$ \mu $-oxo Mo
catalyst . . . . . . . . . . . . . . . . 1674--1683
Pilar Redondo and
Carmen Barrientos and
Antonio Largo A density functional study of CoC$_n$ $
(n = 1 {\rm - -}8)$ clusters: Structures
and stabilities . . . . . . . . . . . . 1684--1695
Anibal Sierraalta and
Paola Alejos and
Elena Ehrmann Influence of isomorphous substitution on
NO and N$_2$O thermochemistry on
Au/ZSM-5 catalyst . . . . . . . . . . . 1696--1704
M. Y. Ballester and
Y. O. Guerrero and
J. D. Garrido Theoretical study of the HS $ (v^\prime,
j^\prime = 1) $ + O$_2$ $ (v^{\prime
\prime } = 0, j^{\prime \prime } = 1)$
reaction . . . . . . . . . . . . . . . . 1705--1713
Víctor Rojas Cervellera and
Margarita Albertí and
Fermín Huarte-larrañaga A molecular dynamics simulation of air
adsorption in single-walled carbon
nanotube bundles . . . . . . . . . . . . 1714--1720
Ramon Carbó-Dorca and
Sofie Van Damme A new insight on the quantum
quantitative structure-properties
relationships . . . . . . . . . . . . . 1721--1734
Jose R. Mora and
Tania Cordova and
Gabriel Chuchani Ab initio and DFT calculations of
benzaldoxime elimination kinetics in the
gas phase . . . . . . . . . . . . . . . 1735--1741
Sergio A. González and
Néstor F. Aguirre and
Andrés Reyes Theoretical investigation of isotope
effects: The any-particle molecular
orbital code . . . . . . . . . . . . . . 1742--1749
J. J. Peña and
G. Ovando and
J. Morales and
J. García-Ravelo and
J. García Exactly solvable quantum potentials with
special functions solutions . . . . . . 1750--1757
Enrico Clementi and
Giorgina Corongiu From atomic and molecular orbitals to
chemical orbitals . . . . . . . . . . . 1758--1771
Liliana Mammino and
Mwadham M. Kabanda A computational study of the
interactions of the caespitate molecule
with water . . . . . . . . . . . . . . . 1772--1791
Frederik Tielens and
Vincent Humblot and
Claire-Marie Pradier Exploring the reactivity of mixed $
\omega $-functionalized undecanethiol
self-assembled monolayers---A DFT study 1792--1795
Sandy Maria Pacheco-Ortín and
Esther Agacino-Valdés and
Pablo de la Mora Theoretical study of O$_2$ adsorption
and CO$_2$ formation in bimetallic dimer
clusters Au--M . . . . . . . . . . . . . 1796--1801
Claudia Briones-Jurado and
Esther Agacino-Valdés On the possible removal of nitrogen
monoxide and carbon monoxide on copper
ion-exchanged montmorillonite: A DFT
study . . . . . . . . . . . . . . . . . 1802--1809
Gustavo A. Arteca and
Jean Pierre Rank and
Orlando Tapia Simulating trends in reaction path
geometry as a function of external
fields. A generalized electronic
diabatic model for two-dimensional
energy surfaces . . . . . . . . . . . . 1810--1820
Juan Carlos Castro Palacio and
Jesús Rubayo-Soneira and
Andrea Lombardi and
Vincenzo Aquilanti Molecular dynamics simulations and
hyperspherical mode analysis of NO in Kr
crystals with the use of ab initio
potential energy surfaces for the Kr--NO
complex . . . . . . . . . . . . . . . . 1821--1830
Fernando Ruette and
Stefania A. M. Marcantognini and
Valentin V. Karasiev and
Morella Sánchez Improvements of parametric quantum
methods with new elementary parametric
functionals . . . . . . . . . . . . . . 1831--1839
Giuliano Alagona and
Caterina Ghio Keto-enol tautomerism in linear and
cyclic $ \beta $-diketones: A DFT study
in vacuo and in solution . . . . . . . . 1840--1855
Enrique Molina and
Ernesto Estrada and
Delvin Nodarse and
Luis A. Torres and
Humberto González and
Eugenio Uriarte Quantitative structure-antibacterial
activity relationship modeling using a
combination of piecewise linear
regression-discriminant analysis (I):
Quantum chemical, topographic, and
topological descriptors . . . . . . . . 1856--1871
Nino Russo and
Maria J. Ramos and
Jesus M. Ugalde and
Leif A. Eriksson Introduction: Theoretical Biophysics
Symposium, Cetraro, Italy, June 16--20,
2007 . . . . . . . . . . . . . . . . . . 1873--1873
Anonymous List of participants . . . . . . . . . . 1874--1877
I. Baccarelli and
F. A. Gianturco and
A. Grandi and
N. Sanna Metastable anion fragmentations after
resonant attachment: Deoxyribosic
structures from quantum electron
dynamics . . . . . . . . . . . . . . . . 1878--1887
C. Gourlaouen and
O. Parisel Competitive coordination between lead
and oligoelements with respect to some
therapeutic heavy-metal chelators . . . 1888--1897
A. De La Lande and
H. Gérard and
O. Parisel How to optimize a C\bondH cleavage with
a mononuclear copper--dioxygen adduct? 1898--1904
G. A. Cisneros and
S. Na-Im Tholander and
O. Parisel and
T. A. Darden and
D. Elking and
L. Perera and
J.-P. Piquemal Simple formulas for improved
point-charge electrostatics in classical
force fields and hybrid quantum
mechanical/molecular mechanical
embedding . . . . . . . . . . . . . . . 1905--1912
V. D. Lakhno and
V. B. Sultanov Baseline logical elements on the basis
of DNA . . . . . . . . . . . . . . . . . 1913--1920
Emma S. E. Eriksson and
Rita C. Guedes and
Leif A. Eriksson Redox and debromination reactions of
brominated hypericin . . . . . . . . . . 1921--1929
Eugene S. Kryachko The force field picture of molecular
shape response . . . . . . . . . . . . . 1930--1938
Sérgio F. Sousa and
Pedro A. Fernandes and
Maria João Ramos Molecular dynamics analysis of
farnesyltransferase: A closer look into
the amino acid behavior . . . . . . . . 1939--1950
J.-P. Piquemal and
J. Pilmé and
O. Parisel and
H. Gérard and
I. Fourré and
J. Berg\`es and
C. Gourlaouen and
A. De La Lande and
M.-C. Van Severen and
B. Silvi What can be learnt on biologically
relevant systems from the topological
analysis of the electron localization
function? . . . . . . . . . . . . . . . 1951--1969
V. D. Lakhno DNA nanobioelectronics . . . . . . . . . 1970--1981
Alexandra T. Marques and
Agostinho Antunes and
Pedro A. Fernandes and
Maria J. Ramos Computational optimization of AG18051
inhibitor for amyloid-$ \beta $ binding
alcohol dehydrogenase enzyme . . . . . . 1982--1991
V. Minicozzi and
S. Morante and
G. C. Rossi and
F. Stellato and
N. Christian and
K. Jansen The role of metals in amyloid
aggregation---Experiments and ab initio
simulations . . . . . . . . . . . . . . 1992--2015
Karolina Kwapien and
Ewa Broclawik Interaction of FeO$^+$ cation with
benzene, aniline, and 3-methylaniline:
DFT study of oxygen insertion mechanism 2016--2022
M. Leopoldini and
T. Marino and
N. Russo and
M. Toscano On the binding mode of urease active
site inhibitors: A density functional
study . . . . . . . . . . . . . . . . . 2023--2029
N. F. Brás and
N. M. F. S. A. Cerqueira and
P. A. Fernandes and
M. J. Ramos Carbohydrate-binding modules from family
11: Understanding the binding mode of
polysaccharides . . . . . . . . . . . . 2030--2040
Bogumit Jeziorski and
Andrzej J. Sadlej Introduction: Professor Karol Jankowski
turned 70 . . . . . . . . . . . . . . . 2041--2042
Péter Szakács and
Péter R. Surján Stability conditions for the coupled
cluster equations . . . . . . . . . . . 2043--2052
Ma\lgorzata Jeziorska and
Wojciech Cencek and
Konrad Patkowski and
Bogumi\l Jeziorski and
Krzysztof Szalewicz Complete basis set extrapolations of
dispersion, exchange, and
coupled-clusters contributions to the
interaction energy: a helium dimer study 2053--2075
Ireneusz Grabowski Comparison of second-order
orbital-dependent DFT correlation
functionals . . . . . . . . . . . . . . 2076--2087
Afaf R. Al Derzi and
Adriana Gregu\vsová and
Keith Runge and
Rodney J. Bartlett Structure and properties of disiloxane:
An ab initio and post-Hartree--Fock
study . . . . . . . . . . . . . . . . . 2088--2096
Liguo Kong and
Marcel Nooijen Study of energetics of end-on and
side-on peroxide coordination in ligated
Cu$_2$O$_2$ models with state-specific
equation of Motion Coupled Cluster
Method . . . . . . . . . . . . . . . . . 2097--2107
Katarzyna Szopa and
Monika Musia\l and
Stanis\law A. Kucharski Ground state and vertical excitation
energies of the diazene isomers with the
coupled cluster method . . . . . . . . . 2108--2116
Xiangzhu Li and
Josef Paldus Coupled-cluster approach to spontaneous
symmetry breaking in molecules: The
linear N$_3$ radical . . . . . . . . . . 2117--2127
Piotr Piecuch and
Jeffrey R. Gour and
Marta W\loch Biorthogonal method of moments of
coupled-cluster equations: Alternative
derivation, further considerations, and
application to a model magnetic system 2128--2149
Michal Il\vcin and
Vladimír Luke\vs and
Luká\vs Bu\vcinský and
Viliam Laurinc and
Stanislav Biskupi\vc On the diffusion coefficients and
stability of van der Waals complex Hg
\ldots N$_2$ . . . . . . . . . . . . . . 2150--2158
Martin \vSulka and
Michal Pito\vnák and
Pavel Neogrády and
Miroslav Urban Electron affinity of the O$_2$ molecule:
CCSD(T) calculations using the optimized
virtual orbitals space approach . . . . 2159--2171
Jesús R. Flores New benchmarks for the second-order
correlation energies of Ne and Ar
through the finite element MP2 method 2172--2177
Karol Kowalski and
Marat Valiev Noniterative corrections to
equation-of-motion coupled-cluster
excited state energies based on the
reduced method of moments of coupled
cluster equations . . . . . . . . . . . 2178--2190
Wojciech Cencek and
Krzysztof Szalewicz Ultra-high accuracy calculations for
hydrogen molecule and helium dimer . . . 2191--2198
Leszek Meissner Coupled-cluster corrected MR-CISD method
with noniterative evaluation of
connected triples . . . . . . . . . . . 2199--2210
Dipayan Datta and
Debashis Mukherjee A compact spin-free combinatoric
open-shell coupled cluster theory
applied to single-reference doublets . . 2211--2222
Xavier Rozanska and
Joachim Sauer Oxidative conversion of C1--C3 alkanes
by vanadium oxide catalysts. DFT results
and their accuracy . . . . . . . . . . . 2223--2229
Roman F. Nalewajski Use of Fisher information in quantum
chemistry . . . . . . . . . . . . . . . 2230--2252
Jacek Karwowski A separable model of N interacting
Particles . . . . . . . . . . . . . . . 2253--2260
W. Jaskólski and
M. Pelc Carbon nanotube superlattices in a
magnetic field . . . . . . . . . . . . . 2261--2266
Henryk Chojnacki Nondynamical correlation energy in model
molecular systems . . . . . . . . . . . 2267--2271
Ingvar Lindgren and
Sten Salomonson and
Daniel Hedendahl A numerical procedure for combined
many-body-QED calculations . . . . . . . 2272--2279
Werner Kutzelnigg Relativistic corrections to the partial
wave expansion of two-electron atoms . . 2280--2290
Michele Pavanello and
Mauricio Cafiero and
Sergiy Bubin and
Ludwik Adamowicz Accurate Born--Oppenheimer calculations
of the low-lying c\,$^3 \Sigma $ and
a\,$^3 \Sigma $ excited states of helium
dimer . . . . . . . . . . . . . . . . . 2291--2298
Gulzari L. Malli and
Martin Siegert and
David P. Turner All-electron all-virtual spinor space
relativistic coupled-cluster
calculations for molecules of heavy
elements using contracted basis set:
Prediction of atomization energy of
PbH$_4$ * . . . . . . . . . . . . . . . 2299--2304
Sylvio Canuto and
Carlos E. Bielchowsky Preface: Proceedings of the XIV
Brazilian Symposium of Theoretical
Chemistry . . . . . . . . . . . . . . . 2305--2305
Lucas R. Salviano and
Geraldo M. E. Silva and
João B. L. Martins and
Ricardo Gargano Quantum reactive study of a potential
energy surface obtained via genetic
algorithm . . . . . . . . . . . . . . . 2306--2311
L. M. Brescansin and
M.-T. Lee and
L. E. Machado A comparative study on low-energy
elastic electron-NH$_x$ $ (x = 1, 2, 3)$
collisions . . . . . . . . . . . . . . . 2312--2317
Geraldo Magela e Silva and
Ricardo Gargano and
Washington B. da Silva and
Luiz F. Roncaratti and
Paulo H. Acioli Quantum Monte Carlo and genetic
algorithm study of the potential energy
surface of the H molecule . . . . . . . 2318--2325
Yuji Takahata Inductive and resonance effects based on
core-electron binding energy shift . . . 2326--2333
Rodrigo Sebastian Iglesias and
Leandra Franciscato Campo and
Fabiano Severo Rodembusch and
Valter Stefani Time-dependent DFT-PCM investigation of
the photophysics of ESIPT-exhibiting
benzazole dyes . . . . . . . . . . . . . 2334--2339
Antonio C. O. Guerra and
Glaucio B. Ferreira and
Sérgio P. Machado and
Cássia C. Turci Inner-shell photoabsorption spectroscopy
of push--pull
nitroanilines---Theoretical and
experimental studies at N $ 1 s $ region 2340--2357
Roberta P. Dias and
Willian R. Rocha Insertion and carbonylation reactions of
styrene promoted by [HRh(CO)$_x$ ---
