The Journal of Chemical Physics, 2003, V 119, N 21, December 1.
Accurate polymer polarizabilities with exact exchange density-functional theory
Paula Mori-Sanchez, Qin Wu, and Weitao Yang
pp. 11001-11004
On the effects of assuming flow profiles in nonequilibrium simulations
Jerome Delhommelle, J. Petravic, and Denis J. Evans
pp. 11005-11010
An extended Heisenberg model for conjugated hydrocarbons. II. Kekule basis
Jian Wu, T. G. Schmalz, and D. J. Klein
pp. 11011-11016
Equilibrium and nonequilibrium molecular dynamics methods for determining
solid–liquid phase coexistence at equilibrium
Jialin Ge, Guang-Wen Wu, B. D. Todd, and Richard J. Sadus
pp. 11017-11023
Density functional theory of nonlinear triplet response properties with
applications to phosphorescence
Ingvar Tunell, Zilvinas Rinkevicius, Olav Vahtras, Pawel Salek,
Trygve Helgaker, and Hans Agren
pp. 11024-11034
A Poisson–Boltzmann dynamics method with nonperiodic boundary condition
Qiang Lu and Ray Luo
pp. 11035-11047
Phase corrected higher- expression for surface hopping transition amplitudes
in nonadiabatic scattering problems
Michael P. Moody, F. Ding, and Michael F. Herman
pp. 11048-11057
Optimization of the semiclassical initial value representation of the exact
quantum-mechanical real time propagator
Shesheng Zhang and Eli Pollak
pp. 11058-11063
Jones birefringence in gases: Ab initio electron correlated results for atoms
and linear molecules
Antonio Rizzo and Sonia Coriani
pp. 11064-11079
New developments in the Fourier transform Coulomb method:
Efficient and accurate localization of the filtered core functions
and implementation of the Coulomb energy forces
Laszlo Fusti-Molnar
pp. 11080-11087
Orbital optimization: Density matrix-based procedure versus
energy minimization
Nathalie Guihery, Jean-Paul Malrieu, and Stefano Evangelisti
pp. 11088-11094
Multiply subtractive generalized Kramers–Kronig relations:
Application on third-harmonic generation susceptibility on polysilane
Valerio Lucarini, Jarkko J. Saarinen, and Kai-Erik Peiponen
pp. 11095-11098
Systematically convergent basis sets with relativistic pseudopotentials.
I. Correlation consistent basis sets for the post-d group 13–15 elements
Kirk A. Peterson
pp. 11099-11112
Systematically convergent basis sets with relativistic pseudopotentials.
II. Small-core pseudopotentials and correlation consistent basis sets
for the post-d group 16–18 elements
Kirk A. Peterson, Detlev Figgen, Erich Goll, Hermann Stoll, and Michael Dolg
pp. 11113-11123
Unusual pickup statistics of high-spin alkali agglomerates on helium nanodroplets
Sascha Vongehr and Vitaly V. Kresin
pp. 11124-11129
Density-functional calculations of the structures, binding energies, and spi
n multiplicities of Fe–C clusters
E. G. Noya, R. C. Longo, and L. J. Gallego
pp. 11130-11134
Structural and electronic properties of iron monoxide clusters FenO and
FenO– (n = 2–6): A combined photoelectron spectroscopy and density
functional theory study
Gennady L. Gutsev, Charles W. Bauschlicher, Jr. , Hua-Jin Zhai, and Lai-Sheng Wang
pp. 11135-11145
A theoretical study of the Al–(SiO)1,2 compounds
M. E. Alikhani
pp. 11146-11151
Mixed quantum-classical study of energy transfer between H2O and a dipeptide
Mingliang Wang and J. Z. H. Zhang
pp. 11152-11158
Motional states of magnetic molecules and their coherent superposition
C. Mainos, J. Baudon, J.-C. Karam, F. Perales, J. Robert, F. Pirani, and V. Aquilanti
pp. 11159-11171
A theoretical investigation on the mechanism and kinetics for the reaction
of atomic O(3P) with CH3CHCl2
Qingzhu Zhang, Shaokun Wang, and Yueshu Gu
pp. 11172-11179
The infrared absorption spectrum of the gas phase neutral benzoic
acid monomer and dimer
Joost M. Bakker, Luke Mac Aleese, Gert von Helden, and Gerard Meijer
pp. 11180-11185
An intrinsic reaction coordinate calculation of the torsional potential in ethane:
Comparison of the computationally and experimentally derived torsional
transitions and the rotational barrier
Arthur M. Halpern and Eric D. Glendening
pp. 11186-11191
Collisional energy transfer probabilities of highly excited molecules from
KCSI. III. Azulene: P(E,E) and moments of energy transfer for energies
up to 40 000 cm–1 via self-calibrating experiments
Uwe Hold, Thomas Lenzer, Klaus Luther, and Andrew C. Symonds
pp. 11192-11211
Modeling energy transfer in molecular collisions: Statistical theory versus
experiment for highly excited toluene and azulene
Daniel Nilsson and Sture Nordholm
pp. 11212-11220
Chemically induced ferromagnetic spin coupling: Electronic and geometric
structures of chromium–oxide cluster anions, Cr2O (n = 1–3), studied by
photoelectron spectroscopy
Kensuke Tono, Akira Terasaki, Toshiaki Ohta, and Tamotsu Kondow