(PMe$_3$)$_{3 - x}$] $ (x = 1, 2)$
compounds: A theoretical investigation 2358--2373
Kelson C. Lopes and
Wallace D. Fragoso and
Mozart N. Ramos and
Arquimedes M. Pereira and
Regiane C. M. U. Araújo Effects of wave function modifications
on calculated H C and C C stretching
frequencies . . . . . . . . . . . . . . 2374--2385
Mónica Pickholz and
Leonardo Fernandes Fraceto and
Eneida de Paula Distribution of neutral prilocaine in a
phospholipid bilayer: Insights from
molecular dynamics simulations . . . . . 2386--2391
M. D. de Andrade and
K. C. Mundim and
L. A. C. Malbouisson Convergence of the generalized simulated
annealing method with independent
parameters for the acceptance
probability, visitation distribution,
and temperature functions . . . . . . . 2392--2397
Alessandra S. Kiametis and
Fábio M. Vieira and
A. L. A. Fonseca and
Geraldo M.e Silva and
Ricardo Gargano Rovibrational energies and spectroscopic
constants of the H system in the
electronic states 1S $ \sigma $, 7 i $
\sigma $, 5 f $ \pi $, 5 g $ \pi $, 6 i
$ \pi $, and 6 i $ \varphi $ . . . . . . 2398--2402
C. A. Fuzo and
J. R. M. Castro and
L. Degr\`eve Searching the global minimum of a
peptide/bilayer potential energy surface
by fast heating and cooling cycles of
simulated annealing . . . . . . . . . . 2403--2407
Sergio de Lazaro and
Francinete Ramos Campos and
Edson Rodrigues-Fo and
Andersson Barison and
Cristina Daolio and
Antonio G. Ferreira and
Victor Polo and
Elson Longo and
Juan Andrés Combined $^{13}$C NMR and DFT/GIAO
studies of the polyketides Aurasperone A
and Fonsecinone A . . . . . . . . . . . 2408--2416
Eduardo F. F. Rodrigues and
Eduardo L. de Sá and
Roberto L. A. Haiduke Electrostatic properties of small
molecules by means of atomic multipoles
from the quantum theory of atoms in
molecules . . . . . . . . . . . . . . . 2417--2427
Mariana M. Odashima and
K. Capelle Empirical analysis of the Lieb--Oxford
bound in ions and molecules . . . . . . 2428--2432
J. M. Morbec and
K. Capelle Orbital-polarization terms: From a
phenomenological to a first-principles
description of orbital magnetism in
density-functional theory . . . . . . . 2433--2441
Pedro Henrique de Oliveira Neto and
Wiliam Ferreira da Cunha and
Ricardo Gargano and
Geraldo Magela e Silva Dynamics of photoexcitations with
interchain coupling in conjugated
polymers . . . . . . . . . . . . . . . . 2442--2447
Wiliam Ferreira da Cunha and
Pedro Henrique de Oliveira Neto and
Ricardo Gargano and
Geraldo Magela e Silva Temperature effects on polaron stability
in polyacetylene . . . . . . . . . . . . 2448--2453
Nelson H. Morgon Application of CCSD(T)/(ECP + GCM) for
studying gas-phase electron and proton
affinities . . . . . . . . . . . . . . . 2454--2458
Wagner Fernando Delfino Angelotti and
Lívia Streit and
André Luiz Da Fonseca and
Rogério Custodio Koopmans' approximation applied in atoms
and diatomic molecules using the
diffusion quantum Monte Carlo method . . 2459--2466
Heitor Avelino de Abreu and
Luciana Guimarães and
Hélio Anderson Duarte DFT/PCM investigation of the Mn(II)
chemical speciation in aqueous solution 2467--2475
Edson F. V. Carvalho and
Alessandra N. Barauna and
Francisco B. C. Machado and
Orlando Roberto-Neto DFT study for the reactions of H atoms
with CH$_3$OH and C$_2$H$_5$OH . . . . . 2476--2485
M. D. De Andrade and
M. A. C. Nascimento and
K. C. Mundim and
A. M. C. Sobrinho and
L. A. C. Malbouisson Atomic basis sets optimization using the
generalized simulated annealing
approach: New basis sets for the first
row elements . . . . . . . . . . . . . . 2486--2498
Nei Marçal and
Bernardo Laks The electronic and optical properties of
oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): A theoretical study 2499--2506
Pedro Henrique de Oliveira Neto and
Wiliam Ferreira da Cunha and
Ricardo Gargano and
Geraldo Magela e Silva Chain length effects on nonlinear
excitation transitions in
trans-polyacetylene . . . . . . . . . . 2507--2511
Luiz Fernando A. Ferrão and
Orlando Roberto-Neto and
Francisco B. C. Machado Electronic structure of CuX$^y$ (X $=$
B, C, N, O, F; y = $ 0, + 1, - 1$) . . . 2512--2522
E. Borges and
G. G. Ferreira and
J. P. Braga Structures and energies of Ar$_n$H$_2$O
$ (n = 1 {\rm - -}26)$ clusters using a
nonrigid potential surface: A molecular
dynamics simulation . . . . . . . . . . 2523--2529
Tânia B. e Silva and
Mariano A. Pereira and
Valéria S. Malta and
Edson S. Bento and
Miguel A. San-Miguel and
Roberta L. Ziolli and
João B. L. Martins and
Andre Sih and
Carlton A. Taft Study of the structure-activity
relationship for theoretical molecular
descriptors using density functional
theory and chemometric methods in
cannabinoid metabolites . . . . . . . . 2530--2539
Heibbe C. B. de Oliveira and
Cristiano S. Esteves and
Ricardo Gargano and
Marco A. Chaer Do Nascimento and
Luiz A. C. Malbouisson and
Kleber C. Mundim Molecular properties calculations using
the q-integral method . . . . . . . . . 2540--2549
Mauro B. de Amorim Torsional profile of
2,2,2-trifluoroethanol: A theoretical
analysis with basis set extrapolation 2550--2556
Ana C. Furlan and
Munir S. Skaf Solvation of 5-fluorouracil in
supercritical CO$_2$ . . . . . . . . . . 2557--2563
Davi S. B. Brasil and
Cláudio N. Alves and
Giselle M. S. P. Guilhon and
Adolfo H. Muller and
Ricardo de S. Secco and
Gabriel Peris and
Rosa Llusar Crystal structure and theoretical study
of IR and $^1$H and $^{13}$C NMR spectra
of cordatin, a natural product with
antiulcerogenic activity . . . . . . . . 2564--2575
S. L. Da Silva and
M. Comar, Jr. and
K. M. T. Oliveira and
J. S. Chaar and
E. R. M. Bezerra and
A. K. Calgarotto and
P. A. Baldasso and
C. L. Veber and
J. A. F. P. Villar and
A. R. M. Oliveira and
S. Marangoni Molecular modeling of the inhibition of
enzyme PLA$_2$ from snake venom by
dipyrone and
1-phenyl-3-methyl-5-pyrazolone . . . . . 2576--2585
Gloria I. Cárdenas-Jirón and
Cristhian Berríos Theoretical evidence of the Ni(III)
participation in the chlorophenol
oxidation on tetrasulphonated nickel
phthalocyanine . . . . . . . . . . . . . 2586--2594
A. M. C. Sobrinho and
M. A. C. Nascimento and
M. D. de Andrade and
L. A. C. Malbouisson Molecular one-electron properties using
the multireference Hartree--Fock CI
method . . . . . . . . . . . . . . . . . 2595--2602
Teobaldo Cuya Guizado and
Samuel da Rocha Pita and
Sonia R. Wanderley Louro and
Pedro Geraldo Pascutti Computational study of the solvation of
protoporphyrin IX and its Fe$^{2+}$
complex . . . . . . . . . . . . . . . . 2603--2607
Samuel Silva da Rocha Pita and
Tácio Vinício Amorim Fernandes and
Ernesto Raul Caffarena and
Pedro Geraldo Pascutti Studies of molecular docking between
fibroblast growth factor and heparin
using generalized simulated annealing 2608--2614
Itamar Borges, Jr. Conformations and charge distributions
of diazocyclopropanes . . . . . . . . . 2615--2622
N. H. T. Lemes and
E. Borges and
R. V. Sousa and
J. P. Braga Potential energy function from
differential cross-section data: An
inverse quantum scattering theory
approach . . . . . . . . . . . . . . . . 2623--2627
Andrei L. Tchougréeff Introduction . . . . . . . . . . . . . . 2629--2629
Nadezhda M. Vitkovskaya and
Elena Yu. Larionova and
Vladimir B. Kobychev and
Natalia V. Kaempf and
Boris A. Trofimov A theoretical study of methanol
vinylation reaction mechanism . . . . . 2630--2635
Zden\vek Slanina and
Filip Uhlík and
Shyi-Long Lee and
Ludwik Adamowicz and
Shigeru Nagase Computations on three isomers of
La@C$_{74}$ . . . . . . . . . . . . . . 2636--2640
Irina Irgibaeva and
Anuar Aldongarov and
Nikolay Barashkov and
Thomas Schmedake Study of spectral properties of
bis(1,10-phenanthroline) silicon
hexacoordinated complexes by density
functional theory . . . . . . . . . . . 2641--2647
Elmira I. Yuryeva $ X_\alpha $-DVM investigation of double
water molecule interactions with active
sites of $ \alpha $- and $ \beta
$-subunits of hemoglobin . . . . . . . . 2648--2656
I. V. Abarenkov and
S. N. Zagoulaev Spin structure of the first order
reduced density matrix and
spin-polarized states . . . . . . . . . 2657--2665
P. V. Yurenev and
A. V. Scherbinin and
V. I. Pupyshev Shifts of the hydrogen atom in a
cylindrical cavity . . . . . . . . . . . 2666--2677
Marina Yu. Balakina and
Olga D. Fominykh The quantum-chemical study of small
clusters of organic chromophores:
Topological analysis and nonlinear
optical properties . . . . . . . . . . . 2678--2692
A. M. Balashov and
A. Yu. Ermilov and
A. V. Scherbinin Lithium mobility in complexes
Li[C$_n$]$_1$ $ (n = 5 {\rm - -}21)$:
PES analysis in different stationary
points . . . . . . . . . . . . . . . . . 2693--2699
I. S. Irgibaeva and
D. A. Birimzhanova and
N. N. Barashkov Research of electronic absorption
spectra of benzazols derivatives by ab
initio calculations . . . . . . . . . . 2700--2710
P. V. Yurenev and
A. V. Scherbinin and
N. F. Stepanov Hybrid Ab initio/EFP approach for
calculating d-d absorption spectrum of
hexaammineruthenium(II) ion in aqueous
solutions . . . . . . . . . . . . . . . 2711--2718
Olga S. Bokareva and
Vadim A. Bataev and
Vladimir I. Pupyshev and
Igor A. Godunov Structure and dynamics of acrolein in
lowest excited $^{1, 3}$ (n, $ \pi $ *)
electronic states: The quantum-chemical
study . . . . . . . . . . . . . . . . . 2719--2731
V. N. Solkan and
G. M. Zhidomirov MP2 study on decomposition of nitrous
oxide on the Ga-ZSM-5 . . . . . . . . . 2732--2743
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 2745--2745
Paul W. Chun The thermal set point of water vapor and
life in the condensed state . . . . . . 2746--2755
Xiao-Yin Pan and
Viraht Sahni New perspectives on the fundamental
theorem of density functional theory . . 2756--2762
Peter Kimani and
Preston Jones and
Peter Winkler Correlation studies in weakly confining
quantum dot potentials . . . . . . . . . 2763--2769
Jane S. Murray and
Pat Lane and
Peter Politzer Simultaneous $ \sigma $-hole and
hydrogen bonding by sulfur- and
selenium-containing heterocycles . . . . 2770--2781
Christina R. Crecca and
Adrian E. Roitberg Using distances between $ \alpha
$-carbons to predict protein structure 2782--2792
Christina Crecca and
Adrian E. Roitberg Using the Rosetta algorithm and selected
inter-residue distances to predict
protein structure . . . . . . . . . . . 2793--2802
N. Atodiresei and
V. Caciuc and
H. Hölscher and
S. Blügel Ab initio modeling of noncontact atomic
force microscopy imaging of benzene on
Cu(110) surface . . . . . . . . . . . . 2803--2812
S. A. Alexander and
R. L. Coldwell Electric quadrupole oscillator strengths
of helium . . . . . . . . . . . . . . . 2813--2818
Richard H. Squire and
Norman H. March Preformed pair induced quantum phase
transition in fulleride
superconductivity . . . . . . . . . . . 2819--2836
B. Weiner Some simple explicit examples of
correlated one-electron theory and
density matrix functionals . . . . . . . 2837--2848
Paul G. Seybold Analysis of the pK$_a$ s of aliphatic
amines using quantum chemical
descriptors . . . . . . . . . . . . . . 2849--2855
Taku Onishi The hybrid-DFT study on bandgap
estimation for the perovskite-type
titanium oxide of SrTiO$_3$ . . . . . . 2856--2861
O. Dolgounitcheva and
R. Flores-Moreno and
V. G. Zakrzewski and
J. V. Ortiz Virtual space reduction in
quasi-particle electron propagator
calculations: Applications to polycyclic
aromatic hydrocarbons . . . . . . . . . 2862--2869
Acep Purqon and
Hidemi Nagao and
Kiyoshi Nishikawa Synchronization patterns in
spaghetti-like nanoclusters . . . . . . 2870--2880
Y. Kitagawa and
M. Shoji and
T. Saito and
Y. Nakanishi and
K. Koizumi and
T. Kawakami and
M. Okumura and
K. Yamaguchi Theoretical studies on effects of
hydrogen bonds attaching to cysteine
ligands on 4Fe-4S clusters . . . . . . . 2881--2887
Mitsutaka Okumura and
Masahiro Kinoshita and
Hirotaka Yabushita and
Yasutaka Kitagawa and
Takashi Kawakami and
Kizashi Yamaguchi DFT study for the heterojunction effect
in the precious metal clusters . . . . . 2888--2895
Thushari Jayasekera and
Pavan K. Pillalamarri and
J. W. Mintmire and
V. Meunier Effect of phase-breaking events on
electron transport in mesoscopic and
nanodevices . . . . . . . . . . . . . . 2896--2905
J. J. Peña and
G. Ovando and
J. Morales and
J. GarcÍa-Ravelo and
C. Pacheco-García Position-dependent mass Schrödinger
equations allowing harmonic oscillator
(HO) eigenvalues . . . . . . . . . . . . 2906--2913
Katherine Compaan and
Robert Vergenz and