pp. 11221-11227
Combined multidimensional anharmonic and parity violating effects in CDBrClF
Martin Quack and Jurgen Stohner
pp. 11228-11240
Accurate potential energy surfaces for the study of lithium–hydrogen ionic reactions
R. Martinazzo, G. F. Tantardini, E. Bodo, and F. A. Gianturco
pp. 11241-11248
Negative absolute electron mobility, Joule cooling, and the second law
R. E. Robson, Z. Lj. Petrovic, Z. M. Raspopovic, and D. Loffhagen
pp. 11249-11252
Empirical modeling of the peptide amide I band IR intensity in water solution
Petr Bour and Timothy A. Keiderling
pp. 11253-11262
The role of electronic symmetry in charge-transfer-to-solvent reactions:
Quantum nonadiabatic computer simulation of photoexcited sodium anions
C. Jay Smallwood, Wayne B. Bosma, Ross E. Larsen, and Benjamin J. Schwartz
pp. 11263-11277
Delayed formation dynamics of HArF and HKrF in rare-gas matrices
Z. Bihary, G. M. Chaban, and R. B. Gerber
pp. 11278-11284
An efficient Monte Carlo method for calculating ab initio transition state theory
reaction rates in solution
Radu Iftimie, Dennis Salahub, and Jeremy Schofield
pp. 11285-11297
Large scale molecular dynamics simulation of nucleation in supercooled NaCl
Takahiro Koishi, Kenji Yasuoka, and Toshikazu Ebisuzaki
pp. 11298-11305
A theoretical study on the anomalous pressure dependence of the transport
properties of ionic liquids: Comparison among lithium bromide, silica, and water
T. Yamaguchi, A. Nagao, T. Matsuoka, and S. Koda
pp. 11306-11317
Electron–phonon interactions in the monoanions of fluoroacenes
Takashi Kato and Tokio Yamabe
pp. 11318-11328
Langevin equation in momentum space
Dimitri Antoniou and Steven D. Schwartz
pp. 11329-11334
The superfluid transition in helium clusters
Joshua Jortner
pp. 11335-11341
A Kirkwood–Buff derived force field for sodium chloride in water
Samantha Weerasinghe and Paul E. Smith
pp. 11342-11349
Nonequilibrium molecular-dynamics study of the vibrational
energy relaxation of peptides in water
Phuong H. Nguyen and Gerhard Stock
pp. 11350-11358
Magnesium: Comparison of density functional theory calculations
with electron and x-ray diffraction experiments
J. Friis, G. K. H. Madsen, F. K. Larsen, B. Jiang, K. Marthinsen, and R. Holmestad
pp. 11359-11366
Critical properties of molecular fluids from the virial series
L. G. MacDowell, C. Menduina, C. Vega, and E. de Miguel
pp. 11367-11373
Molecular dynamics simulation of ion transport in moderately
dense gases in an electrostatic field
Georgia Balla and Andreas D. Koutselos
pp. 11374-11379
Dressed molecule theory for liquids and solutions: An exact charge
renormalization formalism for molecules with arbitrary charge distributions
Rosa Ramirez and Roland Kjellander
pp. 11380-11395
A set of molecular models for carbon monoxide and halogenated hydrocarbons
Jurgen Stoll, Jadran Vrabec, and Hans Hasse
pp. 11396-11407
Quantum chemical modeling of photoabsorption and photoluminescence
of the [AlO4]0 defect in bulk SiO2
A. S. Zyubin, A. M. Mebel, and S. H. Lin
pp. 11408-11414
A two-dimensional Raman spectroscopic study on the structural
changes of a polythiophene film during the cooling process
Yi Shen, Feng'en Chen, Peiyi Wu, and Gaoquan Shi
pp. 11415-11419
Deposition kinetics of colloidal particles at an interface: Interplay of diffusion and gravity
J. Faraudo, J. Bafaluy, B. Senger, J.-C. Voegel, and P. Schaaf
pp. 11420-11428
Group-theoretical analysis of the electronic structure data for molecular
ions C (Ih) derived from multipole expansion of the Coulomb interelectronic
interactions
Boris N. Plakhutin
pp. 11429-11436
The effect of surface roughness on the adhesion of elastic plates
with application to biological systems
B. N. J. Persson and S. Gorb
pp. 11437-11444
Enhancement of tracer diffusion in polypropylene glycol
C. H. Wang and S. S. Gong
pp. 11445-11450
Lamellar ing in computer-simulated block copolymer melts by a
variety of thermal treatments
M. Banaszak, S. Woloszczuk, S. Jurga, and T. Pakula
pp. 11451-11457
Microscopic calculation of the static electric susceptibility of polyethylene
A. Eilmes, R. W. Munn, V. G. Mavrantzas, D. N. Theodorou, and A. Gora
pp. 11458-11466
Microscopic calculation of the energetics of ions in polyethylene
A. Eilmes, R. W. Munn, and A. Gora
pp. 11467-11474
Translocation of a polymer chain across a nanopore: A Brownian dynamics
simulation study
Pu Tian and Grant D. Smith
pp. 11475-11483
Excess chemical potential and entropy for pure fluids
Jean-Marc Bomont
pp. 11484-11486
Erratum: "Basis set dependent SC exchange-only and exchange-correlation
calculations" [J. Chem. Phys. 118, 8161 (2003)]
I. Gonzalez, C. Gonzalez, V. V. Karasiev, E. V. Ludena, and A. J. Hernandez
p. 11487