Paul Von Rague Schleyer and
Isis Arreguin Carbon-donated hydrogen bonding:
Electrostatics, frequency shifts,
directionality, and bifurcation . . . . 2914--2923
Genzo Tanaka and
Charles Weatherford Decomposition mechanisms of
dinitrotoluene . . . . . . . . . . . . . 2924--2934
K. Sugimori and
H. Kawabe and
H. Nagao and
K. Nishikawa A DFT study of infrared spectrum of
sphingomyelin lipid molecule with
calcium cation . . . . . . . . . . . . . 2935--2942
Thushari Jayasekera and
B. A. Landis and
J. W. Mintmire First-principles simulations of chiral
double-wall carbon nanotubes . . . . . . 2943--2949
Mitsuo Shoji and
Hiroshi Isobe and
Toru Saito and
Yasutaka Kitagawa and
Shusuke Yamanaka and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Theory of chemical bonds in
metalloenzymes XI: Full geometry
optimization and vibration analysis of
porphyrin iron-oxo species . . . . . . . 2950--2965
S. Nishihara and
S. Yamanaka and
T. Ukai and
K. Nakata and
K. Kusakabe and
Y. Yonezawa and
H. Nakamura and
T. Takada and
K. Yamaguchi Resonating broken symmetry CI approach
for ion-radical systems: Comparison with
UHF, hybrid-DFT, and CASSCF-DFT . . . . 2966--2977
Miquel Huix-Rotllant and
Ajanta Deka and
Alexei V. Matveev and
Sergey I. Bosko and
Lyudmila V. Moskaleva and
Notker Rösch Characterization of optical spectra of
interacting systems: Application to
oxide-supported metal clusters . . . . . 2978--2990
Hiroshi Isobe and
Satomichi Nishihara and
Mitsuo Shoji and
Shusuke Yamanaka and
Jiro Shimada and
Masayuki Hagiwara and
Kizashi Yamaguchi Extended Hartree--Fock theory of
chemical reactions. VIII. Hydroxylation
reactions by P450 . . . . . . . . . . . 2991--3009
Victor V. Albert and
John R. Sabin and
Frank E. Harris Simulations of Xe@C$_{60}$ collisions
with graphitic films . . . . . . . . . . 3010--3015
K. Yamaguchi and
S. Yamanaka and
H. Isobe and
M. Hagihara and
D. Yamaki and
M. Nishihara and
Y. Kitagawa and
T. Kawakami and
M. Okumura N-bands Hubbard models. IV. Comparisons
of electron- or hole-doped quaternary
oxypictides LaOMPn superconductors with
cuprates . . . . . . . . . . . . . . . . 3016--3041
Didier Pinchon and
Philip E. Hoggan and
Frank E. Harris A new expansion of the leaky aquifer
function . . . . . . . . . . . . . . . . 3042--3046
Jerzy Leszczynski Preface . . . . . . . . . . . . . . . . 1--2
Peter Politzer and
Jane S. Murray Computed effects of electric fields upon
the C\bondNO$_2$ and N\bondNO$_2$ bonds
of nitromethane and dimethylnitramine 3--7
Yevgeniy Podolyan and
Jerzy Leszczynski MaSK: A visualization tool for teaching
and research in computational chemistry 8--16
Yuliya Paukku and
Bakhtiyor Rasulev and
Vladimir Syrov and
Zainab Khushbaktova and
Jerzy Leszczynski Structure-hepatoprotective activity
relationship study of sesquiterpene
lactones: A QSAR analysis . . . . . . . 17--27
I. V. Kochikov and
G. M. Kuramshina and
A. V. Stepanova New approach for the correction of Ab
initio molecular force fields in
cartesian coordinates . . . . . . . . . 28--33
Lawrence M. Pratt and
Darrel Jones and
Andrea Sease and
Donta Busch and
Emmanuel Faluade and
Son C. Nguyen and
Bui T. Thanh Calculation of the solvation state of
organolithium compounds: Effects of
basis sets and electron correlation
methods . . . . . . . . . . . . . . . . 34--42
Floyd A. Fayton, Jr. and
Ainsley A. Gibson and
John A. W. Harkless Prediction of excited state energies for
molecular nitrogen using quantum Monte
Carlo methods . . . . . . . . . . . . . 43--49
Pedro E. M. Lopes and
Eugene Demchuk and
Alexander D. Mackerell, Jr. Reconstruction of the (011) surface on $
\alpha $-quartz: A semiclassical Ab
initio molecular dynamics study . . . . 50--64
Andrzej Sygula and
Svein Saebò $ \pi $-$ \pi $ Stacking of curved
carbon networks: The corannulene dimer 65--72
Jun Cui and
Keith Battle and
Andrzej Wierzbicki and
Jeffry D. Madura Investigations of structure and dynamics
of water solvation of the type I
antifreeze protein . . . . . . . . . . . 73--80
Ming-Ju Huang and
Zhe Quan and
Yi-Ming Liu Computational modeling of inclusion
complexes of $ \beta $-cyclodextrin with
enantiomers of salsolinol,
$N$-methyl-salsolinol, and
1-benzyl-tetrahydroisoquinoline . . . . 81--90
Adel M. ElSohly and
Gregory S. Tschumper Comparison of polarization consistent
and correlation consistent basis sets
for noncovalent interactions . . . . . . 91--96
Bobby G. Sumpter and
Jingsong Huang and
Vincent Meunier and
Jose M. Romo-Herrera and
Eduardo Cruz-Silva and
Humberto Terrones and
Mauricio Terrones A theoretical and experimental study on
manipulating the structure and
properties of carbon nanotubes using
substitutional dopants . . . . . . . . . 97--118
Tiffani M. Holmes and
Jacek Doskocz and
Terrance Wright and
Glake A. Hill Theoretical study of interactions
between cysteine and perfluoropropanoic
acid in gas and aqueous phase . . . . . 119--123
J. M. Randazzo and
A. L. Frapiccini and
F. D. Colavecchia and
G. Gasaneo Discrete sets of many-body Sturmians . . 125--134
Didier Pinchon and
Philip E. Hoggan Gaussian approximation of exponential
type orbitals based on $B$ functions . . 135--144
Tian-Yi Zhang and
Neng-Wu Zheng and
Dong-Xia Ma Theoretical calculations of transition
probabilities and oscillator strengths
for Ti III and Ti IV . . . . . . . . . . 145--159
Rohoullah Firouzi and
Mansour Zahedi Conclusive evidence on the insensitivity
of additive rules to the combinational
details of exchange and correlation
functional in hybrid DFT methods . . . . 160--170
Navaratnarajah Kuganathan and
Jennifer C. Green $1$D lead iodide crystals encapsulated
within single walled carbon nanotubes 171--175
I. I. Guseinov and
M. Ertürk Use of noninteger n-Slater type orbitals
in combined Hartree--Fock--Roothaan
theory for calculation of isoelectronic
series of atoms Be to Ne . . . . . . . . 176--184
R. K. Singh and
A. K. R. Khan and
V. K. Sahu and
P. P. Singh Comparative QSTR study of a series of
alcohol derivatives against Tetrahymena
pyriformis . . . . . . . . . . . . . . . 185--195
Roman V. Tsyshevsky and
Guzel G. Garifzianova and
Alexander G. Shamov and
Grigorii M. Khrapkovskii Methane elimination from n-pentane . . . 196--201
De-Heng Shi and
Ben-Hai Yu and
Jin-Ping Zhang and
Yu-Fang Liu and
Zheng-He Zhu Investigations on spectroscopic
properties of ND(X\,$^3 \Sigma^-$)
radical using coupled-cluster theory in
combination with the
correlation-consistent quintuple basis
set augmented with diffuse functions . . 202--209
Mark S. Herman and
George A. Hagedorn Does Mòller--Plesset perturbation theory
converge? A look at two-electron systems 210--225
Zhang Guohua and
Zhao Yongfang and
Hao Fengyou and
Zhang Pingxia and
Song Xiudan Theoretical study on structures and
stabilities of N$_4$X (X $=$ O, S, Se,
Te) series . . . . . . . . . . . . . . . 226--235
M. Korek and
S. Kontar and
F. Taher-Mansour and
A. R. Allouche Theoretical electronic structure of the
molecule ScI . . . . . . . . . . . . . . 236--242
Guglielmo Monaco and
Riccardo Zanasi On the analysis of some orbital
contributions to the current density in
circulenes . . . . . . . . . . . . . . . 243--249
Thaciana Malaspina and
Luciano T. Costa and
Eudes E. Fileti Ab initio analysis of monomers and
dimers of trialkylphosphine oxides:
Structural and thermodynamic stability 250--258
O. Quinet and
E. Deumens and
Y. Öhrn Proton collisions with the water dimer
at keV energies . . . . . . . . . . . . 259--265
Yong Yang Theoretical study of the SH\dottedbondO
blue-shifted hydrogen bond . . . . . . . 266--274
Vithaya Ruangpornvisuti A DFT study of transformation of
nitrosothiol isomers and their
decomposition to nitric oxide in gas
phase . . . . . . . . . . . . . . . . . 275--284
C. T. Campos and
F. E. Jorge Basis set convergence of electric
properties in HF and DFT calculations of
nucleic acid bases . . . . . . . . . . . 285--293
Nina Sadlej-Sosnowska Transfer of electron density as a result
of hydrogen bond formation . . . . . . . 294--300
Bagrat A. Shainyan and
Natalia F. Lazareva PO $ \rightarrow $ Si intramolecular
coordination in the derivatives of
1,4-phosphasilacyclohexane 1-oxides . . 301--307
Fu-Quan Bai and
Xin Zhou and
Tao Liu and
Guang-Jin Zhao and
Jian-Po Zhang and
Hong-Xing Zhang Computational studies on the
spectroscopic properties of the
2-pyridylpyrazolate-based platinum(II)
complexes with modified pyrazolate
fragment . . . . . . . . . . . . . . . . 308--319
Gang Yang and
Xiaomin Wu and
Yuangang Zu and
Chengbu Liu and
Yujie Fu and
Lijun Zhou Proton transfer at the carboxylic sites
of amino acids: A single water molecule
catalyzed process . . . . . . . . . . . 320--327
Davut Avci and
Yusuf Atalay Theoretical analysis of vibrational
spectra and scaling-factor of
2-aryl-1,3,4-oxadiazole derivatives . . 328--341
Zhongfeng Jia and
Shengyu Feng and
Enfeng Song and
Wenyan Sun and
Lixiao Cong Theoretical study on the mechanism for
the thermal rearrangement reactions of
2-silylethyl acetate
H$_3$SiCH$_2$CH$_2$OCOCH$_3$ . . . . . . 342--348
Liang Chen and
Can Xu and
Xiaofang Zhang and
Chuan Cheng and
Tao Zhou Size dependent structural and electronic
properties of MgO nanotube clusters . . 349--356
Charles W. Bauschlicher, Jr. Convergence of the binding energy of
oxygen on Cu(100): A cautionary tale for
computational chemists using periodic
bound conditions . . . . . . . . . . . . 357--361
Hongwei Zhou and
Zhiqiang Zhang and
Hon-Yeung Cheung Theoretical study on the reactive sites
and intramolecular interactions in taxol
and its four analogues . . . . . . . . . 362--372
M. B. Hansen and
H. J. A. Jensen and
F. Jensen Modeling enzymatic transition states by
force field methods . . . . . . . . . . 373--383
Alexei M. Frolov and
Vedene H. Smith, Jr. Erratum: Exact finite series for the
few-body auxiliary functions . . . . . . 384--384
S. A. Alexander and
R. L. Coldwell Visualizing molecular wavefunctions
using Monte Carlo methods . . . . . . . 385--400
A. M. Tokmachev and
M. A. Robb Efficient generation of Heisenberg
Hamiltonian matrices for VB calculations
of potential energy surfaces . . . . . . 401--413
Ksenia Shilyaeva and
Nils Elander and
Evgeny Yarevsky The role of resonances in building cross
sections: The Mittag-Leffler expansion
in a two-channel scattering . . . . . . 414--424
Roman F. Nalewajski Chemical bond descriptors from molecular
information channels in orbital
resolution . . . . . . . . . . . . . . . 425--440
Liguo Kong Connection between a few
Jeziorski-Monkhorst ansatz-based methods 441--447
Qingping Long and
Hongbing Ji and
Shushen Lv DFT study on the hydrogen bonds of
phenol--cyclohexanone and
phenol--H$_2$O$_2$ in the
Baeyer--Villiger oxidation . . . . . . . 448--458
Nils Elander and
Sergey B. Levin and
Evgeny Yarevsky Convergence and quantum number
assignment studies of rovibrational
eigenstates in a model of
predissociating NeICl van der Waals
complex . . . . . . . . . . . . . . . . 459--468
Bhaskar Mondal and
Narayan C. Bera and
Abhijit K. Das Stability, spectroscopic constants, and
dissociation of CO$^{2+}$: A theoretical
study . . . . . . . . . . . . . . . . . 469--476
Fernando Mendizabal and
Darwin Burgos and
Claudio Olea-Azar Theoretical study of electronic spectra
of [Pt$_3$ ($ \mu $-CO)$_3$ (CO)$_3$] $
(n = 3 {\rm - -}5)$ complexes . . . . . 477--482
Noureddine Issaoui and
Najeh Rekik and
Brahim Oujia and
Marek J. Wójcik Anharmonic effects on theoretical IR
line shapes of medium strong H(D) bonds 483--499
Boris F. Minaev and
Valentina A. Minaeva and
Yurij V. Evtuhov Quantum-chemical study of the singlet
oxygen emission . . . . . . . . . . . . 500--515
Yumin Li CCSD(T) and MRCI studies on the ground
and excited states of BrOClO and ClOBrO 516--525
Hua Fang and
Shu-Guang Wang and
Xiao-Gang Zhang Density functional study of aurophilic
interaction in Cl(AuPH$_3$) and in its
dimerization . . . . . . . . . . . . . . 526--533
Peter Politzer and
Jane S. Murray and
Pat Lane Computational determination of effects
of electric fields upon ``trigger
linkages'' of prototypical energetic
molecules . . . . . . . . . . . . . . . 534--539
T. Kuchitsu and
J. Okuda and
M. Tachikawa Evaluation of molecular integral of
Cartesian Gaussian type basis function
with complex-valued center coordinates
and exponent via the McMurchie--Davidson
recursion formula, and its application
to electron dynamics . . . . . . . . . . 540--548
Friedrich Grein Ground and low-lying excited C$_{2v}$
states of FeO$_2$ --- A challenge to
computational methods . . . . . . . . . 549--558
Damanjit Kaur and
Rupinder Preet Kaur and
Ruchi Kohli Substituent effect on N H bond
dissociation enthalpies of amines and
amides: A theoretical study . . . . . . 559--568
Sergey I. Bokarev and
Evgeny K. Dolgov and
Vadim A. Bataev and
Igor A. Godunov Molecular parameters of tetraatomic
carbonyls X$_2$CO and XYCO (X, Y $=$ H,
F, Cl) in the ground and lowest excited
electronic states, part 1: A test of ab
initio methods . . . . . . . . . . . . . 569--585
J. Antolín and
J. C. Angulo Complexity analysis of ionization
processes and isoelectronic series . . . 586--593
Renan Borsoi Campos and
Fernando Wypych and
Harley Paiva Martins Filho Theoretical estimates of the IR spectrum
of water intercalated into kaolinite . . 594--604
Qingzhong Li and
Hongjie Zhu and
Xiulin An and
Baoan Gong and
Jianbo Cheng Nonadditivity of methyl group in
single-electron hydrogen bond of methyl
radical-water complex . . . . . . . . . 605--611
Attila Bende and
Ferenc Bogár and
János Ladik A simple model for the band structure
and D.C. conductivity of an infinite
CO\dottedbondHN chain perpendicular to
the protein backbone . . . . . . . . . . 612--617
Asbjòrn Holt and
Gunnar Karlström and
Björn O. Roos The charge capacitance of the chemical
bond: Application to bonds containing
metals . . . . . . . . . . . . . . . . . 618--628
Ali Ebrahimi and
Mostafa Habibi and
Nahid Hesabi Development of eclipsed and staggered
forms in some hydrogen bonded complexes 629--638
Liviu F. Chibotaru and
Arnout Ceulemans Book review . . . . . . . . . . . . . . 639--640
Jianfu Chen and
Shoujun Xu and
Heping Zhang Hosoya polynomials of TUC$_4$C$_8$ (R)
nanotubes . . . . . . . . . . . . . . . 641--649
Biplab Sarkar and
Satrajit Adhikari A rigorous approach to the formulation
of extended Born--Oppenheimer equation
for a three-state system . . . . . . . . 650--667
Gui-Xiao Jia and
Jun-Qian Li and
Lin-Gang Chen and
Yi Li and
Kai-Ning Ding and
Yong-Fan Zhang A reasonable criterion of reactivities
at the defective region of single-walled
carbon nanotubes . . . . . . . . . . . . 668--678
Jinsheng Zhang and
Wei Shen and
Ruiqiu Liu and
Youqing Yu and
Hailing Wu and
Ming Li DFT study on Ru$^{II}$-catalyzed
cyclization of terminal alkynals to
cycloalkenes . . . . . . . . . . . . . . 679--687
H. E. Montgomery, Jr. and
K. D. Sen Electron density and its derivatives at
the nucleus for spherically confined
hydrogen atom . . . . . . . . . . . . . 688--692
Yuqi Ding and
Peng Gao and
Lichao Qin and
Qiwen Teng Investigation on stabilities and
spectroscopy of C$_{80}$O$_2$ based on
C$_{80}$ (D$_{5d}$) using density
functional theory . . . . . . . . . . . 693--700
Shi-Hai Dong A new quantization rule to the energy
spectra for modified hyperbolic-type
potentials . . . . . . . . . . . . . . . 701--707
Linus Boman and
Henrik Koch Coupled cluster response theory in
parameter subspaces . . . . . . . . . . 708--716
Francisco M. Fernández Rayleigh--Ritz variation method and
connected-moments polynomial approach 717--719
Hong Zhang and
Lian-Jun Xu and
Fu-Chun Zhang and
Xin-Lu Cheng and
Guang-Wen An First principles study on the structure
and electronic properties of
2-nitrimino-1-nitroimidazolidine . . . . 720--725
Payam Nasertayoob and
Shant Shahbazian Revisiting the foundations of the
quantum theory of atoms in molecules:
Toward a rigorous definition of
topological atoms . . . . . . . . . . . 726--732
Mihai V. Putz Electronegativity: Quantum observable 733--738
João B. L. Martins and
Jussara A. Durães and
Maria J. A. Sales and
Alessandra F. A. Vilela and
Geraldo Magela e Silva and
Ricardo Gargano Theoretical investigation of carotenoid
ultraviolet spectra . . . . . . . . . . 739--745
Yan-Ke Jiang and
Jian-Wei Zou and
Yu-Qian Wu and
Na Zhang and
Qing-Sen Yu and
Yong-Jun Jiang Molecular dynamics simulation on HP1
protein binding by histone H3 tail
methylation and phosphorylation . . . . 746--755
Jiaye Li and
Jinping Wu and
Chenggang Zhou and
Bo Han and
Xinjian Lei and
Roy Gordon and
Hansong Cheng On the relative stability of cobalt- and
nickel-based amidinate complexes against
$ \beta $-migration . . . . . . . . . . 756--763
R. Shankar and
K. Senthilkumar and
P. Kolandaivel Calculation of ionization potential and
chemical hardness: A comparative study
of different methods . . . . . . . . . . 764--771
Pablo A. Denis Theoretical investigation of the
stability, electronic and magnetic
properties of thiolated single-wall
carbon nanotubes . . . . . . . . . . . . 772--781
Yun Li and
Hongqi Ai and
Zhongnan Qi and
Wei He and
Liang Zhang Stability analysis of the neutral noble
gas molecules FNgX and their anions
FNgX$^-$ (Ng $=$ He, Ar, Kr; X $=$ O, S) 782--789
Eugenio Ley-Koo and
Araceli Góngora Common generating function for
three-dimensional hydrogen atom complete
wave functions . . . . . . . . . . . . . 790--800
Jing-Lin Pang and
Hong-Bin Xie and
Shao-Wen Zhang and
Yi-Hong Ding and
Ao-Qing Tang Theoretical study on reaction mechanism
of isocyanate radical NCO with ethene 801--810
Ke Peng and
Wen Yang and
Weiqun Zhou Theoretical study on interactions
between thiourea S-monoxide and water 811--818
Cangzhi Jia and
Tian Liu and
Xiangde Zhang and
Shijun Yan Protein secondary structure class
assignment on the basis of a new graphic
representation . . . . . . . . . . . . . 819--825
Adriana Bakalova and
Hristo Varbanov and
Stancho Stanchev and
Darvin Ivanov and
Frank Jensen DFT study of the structure and spectral
behavior of new pt(II) complexes with
5-methyl-5(4-pyridyl)hydantoin . . . . . 826--836
Michael Springborg and
Yi Dong Elemental chains . . . . . . . . . . . . 837--848
Maria Matos and
Joice Terra and
D. E. Ellis Semiempirical electronic structure
calculation on Ca and Pb apatites . . . 849--860
Zhen-Yi Jiang and
Yu-Qing Hou and
Kuo-Hsing Lee and
San-Yan Chu Structure and stability of high-spin
Au$_n$ $ (n = 2 {\rm - -}8)$ clusters 861--869
Xiulin An and
Qingzhong Li Strong effect of methyl group on the
strength of ionic hydrogen bond between
C$_2$H$_2$ and H$_3$O$^+$ . . . . . . . 870--875
Daniela Dogaru and
Stefan Motiu and
Valentin Gogonea Inactivation of [Fe Fe]-hydrogenase by
O$_2$. Thermodynamics and frontier
molecular orbitals analyses . . . . . . 876--889
Smriti Sharma and
Uddhavesh B. Sonavane and
Rajendra R. Joshi Quantum chemical studies of peptide
nucleic acid monomers and role of
cyclohexyl modification on backbone
flexibility . . . . . . . . . . . . . . 890--896
M. A. R. Patoary and
M. Alfaz Uddin and
A. K. F. Haque and
M. Shahjahan and
A. K. Basak and
M. R. Talukder and
B. C. Saha Empirical model for the electron impact
K-shell ionization cross section of
atoms . . . . . . . . . . . . . . . . . 897--906
Zhong-Jun Zhou and
Hui-Ling Liu and
Jian-Kang Yu and
Guang-Tao Yu and
Xu-Ri Huang Bonding and correlation analysis of
various Si$_2$CO isomers on the
potential energy surface . . . . . . . . 907--919
Guiqiu Zhang and
Aixia Yin and
Dezhan Chen Chiral discrimination in hydrogen-bonded
complexes of 2-methylol oxirane with
hydrogen peroxide . . . . . . . . . . . 920--930
Hakan Ciftci and
Richard L. Hall and
Nasser Saad Study of a confined hydrogen-like atom
by the asymptotic iteration method . . . 931--937
M. Korek and
O. Fawwaz Theoretical calculation of the
electronic states with spin-orbit
effects of the molecule NaRb . . . . . . 938--947
Zanbo Liu and
Bo Liao and
Wen Zhu and
Guohua Huang A 2D graphical representation of DNA
sequence based on dual nucleotides and
its application . . . . . . . . . . . . 948--958
Eric R. Scerri The dual sense of the term ``element,''
attempts to derive the Madelung rule,
and the optimal form of the periodic
table, if any . . . . . . . . . . . . . 959--971
Xiao-Li Yuan and
Xin-Lu Cheng and
Xin-Fang Su Effect of ring annelation on cations [M
= H$^+$, Li$^+$, Na$^+$, K$^+$,
Be$^{2+}$, Mg$^{2+}$, and
Ca$^{2+}$]\ldotsbenzene interaction: A
density functional theory investigation 972--981
Chad Junkermeier and
Mark Transtrum and
Manuel Berrondo An analytic iterative approach to
solving the time-independent Schrödinger
equation . . . . . . . . . . . . . . . . 982--998
Si Yan Liao and
Li Qian and
Ti Fang Miao and
Hai Liang Lu and
Kang Cheng Zheng Theoretical studies on QSAR and
mechanism of 2-indolinone derivatives as
tubulin inhibitors . . . . . . . . . . . 999--1008
Min-Hsien Liu and
Ken-Fa Cheng and
Cheng Chen and
Yaw-Sun Hong Computational study of TNT synthesis in
solvated nitration reaction systems . . 1009--1023
Claudio Amovilli and
Norman H. March Inequivalent electron densities derived
from an approximate correlated
ground-state wave function using the
Hiller--Sucher--Feinberg identity:
Comparisons with quantum Monte Carlo
densities for He and Ne atoms . . . . . 1024--1030
Nelly González-Rivas and
Andrés Cedillo Theoretical estimation of the electron
affinity of enolate radicals . . . . . . 1031--1035
Jing Zhao and
Ming-Sheng Tang and
Dong-Hui Wei and
Chu-Feng Zhao and
Wen-Jing Zhang and
Hong-Ming Wang Gas-phase pyrolysis mechanisms of
3-anilino-1-propanol: Density functional
theory study . . . . . . . . . . . . . . 1036--1044
S. Olszewski and
T. Roli\'nnski Dupré--Blundell model for the Landau
diamagnetism applied to electrons
gyrating in a crystalline solid . . . . 1045--1057
Rita Kakkar and
Sheza Zaidi and
Rajni Grover The Curtius rearrangement of some
organic azides: A DFT mechanistic study 1058--1069
Rouhollah Gheisari Resonance energies and fusion rates of
mass-nonsymmetric dt$ \mu $* molecule 1070--1073
Wen-Zuo Li and
Jian-Bo Cheng and
Qing-Zhong Li and
Bao-An Gong and
Jia-Zhong Sun Theoretical study on HBC$^-$ and HCB$^-$
anions using multiconfiguration
second-order perturbation theory . . . . 1074--1079
Elizabeth Florez and
Patricio Fuentealba A theoretical study of alkali metal
atomic clusters: From Li$_n$ to Cs$_n$ $
(n = 2 {\rm - -}8)$ . . . . . . . . . . 1080--1093
W. S. Abdel Halim and
A. S. Shalabi and
K. A. Soliman Transition metal atoms on oxide supports
density functional calculations . . . . 1094--1102
Bhagwat Kharat and
S. B. Deshmukh and
Ajay Chaudhari 4d transition metal monoxides,
monocarbides, monoborides, mononitrides,
and monofluorides: A quantum chemical
study . . . . . . . . . . . . . . . . . 1103--1115
Jinglai Zhang and
Yonghong Li and
Junfeng Li and
Xing Chen and
Zexing Cao Theoretical studies on structures and
electronic spectra of linear carbon
chains C$_{2n}$H$^+$ $ (n = 1 {\rm -
-}5)$ . . . . . . . . . . . . . . . . . 1116--1126
Qingzhong Li and
Jianbo Cheng and
Wenzuo Li and
Baoan Gong and
Jiazhong Sun Comparative study on the nonadditivity
of methyl group in lithium bonding and
hydrogen bonding . . . . . . . . . . . . 1127--1134
Yanke Jiang and
Jianwei Zou and
Min Zeng and
Na Zhang and
Qingsen Yu Dynamics simulation on the flexibility
and backbone motions of HP1 chromodomain
bound to free and lysine 9-methylated
histone H3 tails . . . . . . . . . . . . 1135--1147
Aixiao Li and
François Maurel and
Michel Delamar and
Baoshan Wang ONIOM study of the nonbonding
interaction of the 2PU inhibitor with
the CDK2 and CDK4 cyclin-dependant
kinases . . . . . . . . . . . . . . . . 1148--1157
Alexander V. Mitin and
Kenneth M. Merz, Jr. Erratum: An improved 6-31G* basis set
for atoms Ga through Kr . . . . . . . . 1158--1158
De-Heng Shi and
Jin-Ping Zhang and
Yu-Fang Liu and
Jin-Feng Sun and
Zun-Lue Zhu Theoretical investigations on the SH$^+$
(X\,$^3 \Sigma^-$) ion using
coupled-cluster theory in combination
with the correlation-consistent
quintuple basis set augmented with
diffuse functions . . . . . . . . . . . 1159--1166
Min Zhang and
Ze-Sheng Li and
Yan Li and
Jia Liu and
Jia-Zhong Sun Theoretical study on the spectroscopic
properties and electronic structures of
heteroleptic phosphorescent Ir(III)
complexes . . . . . . . . . . . . . . . 1167--1176
S. Ghosh and
S. P. Bhattacharyya Quantum dynamics of a discontinuously
kicked charged particle in harmonic,
symmetric double, or triple wells . . . 1177--1188
Priscilla M. Arruda and
A. Canal Neto and
F. E. Jorge Some considerations about Gaussian basis
sets for electric property calculations 1189--1199
Mojmír Kývala Calculation of transition matrix
elements by nonsingular orbital
transformations . . . . . . . . . . . . 1200--1227
H. Fakhri and
A. Dehghani and
B. Mojaveri Approach of the associated Laguerre
functions to the $ {\rm su}(1, 1) $
coherent states for some quantum
solvable models . . . . . . . . . . . . 1228--1236
Petr \vCársky Density fitting for derivatives of
Coulomb integrals in ab initio
calculations using mixed Gaussian and
plane-wave basis . . . . . . . . . . . . 1237--1242
V. K. Sahu and
A. K. R. Khan and
R. K. Singh and
P. P. Singh Drug--receptor interaction-based
quantitative structure--activity
relationship of
tetrahydroimidazodiazepinone . . . . . . 1243--1254
Asbjòrn Holt and
Gunnar Karlström Improvement of the NEMO potential by
inclusion of intramolecular polarization 1255--1266
G. Campoy and
N. Aquino Accurate solutions for the spiked
oscillators . . . . . . . . . . . . . . 1267--1273
A. Ebrahimi and
S. M. Habibi and
R. S. Neyband Substituent effect on intramolecular
hydrogen bonding in
2-hydroxybenzaldehyde . . . . . . . . . 1274--1282
Xiao-Jun Li and
Chun-Ping Li and
Ju-Cai Yang and
Abraham F. Jalbout The structures, thermochemistry, and
electron affinities of hydrogenated
silicon clusters Si$_6$H$_n$ /Si$_6$H $
(n = 3 {\rm - -}14)$ . . . . . . . . . . 1283--1301
Govind Mallick and
Shashi P. Karna and
Haiying He and
Ravindra Pandey Length-dependence of electron transfer
coupling matrix in polyene wires: Ab
initio molecular orbital theory study 1302--1310
Jian-Fen Fan and
Chun-Hong Yang and
Liang-Jun He DFT study on the role of methanol
solvent in Morita--Baylis--Hillman
reaction . . . . . . . . . . . . . . . . 1311--1321
Kenneth W. Bullins and
Thomas T. S. Huang and
Scott J. Kirkby Theoretical investigation of the
formation of the tropylium ion from the
toluene radical cation . . . . . . . . . 1322--1327
Vladimir Pomogaev and
Feng Long Gu and
Anna Pomogaeva and
Yuriko Aoki Elongation method for calculating
excited states of aromatic molecules
embedded in polymers . . . . . . . . . . 1328--1340
Dongling Wu and
Dianzeng Jia and
Lang Liu and
Anjie Liu Conformation and coordination of
1-phenyl-3-methyl-4-benzal-5-pyrazolone
thiosemicarbazone: A density functional
study . . . . . . . . . . . . . . . . . 1341--1347
Zhen-Yi Jiang and
Yu-Qin Hou and
Kuo-Hsing Lee and
San-Yan Chu Density functional study of structural
and electronic properties of
maximum-spin $^{n + 1}$ Au$_{n - 1}$ Ag
clusters . . . . . . . . . . . . . . . . 1348--1356
Luis Padilla-Campos Theoretical investigation of the
adsorption of oxygen on small bimetallic
Li$_m$Cu$_n$ $ (m, n \leq 4)$ clusters 1357--1367
Ke Peng and
Lijun Jin and
Weiqun Zhou and
Wen Yang and
Min Li The investigation on the relative
stability of different clusters of
thiourea dioxide in water using gas
phase quantum chemical calculations . . 1368--1375
Arup Banerjee and
Aparna Chakrabarti and
Tapan K. Ghanty Time-dependent density functional theory
calculation of van der Waals coefficient
of potassium clusters . . . . . . . . . 1376--1384
Y. H. Zhang and
J. Meng and
X. Q. Zhang and
Hui Li and
C. A. Taft Pressure effects on the structural,
electronic, and optical properties of
Si$_n$ @SWCNTs . . . . . . . . . . . . . 1385--1395
Qingzhong Li and
Xilin Wang and
Jianbo Cheng and
Wenzuo Li and
Baoan Gong and
Jiazhong Sun Theoretical study on the interlay of
hydrogen bonds in the trimers involving
HCN and water . . . . . . . . . . . . . 1396--1402
Xiao-Hong Li and
Zheng-Xin Tang and
Xiang-Dong Yang PCM study of the solvent and substituent
effects on bond dissociation energies of
the C NO bond . . . . . . . . . . . . . 1403--1409
Haitao Sun and
Ke Tang and
Yanmin Li and
Chunfang Su and
Zhengyu Zhou and
Zhizhong Wang Density functional theory study on the
ionization potentials and electron
affinities of thymine--formamide
complexes . . . . . . . . . . . . . . . 1410--1417
Lu-Yi Zou and
Ai-Min Ren and
Ji-Kang Feng and
Xue-Qin Ran and
Yan-Ling Liu and
Chia-Chung Sun Structural, electronic, and optical
properties of phenol-pyridyl boron
complexes for light-emitting diodes . . 1419--1429
H. Hogreve The $ \delta $ point interaction
two-center system . . . . . . . . . . . 1430--1441
A. K. F. Haque and
M. S. I. Sarker and
M. A. R. Patoary and
M. Shahjahan and
M. Ismail Hossain and
M. Alfaz Uddin and
A. K. Basak and
B. C. Saha Modified version of revised Deutsch--Märk
model for electron impact K-shell
ionization cross-sections of atoms at
relativistic energies . . . . . . . . . 1442--1450
Simon Eckard and
Thomas E. Exner Improvements in the generalized hybrid
orbital method . . . . . . . . . . . . . 1451--1463
Axel Schulze-Halberg and
E. Zamora-Gallardo and
J. J. Peña Arbitrary-order Darboux transformations
for position-dependent mass Schrödinger
equations with noncentral potential . . 1464--1471
Aixia Yin and
Guiqiu Zhang and
Dezhan Chen Chiral discrimination in hydrogen-bonded
complexes of butan-2-ol (m-form) and
hydrogen peroxide . . . . . . . . . . . 1472--1480
A. F. Jalbout and
M. Ali Naseri and
M. Fazli and
H. Raissi and
M. Rezaei and
A. Nowroozi and
A. de Leon Molecular structure and vibrational
assignment of $ \alpha $-chloro
acetylacetone: A density functional
theory study . . . . . . . . . . . . . . 1481--1496
H. Raissi and
A. F. Jalbout and
M. Fazli and
M. Yoosefian and
H. Ghiassi and
Z. Wang and
A. de Leon Intramolecular hydrogen bonding in
derivatives of 3-amino-propenethial . . 1497--1504
A. Nowroozi and
A. F. Jalbout and
H. Roohi and
E. Khalilinia and
M. Sadeghi and
A. de Leon and
H. Raissi Hydrogen bonding in acetylacetaldehyde:
Theoretical insights from the theory of
atoms in molecules . . . . . . . . . . . 1505--1514
Shabaan A. K. Elroby The effect of donor atoms on the
complexation of alkali cations with
spherands: A density functional
investigation . . . . . . . . . . . . . 1515--1521
Gui Xiang Wang and
Xue Dong Gong and
He Ming Xiao Theoretical investigation on density,
detonation properties, and pyrolysis
mechanism of nitro derivatives of
benzene and aminobenzenes . . . . . . . 1522--1530
Sòren Barsberg Evaluation of recent scaling free
methods to predict phenol and phenoxyl
radical vibrational
properties---Guidelines for more complex
models of lignin or protein moieties . . 1531--1546
Hong Zhang and
Frankie Cheung and
Feng Zhao and
Xin-Lu Cheng Band gaps and the possible effect on
impact sensitivity for some nitro
aromatic explosive materials . . . . . . 1547--1552
Guochun Yang and
Zhongmin Su Theoretical study on the second-order
nonlinear optical properties of
nonconjugated D-$ \pi $-A chromophores 1553--1559
Yan-Ling Si and
Wei-Lin Chen and
En-Bo Wang Theoretical studies on redox properties,
protonation sites, and electronic
spectrum of a new type of
polyoxometalate
[Ti$_{12}$Nb$_6$O$_{44}$]$^{10-}$ by DFT 1560--1565
Wei Tian and
Wenliang Wang and
Yue Zhang and
Weina Wang Direct dynamics study on the mechanism
and the kinetics of the reaction of
CH$_3$NH$_2$ with OH . . . . . . . . . . 1566--1575
Arvids Stashans and
Frank Maldonado Quantum chemical investigation of
lanthanum doping effects in tetragonal
and rhombohedral PZT materials . . . . . 1576--1583
Yoichi Yamaguchi Theoretical study of two-dimensionally
fused zinc porphyrins: DFT calculations 1584--1597
Ling Qiu and
Jianguo Lin and
Xuehai Ju and
Min Yang and
Shineng Luo and
Guoxian Cao Periodic DFT investigation on the
structure and properties of TNAD crystal 1598--1608
H. Raissi and
A. F. Jalbout and
H. Farsi and
B. Abbasi and
A. de Leon and
S. Moghiminia Intramolecular hydrogen bonding in
3-imino-propenylamine: Theoretical
investigations . . . . . . . . . . . . . 1609--1616
Hassan Safouhi and
Ernst J. Weniger Introduction . . . . . . . . . . . . . . 1617--1617
Min-Hsien Liu and
Ken-Fa Cheng and
Cheng Chen and
Yaw-Sun Hong A guiding simulation research on
developing promising energetic materials 1618--1625
L. Skála and
V. Kapsa Heisenberg uncertainty relations can be
replaced by stronger ones . . . . . . . 1626--1630
C. Brezinski and
M. Redivo-Zaglia A review of vector convergence
acceleration methods, with applications
to linear algebra problems . . . . . . . 1631--1639
Michael P. Barnett Chemical calculations and chemicals that
might calculate . . . . . . . . . . . . 1640--1657
P. R. Graves-Morris A review of two algorithms for
acceleration of convergence of a
sequence of vectors . . . . . . . . . . 1658--1665
Alexander E. Kobryn and
Kengo Ichiki and
Andriy Kovalenko Thermodynamic dependences of slip length
for nanofluidic flows over crystalline
surfaces: Predictions of molecular
theory of solvation . . . . . . . . . . 1666--1671
Sergey Gusarov and
Tatiana A. Fedorova and
Yuri Yu. Dmitriev and
Andriy Kovalenko On variational estimates for
exchange-correlation interaction
obtained within super-CI approach to
MCSCF approximation . . . . . . . . . . 1672--1675
Mykhaylo Krykunov and
Tom Ziegler and
Erik van Lenthe Hybrid density functional calculations
of nuclear magnetic shieldings using
Slater-type orbitals and the
zeroth-order regular approximation . . . 1676--1683
Marcel Nooijen and
Debajyoti Upadhyay On a manifestly covariant classical
mechanics or ruminations on ``The
Computable Universe'' and the role of
mathematical physics in solving the
natural resource problems of the future 1684--1698
Rogelio Cuevas-Saavedra and
Paul W. Ayers Coordinate scaling of the kinetic energy
in pair density functional theory: A
Legendre transform approach . . . . . . 1699--1705
Ernst Joachim Weniger The strange history of B functions or
how theoretical chemists and
mathematicians do (not) interact . . . . 1706--1716
A. V. Glushkov and
S. V. Malinovskaya and
O. Yu. Khetselius and
A. V. Loboda and
D. E. Sukharev and
L. Lovett Green's function method in quantum
chemistry: New numerical algorithm for
the Dirac equation with complex energy
and Fermi-model nuclear potential . . . 1717--1727
Frank E. Harris and
J. G. Fripiat Methods for incomplete Bessel function
evaluation . . . . . . . . . . . . . . . 1728--1740
Richard Mikael Slevinsky and
Hassan Safouhi The S and G transformations for
computing three-center nuclear
attraction integrals . . . . . . . . . . 1741--1747
Ronald Cools and
Daan Huybrechs and
Dirk Nuyens Recent topics in numerical integration 1748--1755
Xiangzhu Li and
Josef Paldus Symmetry breaking in spin-restricted,
open-shell Hartree--Fock wave functions 1756--1765
Anonymous Kimihiko Hirao . . . . . . . . . . . . . 1767--1769
Anonymous Kimihiko Hirao: List of publications . . 1770--1789
Soumen Saha and
Ram Kinkar Roy and
Paul W. Ayers Are the Hirshfeld and Mulliken
population analysis schemes consistent
with chemical intuition? . . . . . . . . 1790--1806
Peter B. Karadakov and
David L. Cooper and
Andreas Uhe Modern valence bond description of the
electronic mechanism of a [1,3]
sigmatropic rearrangement linking
bicyclo[3.2.0]hept-2-ene and
bicyclo[2.2.1]hept-2-ene (norbornene) 1807--1811
E. Pahl and
F. Calvo and
P. Schwerdtfeger The importance of accurate interaction
potentials in the melting of argon
nanoclusters . . . . . . . . . . . . . . 1812--1819
Han Myoung Lee and
David J. Anick and
Kwang S. Kim Structures of tri-, tetra-, and
hexahydrated hydride anion clusters . . 1820--1826
K. Mishima and
K. Yamashita Decoherence of intramolecular
vibrational entanglement in polyatomic
molecules . . . . . . . . . . . . . . . 1827--1833
Tomomi Shimazaki and
Koichi Yamashita A theoretical study of molecular
conduction. V. NEGF-based MP2 approach 1834--1840
Guishan Zheng and
Marcus Lundberg and
Jacek Jakowski and
Thom Vreven and
Michael J. Frisch and
Keiji Morokuma Implementation and benchmark tests of
the DFTB method and its application in
the ONIOM method . . . . . . . . . . . . 1841--1854
Yuriy G. Khait and
Wanyi Jiang and
Mark R. Hoffmann Third-order generalized Van Vleck
perturbation theory variant of
multireference perturbation theory for
electron correlation . . . . . . . . . . 1855--1873
Yuko Wasada-Tsutsui and
Yoshihiro Watanabe and
Hiroshi Tatewaki Electronic structures of lanthanide
monofluorides in the ground state:
Frozen-core Dirac--Fock--Roothaan
calculations . . . . . . . . . . . . . . 1874--1885
Marcin Du\lak and
Jakub W. Kami\'nski and
Tomasz A. Weso\lowski Linearized orbital-free embedding
potential in self-consistent
calculations . . . . . . . . . . . . . . 1886--1897
Hiroko Moriyama and
Hiroshi Tatewaki and
Yoshihiro Watanabe and
Haruyuki Nakano Molecular spinors suitable for
four-component relativistic correlation
calculations: Studies of LaF$^+$ and LaF
using multiconfigurational
quasi-degenerate perturbation theory . . 1898--1904
Yoshinobu Akinaga and
Seiichiro Ten-No Intramolecular charge-transfer
excitation energies from range-separated
hybrid functionals using the Yukawa
potential . . . . . . . . . . . . . . . 1905--1914
Jia Deng and
Andrew T. B. Gilbert and
Peter M. W. Gill Rydberg states of the helium atom . . . 1915--1919
Juan A. Santana and
Yasuyuki Ishikawa Effective collision strengths for
electron-impact excitation of
transitions within the ground 1 s$^2$ 2
s$^2$ 2 p$^4$ manifold of O-like
Fe$^{18+}$ . . . . . . . . . . . . . . . 1920--1927
Olaseni Sode and
Murat Keçeli and
So Hirata and
Kiyoshi Yagi Coupled-cluster and many-body
perturbation study of energies,
structures, and phonon dispersions of
solid hydrogen fluoride . . . . . . . . 1928--1939
Tetsuya Sakata and
Yukio Kawashima and
Haruyuki Nakano Low-lying excited states of
7-aminocoumarin derivatives: A
theoretical study . . . . . . . . . . . 1940--1949
Paola Gori-Giorgi and
Andreas Savin Range separation combined with the
Overhauser model: Application to the
H$_2$ molecule along the dissociation
curve . . . . . . . . . . . . . . . . . 1950--1961
Ajitha Devarajan and
Alexander Gaenko and
Roland Lindh and
Per-Åke Malmqvist Role of electronic curve crossing of
benzene S$_1$ state in the
photodissociation of aryl halides,
effect of fluorination: RASSI-SO
MS-CASPT2 study . . . . . . . . . . . . 1962--1974
Dong-Ki Lee and
Gwang-Hi Jeung and
Yoon Sup Lee Two component calculations of Pt$_2$
with relativistic effective core
potential including spin-orbit operator 1975--1983
Yoong-Kee Choe and
Eiji Tsuchida and
Tamio Ikeshoji Vibrational analysis of aqueous sulfuric
acid: A computational study . . . . . . 1984--1990
Ana Belén Muñoz-García and
Eduardo Anglada and
Luis Seijo First-principles study of the structure
and the electronic structure of yttrium
aluminum garnet Y$_3$Al$_5$O$_{12}$ . . 1991--1998
Edyta Ma\lolepsza and
Yuan-Pern Lee and
Henryk A. Witek and
Stephan Irle and
Chun-Fu Lin and
Horng-Ming Hsieh Comparison of geometric, electronic, and
vibrational properties for all
pentagon/hexagon-bearing isomers of
fullerenes C$_{38}$, C$_{40}$, and
C$_{42}$ . . . . . . . . . . . . . . . . 1999--2011
Jong-Won Song and
Mark A. Watson and
Hideo Sekino and
Kimihiko Hirao The effect of silyl and phenyl
functional group end caps on the
nonlinear optical properties of
polyynes: A long-range corrected density
functional theory study . . . . . . . . 2012--2022
Thomas M. Henderson and
Benjamin G. Janesko and
Gustavo E. Scuseria and
Andreas Savin Locally range-separated hybrids as
linear combinations of range-separated
local hybrids . . . . . . . . . . . . . 2023--2032
Toshihiko Sawada and
Dmitri G. Fedorov and
Kazuo Kitaura Structural and interaction analysis of
helical heparin oligosaccharides with
the fragment molecular orbital method 2033--2045
Hiroshi Fujisaki and
Kiyoshi Yagi and
John E. Straub and
Gerhard Stock Quantum and classical vibrational
relaxation dynamics of
$N$-methylacetamide on ab initio
potential energy surfaces . . . . . . . 2047--2057
Takayuki Tsukamoto and
Hajime Wakabayashi and
Yasuo Sengoku and
Noriyuki Kurita Charge conducting properties of hydrated
DNA duplex between Au electrodes
obtained by molecular simulations and
Green's function theory . . . . . . . . 2058--2067
Tanya K. Todorova and
Ivan Infante and
Laura Gagliardi and
John M. Dyke The chemiionization reactions Ce + O and
Ce + O$_2$: Assignment of the observed
chemielectron bands . . . . . . . . . . 2068--2079
Kiyoshi Yagi and
Daichi Watanabe Infrared spectra of water molecule
encapsulated inside fullerene studied by
instantaneous vibrational analysis . . . 2080--2090
Radovan Bast and
Hans Jòrgen Aa. Jensen and
Trond Saue Relativistic adiabatic time-dependent
density functional theory using hybrid
functionals and noncollinear spin
magnetization . . . . . . . . . . . . . 2091--2112
Peter Pulay and
Tomasz Janowski Efficient calculation of the energy of a
molecule in an arbitrary electric field 2113--2120
Michio Katouda and
Shigeru Nagase Efficient parallel algorithm of
second-order Mòller--Plesset perturbation
theory with resolution-of-identity
approximation (RI-MP2) . . . . . . . . . 2121--2130
Kazuo Takatsuka Toward non-Born--Oppenheimer quantum
chemistry . . . . . . . . . . . . . . . 2131--2142
Sascha T. Ishikawa and
Takahito Nakajima The reaction of N$_2$O$_5$ with
H$_3$O$^+$: A first-principles direct
molecular dynamics study of
acid-catalyzed reactive uptake of
N$_2$O$_5$ . . . . . . . . . . . . . . . 2143--2148
Daoling Peng and
Jianyi Ma and
Wenjian Liu On the construction of Kramers paired
double group symmetry functions . . . . 2149--2167
Toru Matsui and
Takeshi Sato and
Yasuteru Shigeta Sequence dependent proton-transfer
reaction in stacked GC pair I: The
possibility of proton-transfer reactions 2168--2177
Takeshi Yanai and
Yuki Kurashige and
Debashree Ghosh and
Garnet Kin-Lic Chan Accelerating convergence in iterative
solution for large-scale complete active
space self-consistent-field calculations 2178--2190
Lalitha Ravichandran and
Nayana Vaval and
Sourav Pal Magnetizability of doublet radicals
using Fock space multi-reference coupled
cluster method . . . . . . . . . . . . . 2191--2198
Arthit Vongachariya and
Sutheera Tantiwattanakul and
Vudhichai Parasuk Accurate torsional potentials for
monohalo and fluorohalo keto-enolate
compounds . . . . . . . . . . . . . . . 2199--2207
Hiroaki Wasada and
Yuko Wasada-Tsutsui and
Tomohiro Hashimoto and
Shigenobu Funahashi Theoretical study of
acetonitrile-exchange reactions on
hexasolvated divalent cations in the
first transition series elements . . . . 2208--2226
Masato Kobayashi and
Hiromi Nakai Dual-level hierarchical scheme for
linear-scaling divide-and-conquer
correlation theory . . . . . . . . . . . 2227--2237
K. V. Jovan Jose and
Shridhar R. Gadre Ab initio study on (CO$_2$)$_n$ clusters
via electrostatics- and molecular
tailoring-based algorithm . . . . . . . 2238--2247
Hiroshi Nakatsuji and
Hiroyuki Nakashima How does the free complement wave
function become accurate and exact
finally for the hydrogen atom starting
from the Slater and Gaussian initial
functions and for the helium atom on the
cusp conditions? . . . . . . . . . . . . 2248--2262
Biswarup Pathak and
D. Majumdar and
Jerzy Leszczynski Theoretical investigations of the
structure and bonding of several
transition metal complexes to probe
their carbon monoxide releasing
properties . . . . . . . . . . . . . . . 2263--2272
Bing Xu and
Qian-Shu Li and
Yaoming Xie and
R. Bruce King and
Henry F. Schaefer III The interplay between metal--metal
bonds, four-electron donor carbonyl
groups, and five-electron donor nitrosyl
groups in highly unsaturated binuclear
rhenium carbonyl nitrosyls . . . . . . . 2273--2285
Timm Lankau and
Chin-Hui Yu The NHN$^+$ hydrogen bridge between
4,5-dihydro-1 H-imidazole and various
amines . . . . . . . . . . . . . . . . . 2286--2296
Yukiko Sakimoto and
Kimihiko Hirao and
Djamaladdin G. Musaev Theoretical insights into the thiol
reductase activity of ebtellur . . . . . 2297--2307
Daisuke Kina and
Pooja Arora and
Akira Nakayama and
Takeshi Noro and
Mark S. Gordon and
Tetsuya Taketsugu Ab initio QM/MM excited-state molecular
dynamics study of coumarin 151 in water
solution . . . . . . . . . . . . . . . . 2308--2318
Yoshihide Nakao and
Ken Saito and
Shigeyoshi Sakaki Theoretical investigation of $ \mu
$-O-bridged dinuclear Re complexes:
Electronic structure, bonding nature,
and absorption spectra . . . . . . . . . 2319--2327
György Lendvay and
Péter R. Surján and
Péter G. Szalay Preface . . . . . . . . . . . . . . . . 2329--2330
Anonymous Istvan Mayer: List of publications . . . 2331--2339
J. G. Ángyán Electron localization and the second
moment of the exchange hole . . . . . . 2340--2347
Itamar Borges, Jr. and
Adélia J. A. Aquino and
Mario Barbatti and
Hans Lischka The electronically excited states of RDX
(hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations 2348--2355
Ramon Carbó-Dorca and
Ana Gallegos Expectation value averages of size
consistent Hermitian operators and the
definition of Fukui functions . . . . . 2356--2364
Ivan \vCernu\vsák and
Monika Aranyosiová and
Ol'Ga Vollárová and
Du\vsan Veli\vc and
Ol'Ga Kirdajová and
Ján Benko Interaction of monovalent cations with
acetonitrile . . . . . . . . . . . . . . 2365--2372
P. K. Chattaraj and
S. Giri Multi-decker sandwich complexes using
Be$_3^{2-}$ and Mg$_3^{2-}$ dianions . . 2373--2382
David L. Cooper and
Robert Ponec Anatomy of bond formation: Insights from
the analysis of domain-averaged Fermi
holes in momentum space . . . . . . . . 2383--2392
Gábor Czakó and
Balázs Nagy and
Gyula Tasi and
Árpád Somogyi and
Ján \vSimunek and
Jozef Noga and
Bastiaan J. Braams and
Joel M. Bowman and
Attila G. Császár Proton affinity and enthalpy of
formation of formaldehyde . . . . . . . 2393--2409
Paola Gori-Giorgi and
Andreas Savin Study of the discontinuity of the
exchange-correlation potential in an
exactly soluble case . . . . . . . . . . 2410--2415
Andrea Hamza and
András Stirling and
Tibor András Rokob and
Imre Pápai Mechanism of hydrogen activation by
frustrated Lewis pairs: A molecular
orbital approach . . . . . . . . . . . . 2416--2425
R. W. A. Havenith and
J. H. van Lenthe Delocalization in valence
bond---Hyperconjugation . . . . . . . . 2426--2429
Carmen Herrmann and
Maren Podewitz and
Markus Reiher Restrained optimization of
broken-symmetry determinants . . . . . . 2430--2446
Peter B. Karadakov and
David L. Cooper Comparison between the performances of
the spin-projected Hartree--Fock,
generalized valence-bond, and
spin-coupled approaches . . . . . . . . 2447--2455
Jacek Karwowski Inverse problems in quantum chemistry 2456--2463
Yasuaki Kikuchi and
Yutaka Imamura and
Hiromi Nakai One-body energy decomposition schemes
revisited: Assessment of Mulliken-,
Grid-, and conventional energy density
analyses . . . . . . . . . . . . . . . . 2464--2473
Brandon Kvamme and
Matthew C. F. Wander and
Aurora E. Clark The role of basis set superposition
error in water addition reactions to
Ln(III) cations . . . . . . . . . . . . 2474--2481
C. Levi and
G. J. Halász and
Á. Vibók and
I. Bar and
Y. Zeiri and
R. Kosloff and
M. Baer A novel intraline of conical
intersections for methylamine: A
theoretical study . . . . . . . . . . . 2482--2489
Á. Nagy and
E. Romera Relative Rényi entropy for atoms . . . . 2490--2494
Roman F. Nalewajski Information origins of the chemical
bond: Bond descriptors from molecular
communication channels in orbital
resolution . . . . . . . . . . . . . . . 2495--2506
Marcin Palusiak and
Célia Fonseca Guerra and
F. Matthias Bickelhaupt $ \pi $-Electronic communication through
mono and multinuclear gold(I) complexes 2507--2519
Katarzyna Pernal and
Tomasz A. Wesolowski Orbital-free effective embedding
potential: Density-matrix functional
theory case . . . . . . . . . . . . . . 2520--2525
Klára Tarcsay Petrov and
Tamás Veszprémi Hydrogen and silyl bridges in group 13
and 14 atom containing molecules . . . . 2526--2541
Paul L. A. Popelier and
Éric A. G. Brémond Geometrically faithful homeomorphisms
between the electron density and the
bare nuclear potential . . . . . . . . . 2542--2553
Zoltán Rolik and
Ágnes Szabados Multipartitioning Mòller--Plesset
perturbation theory: Size-extensivity at
third order and symmetry conservation 2554--2563
Pedro Salvador Convergence acceleration techniques for
non-Hermitian SCF problems . . . . . . . 2564--2571
Pedro Salvador and
Xavier Fradera and
Miquel Duran Quantitative assessment of the effect of
basis set superposition error on the
electron density of molecular complexes
by means of quantum molecular similarity
measures . . . . . . . . . . . . . . . . 2572--2580
Olga V. Sizova and
Leonid V. Skripnikov and
Alexander Yu Sokolov and
Vladimir V. Sizov Atomic-orbital-symmetry based $ \sigma
$-, $ \pi $-, and $ \delta
$-decomposition analysis of bond orders 2581--2590
András Stirling and
Imre Bakó and
László Kocsis and
László Hajba and
János Mink Pt(II)-ion hydration: Structural and
vibrational characteristics from theory
and experiment . . . . . . . . . . . . . 2591--2598
Gyula Tasi and
Dóra Barna Energy decomposition based on the
extended virial theorem: Hartree--Fock
and second-order Mòller--Plesset results 2599--2605
Andrei L. Tchougréeff and
Richard Dronskowski Nephelauxetic effect revisited . . . . . 2606--2621
C. Valdemoro and
D. R. Alcoba and
L. M. Tel and
E. Pérez-Romero Theoretical and applicative properties
of the correlation and $G$-particle-hole
matrices . . . . . . . . . . . . . . . . 2622--2638
Masao Morishita and
Yasuji Muramatsu and
Kazuyoshi Ogasawara and
Masahiko Morinaga Preface . . . . . . . . . . . . . . . . 2639--2639
Anonymous List of participants . . . . . . . . . . 2640--2646
Alexandra Navrotsky Energetics of oxide nanoparticles . . . 2647--2657
Y. Kowada and
W. Nishitani and
K. Ogasawara Total cluster energy calculation of
lithium ion conductors by the DV-$
X_\alpha $ method . . . . . . . . . . . 2658--2663
Kimichika Fukushima A Gaussian quadrature method for total
energy analysis in electronic state
calculations . . . . . . . . . . . . . . 2664--2671
K. Ogasawara and
A. Chaya and
S. Watanabe and
H. Yoshida First-principles calculation of magnetic
circular dichroism of transition-metal
L$_{2, 3}$-edge X-ray absorption
near-edge structures . . . . . . . . . . 2672--2676
Takayoshi Ishimoto and
Masanori Tachikawa and
Umpei Nagashima Review of multicomponent molecular
orbital method for direct treatment of
nuclear quantum effect . . . . . . . . . 2677--2694
M. Morishita and
H. Yamamoto and
S. Shikada and
M. Kusumoto and
Y. Matsumoto and
A. Onoue and
N. Nishimura and
H. Ohtani Formation energies of the intermetallic
compounds at the ground and thermally
excited states determined by the ab
initio energetic calculation and
calorimetric measurement . . . . . . . . 2695--2705
Tomoko Akama and
Masato Kobayashi and
Hiromi Nakai Electronic temperature in
divide-and-conquer electronic structure
calculation revisited: Assessment and
improvement of self-consistent field
convergence . . . . . . . . . . . . . . 2706--2713
Jinghua Guo Interface science in nanoparticles: An
electronic structure view of
photon-in/photon-out soft-X-ray
spectroscopy . . . . . . . . . . . . . . 2714--2721
Kenta Shimomura and
Yasuji Muramatsu and
Jonathan D. Denlinger and
Eric M. Gullikson High-resolution soft X-ray spectral
analysis in the C $K$ region of titanium
carbide using the DV-$ X_\alpha $
molecular orbital method . . . . . . . . 2722--2727
Taiji Amano and
Yasuji Muramatsu Electronic structure calculations of
carbon nanohorns for their chemical
state analysis using soft X-ray
spectroscopy . . . . . . . . . . . . . . 2728--2733
Tomohiko Ishii and
Shino Tsuboi and
Shohei Yukinari and
Genta Sakane and
Masahiro Yamashita and
Brian K. Breedlove $2$D spectrochemical series of ML$_6$
metal complexes for controlling the
ligand field splitting . . . . . . . . . 2734--2743
Chikashi Suzuki and
Tsuyoshi Nishi and
Masami Nakada and
Mitsuo Akabori and
Masaru Hirata and
Yoshiyuki Kaji Calculation of the electronic structure
of AmO$_2$ and Pr$_6$O$_{11}$ for XANES
analysis with redox property . . . . . . 2744--2752
Y. Kowada and
S. Noma and
K. Ogasawara Fluorescence spectra of Pr$^{3+}$ ions
in phosphate materials calculated by the
DVME method . . . . . . . . . . . . . . 2753--2757
Masataka Mizuno and
Hideki Araki and
Yasuharu Shirai Investigation of lattice defects in
LaNi$_5$ by positron annihilation
spectroscopy and first-principles
calculations . . . . . . . . . . . . . . 2758--2763
Yoshinori Hayafuji and
Kengo Ohmori and
Kazushi Igei and
Nobuo Kambara Light emission due to the quantum
confinement of carriers in silicon-based
nanostructures . . . . . . . . . . . . . 2764--2772
Akito Takashima and
Toshiaki Nishii and
Jun Onoe DV-$ X_\alpha $ study on the electronic
structure of C$_{120}$ isomers derived
from the general Stone--Wales
rearrangement . . . . . . . . . . . . . 2773--2779
Yasuhiro Fujiwara and
Tomohiko Yoshioka and
Junzo Tanaka Molecular orbital study on a mechanism
of adhesion between carbides and optical
glass with high refractive index . . . . 2780--2787
Sunao Sugihara and
Chikashi Suzuki and
Ryohei Kameya High thermoelectric performance of
metal-substituted samples of $ \alpha
$-Fe$_2$O$_3$ and computation of their
electronic structures by the DV-$
X_\alpha $ method . . . . . . . . . . . 2788--2792
H. Hirate and
Y. Saito and
I. Nakaya and
H. Sawai and
Y. Shinzato and
H. Yukawa and
M. Morinaga and
T. Baba and
H. Nakai Quantitative approach to the
understanding of catalytic effect of
metal oxides on the desorption reaction
of MgH$_2$ . . . . . . . . . . . . . . . 2793--2800
John R. Sabin and
N. Yngve Öhrn Frank E. Harris: The first 80 years . . 2801--2801
Anonymous A short photo album of Frank Harris . . 2802--2802
Anonymous Frank E. Harris: List of Publications 2803--2816
Howard S. Taylor Frank Harris: The Berkeley years---A
personal memoir . . . . . . . . . . . . 2817--2820
Hendrik J. Monkhorst My association with Frank Harris: An arc
of forty-four years . . . . . . . . . . 2821--2825
Nico M. Temme The leaky aquifer function revisited . . 2826--2830
Tomislav P. \vZivkovi\'c Exact mathematical treatment of the
modifications of finite-dimensional
quantum systems . . . . . . . . . . . . 2831--2859
Erkki J. Brändas A theorem for complex symmetric matrices
revisited . . . . . . . . . . . . . . . 2860--2865
Jan Linderberg Separable representations of the Coulomb
interaction . . . . . . . . . . . . . . 2866--2871
Michal Przybytek and
Bogumil Jeziorski and
Krzysztof Szalewicz Infinite-order functional for nonlinear
parameters optimization in explicitly
correlated coupled cluster theory . . . 2872--2884
Lee M. J. Huntington and
Marcel Nooijen An SO(4) invariant Hamiltonian and the
two-body bound state. I: Coulomb
interaction between two spinless
particles . . . . . . . . . . . . . . . 2885--2896
Eugene S. Kryachko Few sketches on connections between the
Riccati and Ermakov--Milne--Pinney
equations . . . . . . . . . . . . . . . 2897--2902
Jacek Karwowski and
Grzegorz Pestka Energy-dependent scaling of the Dirac
equation . . . . . . . . . . . . . . . . 2903--2908
Ephraim Eliav and
Anastasia Borschevsky and
K. R. Shamasundar and
Sourav Pal and
Uzi Kaldor Intermediate Hamiltonian Hilbert space
coupled cluster method: Theory and pilot
application . . . . . . . . . . . . . . 2909--2915
Sharif Kunikeev and
David L. Freeman and
J. D. Doll A numerical study of the asymptotic
convergence characteristics of partial
averaged and reweighted Fourier path
integral methods . . . . . . . . . . . . 2916--2925
Philip E. Hoggan General two-electron exponential type
orbital integrals in polyatomics without
orbital translations . . . . . . . . . . 2926--2932
John R. Sabin and
Jens Oddershede An analytical representation of shell
corrections for stopping power . . . . . 2933--2936
David A. Micha Chemical reactions in the gas phase and
in condensed matter: From wavefunctions
to density operators . . . . . . . . . . 2937--2942
S. B. Trickey and
V. V. Karasiev and
R. S. Jones Conditions on the Kohn--Sham kinetic
energy and associated density . . . . . 2943--2952
Tomomi Shimazaki and
So Hirata On the Brillouin-zone integrations in
second-order many-body perturbation
calculations for extended systems of
one-dimensional periodicity . . . . . . 2953--2959
Joseph G. Fripiat and
Joseph Delhalle Efficient calculation of the exchange in
the Fourier representation of HF-LCAO-CO
equations for 1D periodic systems . . . 2960--2967
J. D. Talman and
J. Delhalle and
J. G. Fripiat Numerical orbital Fourier space approach
to polymer band-structure calculations 2968--2977
Bo Zhou and
Nenad Trinajsti\'c The Kirchhoff index and the matching
number . . . . . . . . . . . . . . . . . 2978--2981
Milan Randi\'c and
Marjan Vra\vcko and
Marjana Novi\vc and
Dejan Plav\vsi\'c Spectrum-like graphical representation
of RNA secondary structure . . . . . . . 2982--2995
Ira Cherkes and
Shachar Klaiman and
Nimrod Moiseyev Spanning the Hilbert space with an even
tempered Gaussian basis set . . . . . . 2996--3002
Per Kaijser Will quantum chemistry benefit from
quantum computers? . . . . . . . . . . . 3003--3007
Nelson H. F. Beebe A new math library . . . . . . . . . . . 3008--3025
Buddhadev Maiti and
Patrick M. McLaurin and
Raymond Sadeghi and
S. Ajith Perera and
Jorge A. Morales Dynamics for the dynamic Frank Harris:
Exploring H$^+$ + CF$_4$ at E$_{lab}$ =
20 and 30 eV . . . . . . . . . . . . . . 3026--3035
Nicolais L. Guevara and
Frank E. Harris and
Alexander V. Turbiner An accurate few-parameter ground state
wave function for the lithium atom . . . 3036--3040
Salvador A. Cruz and
Ricardo Colín-Rodríguez Spheroidal confinement of a single
electron and of the hydrogen atom, the H
and HeH$^{++}$ molecular ions with
arbitrary nuclear positions along the
major axis . . . . . . . . . . . . . . . 3041--3054
Beate Paulus and
Krzysztof Rosciszewski Application of the method of increments
to the adsorption of H$_2$S on graphene 3055--3062
N. Stolterfoht and
R. Cabrera-Trujillo and
P. S. Krsti\'c and
Y. Öhrn and
E. Deumens and
J. R. Sabin Stueckelberg oscillations in the charge
transfer into the n = 2 and n = 3 shells
of He$^2$ on collision with H . . . . . 3063--3074
James Dufty and
Sandipan Dutta and
Michael Bonitz and
Alexei Filinov Quantum potential for diffraction and
exchange effects . . . . . . . . . . . . 3082--3092
Bing Xu and
Qian-Shu Li and
Yaoming Xie and
R. Bruce King and
Henry F. Schaefer III The highly unsaturated dimetal
hexacarbonyls of manganese and rhenium:
Alternatives to a formal metal--metal
quintuple bond . . . . . . . . . . . . . 3082--3092
Milan Randi\'c and
Marjana Novi\vc and
Dra\vzen Viki\'c-Topi\'c and
Dejan Plav\vsi\'c On intramolecular average $^{13}$C
chemical shift in nonanes . . . . . . . 3093--3102
Beno\^\it Champagne and
Bernard Kirtman Polarizabilities and second
hyperpolarizabilities of hydrogen chains
using the spin-component-scaled
Mòller--Plesset second-order method . . . 3103--3111
Jason N. Byrd and
John A. Montgomery, Jr. and
H. Harvey Michels and
Robin Côté Potential energy surface of the 1$^2$A$
\prime $ Li$_2$ + Li doublet ground
state . . . . . . . . . . . . . . . . . 3112--3119
Sylwia Smuczy\'nska and
Jack Simons Effects of local Coulomb potentials on
acid and base protonation--deprotonation
rates and equilibria . . . . . . . . . . 3120--3130
Brittany Corn and
Svetlana A. Malinovskaya An ab initio analysis of charge
redistribution upon isomerization of
retinal in rhodopsin and
bacteriorhodopsin . . . . . . . . . . . 3131--3141
Yan Alexander Wang and
Erkki J. Brändas and
Jean Maruani Preface . . . . . . . . . . . . . . . . 3143--3144
Anonymous List of participants . . . . . . . . . . 3145--3170
J. Morales and
G. Ovando and
J. J. Peña and
G. Ares de Parga Isospectral potentials for the
Schrödinger equation with a
position-dependent mass: Free-particle
potential model . . . . . . . . . . . . 3171--3177
D. R. Alcoba and
C. Valdemoro and
L. M. Tel and
E. Pérez-Romero The correlation contracted Schrödinger
equation: An accurate solution of the
$G$-particle-hole hypervirial . . . . . 3178--3190
Peter Reinhardt and
Philip E. Hoggan Cusps and derivatives for wave-functions
expanded in Slater orbitals: A density
study . . . . . . . . . . . . . . . . . 3191--3198
Yu Adam Zhang and
Yan Alexander Wang Are the unconventional density
variations really unconventional? . . . 3199--3216
Ali R. Mohazab and
Steven S. Plotkin Structural alignment using the
generalized Euclidean distance between
conformations . . . . . . . . . . . . . 3217--3228
Wai Kong Yuen and
Daniel G. Oblinsky and
Robert D. Giacometti and
Stuart M. Rothstein Improving reptation quantum Monte Carlo 3229--3234
Tao Zeng and
Hirotoshi Mori and
Eisaku Miyoshi and
Mariusz Klobukowski Calibration of new model core potentials
for main group elements . . . . . . . . 3235--3245
Mykhaylo Krykunov and
Tom Ziegler On the use of the exact exchange
optimized effective potential method for
static response properties . . . . . . . 3246--3258
P. Reinhardt and
J.-P. Piquemal New intermolecular benchmark
calculations on the water dimer: SAPT
and supermolecular post-Hartree--Fock
approaches . . . . . . . . . . . . . . . 3259--3267
Piotr Piecuch and
Jeffrey R. Gour and
Marta W\loch Left-eigenstate completely renormalized
equation-of-motion coupled-cluster
methods: Review of key concepts,
extension to excited states of
open-shell systems, and comparison with
electron-attached and ionized approaches 3268--3304
Xiangzhu Li and
Josef Paldus Energetics of 1,n-didehydro-polyene
diradicals and performance of reduced
multireference coupled-cluster method 3305--3314
Yasutaka Kitagawa and
Yasuyuki Nakanishi and
Toru Saito and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi BS DFT and BS HDFT studies of Cr Cr
sextuple bond from the viewpoint of
electron correlation effects . . . . . . 3315--3324
S. V. Malinovskaya and
A. V. Glushkov and
O. Yu. Khetselius and
A. A. Svinarenko and
E. V. Mischenko and
T. A. Florko Optimized perturbation theory scheme for
calculating the interatomic potentials
and hyperfine lines shift for heavy
atoms in the buffer inert gas . . . . . 3325--3329
O. Yu Khetselius Relativistic perturbation theory
calculation of the hyperfine structure
parameters for some heavy-element
isotopes . . . . . . . . . . . . . . . . 3330--3335
T. Thonhauser and
Davide Ceresoli and
Nicola Marzari NMR shifts for polycyclic aromatic
hydrocarbons from first-principles . . . 3336--3342
Eva Zurek and
Jochen Autschbach NMR computations for carbon nanotubes
from first principles: Present status
and future directions . . . . . . . . . 3343--3367
Fan Wang and
Fei Zhao and
Bing-Wu Wang and
Ming-Wei Wang and
Yuan-Zhu Zhang and
Wei Wang and
Song Gao and
Zhi-Da Chen Orbital-dependent magnetic properties of
molecular cluster containing high-spin
Co(II) ions . . . . . . . . . . . . . . 3368--3378
Mariusz P. Mitoraj and
Hongjuan Zhu and
Artur Michalak and
Tom Ziegler On the origin of the trans-influence
in square planar $ d^8$-complexes: A
theoretical study . . . . . . . . . . . 3379--3386
R. Guérout and
P. Soldán and
M. Aymar and
J. Deiglmayr and
O. Dulieu Core repulsion effects in alkali trimers 3387--3398
Mohamad M. Toutounji Zero-phonon line profiles in Markovian
and non-Markovian schemes in
high-temperature systems: Applications
to glassy water and ethanol . . . . . . 3399--3409
Ya-Hui Guo and
Rui-Feng Lu and
Ke-Li Han and
Guo-Zhong He Generation of an isolated sub-100
attosecond pulse in a two-color laser
field . . . . . . . . . . . . . . . . . 3410--3415
A. Tawada and
K. Sugimori and
M. Sano and
S. Taniguchi and
H. Nagao and
K. Nishikawa Laser control of photodissociation
process in diatomic molecule . . . . . . 3416--3422
R. Lefebvre and
O. Atabek Unusual low-intensity regime in
laser-induced molecular
photodissociation . . . . . . . . . . . 3423--3429
Vahid Rezania and
Jack A. Tuszynski A stochastic model for microtubule
dynamicity involving mixtures of tubulin
isotypes . . . . . . . . . . . . . . . . 3430--3440
Lei Vincent Liu and
Wei Quan Tian and
Yan Alexander Wang Ab initio studies of vacancy-defected
fullerenes and single-walled carbon
nanotubes . . . . . . . . . . . . . . . 3441--3456
T. V. B. Phung and
T. Hashimoto and
K. Nishikawa and
H. Nagao Ab-initio studies of magnetic properties
of small-sized and cuboctahedral
aluminum nanoclusters . . . . . . . . . 3457--3465
Edmanuel Torres and
P. Ulrich Biedermann and
Alexander T. Blumenau The role of gold adatoms in
self-assembled monolayers of thiol on
Au(111) . . . . . . . . . . . . . . . . 3466--3472
A. V. Glushkov and
P. A. Kondratenko and
Ya. I. Lepikh and
A. P. Fedchuk and
L. Lovett and
A. A. Svinarenko Electrodynamical and quantum-chemical
approaches to modeling the
electrochemical and catalytic processes
on metals, metal alloys, and
semiconductors . . . . . . . . . . . . . 3473--3481
Artem Badasyan and
Zhirong Liu and
Hue Sun Chan Interplaying roles of native topology
and chain length in marginally
cooperative and noncooperative folding
of small protein fragments . . . . . . . 3482--3499
Erkki J. Brändas Microscopic self-organization and
self-referential systems: A progress
report . . . . . . . . . . . . . . . . . 3500--3504
N. Y. Öhrn and
J. R. Sabin Introduction . . . . . . . . . . . . . . 3505--3505
Denis Jacquemin and
Ad\`ele D. Laurent and
Eric A. Perp\`ete and
Jean-Marie André An ab initio simulation of the
UV/visible spectra of
$N$-benzylideneaniline dyes . . . . . . 3506--3515
Richard H. Squire and
Norman H. March and
Michael L. Booth HTSC cuprate phase diagram using a
modified Boson--Fermion--Gossamer model
describing competing orders, a quantum
critical point and possible resonance
complex . . . . . . . . . . . . . . . . 3516--3532
R. C. Binning, Jr. and
Daniel E. Bacelo A DFT study of two diiron (II) synthetic
model compounds and their diiron(III)
peroxide oxygenation products . . . . . 3533--3540
Yu Zhang and
J. L. Whitten Photoemission into water adsorbed on
metals: Probing dissociative electron
transfer using theory . . . . . . . . . 3541--3551
Gergely Gidofalvi and
Ron Shepard The evaluation of spin-density matrices
within the graphically contracted
function method . . . . . . . . . . . . 3552--3563
Jonathan C. Boettger Theoretical zero-temperature isotherm
and structural phase stability of
thorium dioxide . . . . . . . . . . . . 3564--3569
Kendra L. McBride and
John D. Head DFT investigation of MoS$_2$
nanoclusters used as desulfurization
catalysts . . . . . . . . . . . . . . . 3570--3582
Yu Takano and
Haruki Nakamura Density functional study of roles of
porphyrin ring in electronic structures
of heme . . . . . . . . . . . . . . . . 3583--3591
Tzvetelin D. Iordanov and
Jesse L. Davis and
Artëm E. Masunov and
Andrew Levenson and
Olga V. Przhonska and
Alexei D. Kachkovski Symmetry breaking in cationic
polymethine dyes, part 1: Ground state
potential energy surfaces and solvent
effects on electronic spectra of
streptocyanines . . . . . . . . . . . . 3592--3601
Thi Viet Bac Phung and
Taihei Hashimoto and
Kyoshi Nishikawa and
Hidemi Nagao Theoretical studies on ionization
potential of aluminum clusters . . . . . 3602--3612
Luke A. Burke and
Paul J. Fazen Correlation analysis of the
interconversion and nitrogen loss
reactions of aryl pentazenes and
pentazoles derived from aryl diazonium
and azide ions . . . . . . . . . . . . . 3613--3618
Viatcheslav G. Zakrzewski and
Olga Dolgounitcheva and
J. V. Ortiz Strong correlation effects in the
electron binding energies of
phthalocyanine . . . . . . . . . . . . . 3619--3625
Jason N. Byrd and
John A. Montgomery, Jr. and
H. Harvey Michels and
Robin Côté Electronic structure of the Li$_2$
[X\,$^1 \Sigma $] Li [$^2$ p] excited
$^2$A$^{\prime \prime }$ surface . . . . 3626--3631
Yasuyuki Nakanishi and
Yasutaka Kitagawa and
Toru Saito and
Yusuke Kataoka and
Toru Matsui and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Estimation of effective exchange
integral value of polyradical systems
based on the band calculation . . . . . 3632--3640
Yasutaka Kitagawa and
Toru Saito and
Yasuyuki Nakanishi and
Yusuke Kataoka and
Mitsuo Shoji and
Kenichi Koizumi and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Approximately spin-projected Hessian for
broken symmetry method and stretching
frequencies of F$_2$ and singlet O$_2$ 3641--3648
Toru Saito and
Yusuke Kataoka and
Yasuyuki Nakanishi and
Toru Matsui and
Yasutaka Kitagawa and
Takashi Kawakami and
Mitsutaka Okumura and
Kizashi Yamaguchi Theoretical studies on chemical bonding
between Cu(II) and oxygen molecule in
type 3 copper proteins . . . . . . . . . 3649--3658
Taku Onishi Theoretical study on the effects of
oxygen doping on the lithium ion
conductive perovskite-type manganese
fluoride of K$_x$Ba$_{(1 - x) /
2}$MnF$_3$ . . . . . . . . . . . . . . . 3659--3665
Volodymyr Babin and
Vadzim Karpusenka and
Mahmoud Moradi and
Christopher Roland and
Celeste Sagui Adaptively biased molecular dynamics: An
umbrella sampling method with a
time-dependent potential . . . . . . . . 3666--3678
W. C. Kreye and
Paul G. Seybold Correlations between quantum chemical
indices and the pK$_a$ s of a diverse
set of organic phenols . . . . . . . . . 3679--3684
K. Sugimori and
H. Kawabe and
H. Nagao and
K. Nishikawa Ab initio and DFT study of $^{31}$P-NMR
chemical shifts of sphingomyelin and
dihydrosphingomyelin lipid molecule . . 3685--3693
Jessica J. Ramirez and
Dmitri S. Kilin and
David A. Micha Optical properties of the Si(111):H
surface with adsorbed Ag clusters . . . 3694--3704
Junwen Li and
Thushari Jayasekera and
Vincent Meunier and
John W. Mintmire Electronic transport of silicon
nanowires with surface defects . . . . . 3705--3710
Pansy D. Patel and
Ivan A. Mikhailov and
Kevin D. Belfield and
Artëm E. Masunov Theoretical study of photochromic
compounds, part 2: Thermal mechanism for
byproduct formation and fatigue
resistance of diarylethenes used as data
storage materials . . . . . . . . . . . 3711--3722
Kizashi Yamaguchi and
Syusuke Yamanaka and
Hiroshi Isobe and
Mitsuo Shoji and
Toru Saito and
Yasutaka Kitagawa and
Mitsutaka Okumura and
Jiro Shimada Theory of chemical bonds in
metalloenzymes XIII: Singlet and triplet
diradical mechanisms of hydroxylations
with iron-oxo species and P450 are
revisited . . . . . . . . . . . . . . . 3723--3744
Kizashi Yamaguchi and
Syusuke Yamanaka and
Jiro Shimada and
Hiroshi Isobe and
Toru Saito and
Mitsuo Shoji and
Yasutaka Kitagawa and
Mitsutaka Okumura Extended Hartree--Fock theory of
chemical reactions. IX. Diradical and
perepoxide mechanisms for oxygenations
of ethylene with molecular oxygen and
iron-oxo species are revisited . . . . . 3745--3766
Michael F. Crowley and
Mark J. Williamson and
Ross C. Walker CHAMBER: Comprehensive support for
CHARMM force fields within the AMBER
software . . . . . . . . . . . . . . . . 3767--3772
Peter Politzer and
Jane S. Murray and
Pat Lane and
Monica C. Concha Electrostatically driven complexes of
SiF$_4$ with amines . . . . . . . . . . 3773--3780
Christina Bergonzo and
Arthur J. Campbell and
Ross C. Walker and
Carlos Simmerling A partial nudged elastic band
implementation for use with large or
explicitly solvated systems . . . . . . 3781--3790
Victor V. Albert and
Nicolais L. Guevara and
John R. Sabin and
Frank E. Harris Few-parameter exponentially correlated
wavefunctions for the ground state of
lithium . . . . . . . . . . . . . . . . 3791--3797
Srinivasan S. Iyengar Computing vibrational properties in
hydrogen-bonded systems using quantum
wavepacket ab initio molecular dynamics 3798--3810
S. Yamanaka and
S. Nishihara and
K. Nakata and
Y. Yonezawa and
M. Okumura and
T. Takada and
H. Nakamura and
K. Yamaguchi Resonating coupled-cluster CI approach
to ion-radical systems: Comparison with
the unrestricted coupled-cluster
approach . . . . . . . . . . . . . . . . 3811--3818
N. H. March The relation between magnetization and
internal energy for ferromagnets Fe, Ni,
and electron-doped In$_2$O$_3$ $ \colon
$ Cr, antiferromagnetically ordered
ZnCu$_3$ (OH)$_6$Cl$_2$, and the layered
material $ \kappa
$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl . . . . 3819--3826
Paul W. Chun Planck--Benzinger thermal work function:
Monoclonal antibody--DNA duplex binding
interactions . . . . . . . . . . . . . . 3827--3839
Frank E. Harris Bill Adams Memorial Session . . . . . . 3840--3840
Robert Vergenz Remembering Bill Adams . . . . . . . . . 3841--3843
William H. Adams Convergence radii of the polarization
expansion of intermolecular potentials 3844--3857
Werner Kutzelnigg How many-body perturbation theory (MBPT)
has changed quantum chemistry . . . . . 3858--3884
Richard J. Mathar Erratum: Mutual conversion of three
flavors of Gaussian type orbitals . . . 962--962
Alexander Isaev and
Tapas Kar and
Steve Scheiner Erratum: Periodicity in proton
conduction along a H-bonded chain.
Application to biomolecules . . . . . . 1136--1136
Jacek Karwowski Erratum: Inverse problems in quantum
chemistry . . . . . . . . . . . . . . . 2004--2004
Milan Randi\'c and
Alexandru T. Balaban Erratum: Ring signatures for benzenoids
with up to seven rings, Part 1:
Catacondensed systems . . . . . . . . . 3252--3253
Zoltán Rolik and
Ágnes Szabados Erratum: Multipartitioning
Mòller--Plesset perturbation theory:
Size-extensivity at third order and
symmetry conservation . . . . . . . . . 3992--3992
Alexandru T. Balaban and
Milan Randi\'c Erratum: Ring signatures for benzenoids
with up to seven rings, Part 2:
Pericondensed systems . . . . . . . . . 2342--2342
N. H. March Effective potential determining
one-dimensional Slater sum in
independent-particle theory . . . . . . 2973--2974
N. H. March Electron density and Slater sum of a
semi-infinite electron gas in $d$
dimensions . . . . . . . . . . . . . . . 2975--2976
N. H. March and
L. M. Nieto and
C. Amovilli and
L. C. Balbás and
M. L. Glasser Slater sum for central field problems
characterized by its $s$-wave component
alone . . . . . . . . . . . . . . . . . 2671--2679
I. A. Howard and
A. Minguzzi and
N. H. March and
M. P. Tosi Slater sum for the one-dimensional $
\sech^2 $ potential in relation to the
kinetic energy density . . . . . . . . . 2411--2419