The Journal of Chemical Physics, 2003, V 118, N 9, March 1.
COMMUNICATIONS
Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes
J. Bai, C.-R. Su, R. D. Parra, X. C. Zeng, H. Tanaka, K. Koga, and J.-M. Li
pp. 3913-3916
Solvent intermolecular polarizability response in solvation
Sungnam Park, Bret N. Flanders, Xiaoming Shang, Robert A. Westervelt, Jeongho
Kim, and Norbert F. Scherer
pp. 3917-3920
ARTICLES
Theoretical Methods and Algorithms
The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation
Edward F. Valeev and C. David Sherrill
pp. 3921-3927
Excited state nuclear forces from the Tamm-Dancoff approximation to time-
dependent density functional theory within the plane wave basis set framework
Ju"rg Hutter
pp. 3928-3934
On the correlation between electronic and nuclear motions in atoms
Toshikatsu Koga and Hisashi Matsuyama
pp. 3935-3938
Metal and ligand hyperfine couplings in transition metal complexes: The effect
of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory
Frank Neese
pp. 3939-3948
An iterative scheme to derive pair potentials from structure factors and its
application to liquid mercury
Gergely To'th
pp. 3949-3955
Analytic ab initio determination of the IR intensities in stereoregular
polymers
Denis Jacquemin, Jean-Marie Andre', and Benoi^t Champagne
pp. 3956-3965
Environment effects on effective magnetic exchange integrals and local
spectroscopy of extended strongly correlated systems
Marie-Bernadette Lepetit, Nicolas Suaud, Alain Gelle, and Vincent Robert
pp. 3966-3973
Lattice inversion for interionic pair potentials
Shuo Zhang and Nan-xian Chen
pp. 3974-3982
Migration of holes: Formalism, mechanisms, and illustrative applications
J. Breidbach and L. S. Cederbaum
pp. 3983-3996
The electron-electron interaction in the Douglas-Kroll-Hess approach to the
Dirac-Kohn-Sham problem
Alexei Matveev and Notker Ro"sch
pp. 3997-4012
Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Trapped metastable anions in low-energy electron scattering from C20 clusters
F. A. Gianturco, R. R. Lucchese, and N. Sanna
pp. 4013-4024
Potential energy functions of the [X-tilde ] 2B1, A~ 2B2, [B-tilde ] 2A1, and
[C-tilde ] 2A2 states of Cl2O+ and the [X-tilde ] 1A1 state of Cl2O: Franck-
Condon simulations of photoelectron bands of Cl2O which include anharmonicity
Foo-Tim Chau, John M. Dyke, Edmond P. F. Lee, and Daniel Kam-Wah Mok
pp. 4025-4036
Contrasting origins of the isomerization barriers for vinylidene,
fluorovinylidene, and difluorovinylidene
Zhi-Heng Loh and Robert W. Field
pp. 4037-4044
Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the
structure, vibrational force-field, and excited electronic states
Marek Z. Zgierski
pp. 4045-4051
Observation of molecular orientation by the combination of electrostatic and
nonresonant, pulsed laser fields
Shinichirou Minemoto, Hiroshi Nanjo, Haruka Tanji, Takayuki Suzuki, and Hirofumi
Sakai
pp. 4052-4059
A high level theoretical investigation of the N2O4 [-->] 2 NO2 dissociation
reaction: Is there a transition state?
Fernando R. Ornellas, Stella M. Resende, Francisco B. C. Machado, and Orlando
Roberto-Neto
pp. 4060-4065
Comparison of the intermolecular properties of N2 [...] HArF with N2 [...] HF
Sean A. C. McDowell
pp. 4066-4072
Bonding interaction, low-lying states and excited charge-transfer states of
pyridine-metal clusters: Pyridine-Mn (M = Cu, Ag, Au; n = 2-4)
D. Y. Wu, M. Hayashi, C. H. Chang, K. K. Liang, and S. H. Lin
pp. 4073-4085
Ab initio pair potential and phase equilibria predictions for hydrogen chloride
Pavan K. Naicker, Amadeu K. Sum, and Stanley I. Sandler
pp. 4086-4093
Ab initio studies of ClOx reactions. IV. Kinetics and mechanism for the self-
reaction of ClO radicals
R. S. Zhu and M. C. Lin
pp. 4094-4106
Electron attachment to 5-chloro uracil
S. Denifl, S. Matejcik, B. Gstir, G. Hanel, M. Probst, P. Scheier, and
T. D. Ma"rk
pp. 4107-4114
Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Simulation of the coexistence of a shearing liquid and a strained crystal
Scott Butler and Peter Harrowell
pp. 4115-4126
Rotational dynamics of nondipolar probes in associative solvents: Modeling of
hydrogen bonding interactions using the extended charge distribution theory of
dielectric friction
G. B. Dutt and T. K. Ghanty
pp. 4127-4133
Cavities in ionic liquids
Fernando Bresme and Jose' Alejandre
pp. 4134-4139
On the first-order mean spherical approximation
Yiping Tang
pp. 4140-4148
Computer simulation studies of electron transfer parameters for
cyanoanthracene/N,N-dimethylaniline solutions
P. O. J. Scherer and M. Tachiya
pp. 4149-4156
Critical and dynamical behavior of a driven diffusive lattice gas
Gustavo P. Saracco and Ezequiel V. Albano
pp. 4157-4163
The constant-volume heat capacity of near-critical fluids with long-range
interactions: A discussion of different Monte Carlo estimates
Christopher D. Daub, Philip J. Camp, and G. N. Patey
pp. 4164-4168
Premelting structure: Vibrational dynamics of liquid, undercooled liquid,
glassy, and crystal states in methylcyclohexane and deuterated methylcyclohexane
H. Abramczyk, K. Paradowska-Moszkowska, and G. Wiosna
pp. 4169-4175
The influence of embedded atoms, molecules, and clusters on the lifetimes of
electron bubbles in large 4He droplets
Michal Fa'rni'k and J. Peter Toennies
pp. 4176-4182
Looking into overcharging in model colloids through electrophoresis: Asymmetric
electrolytes
A. Marti'n-Molina, M. Quesada-Pe'rez, F. Galisteo-Gonza'lez, and R. Hidalgo-A'lvarez
pp. 4183-4189
Surfaces, Interfaces, and Materials
Diffractive and reactive scattering of (v = 0, j = 0) HD from Pt(111): Six-
dimensional quantum dynamics compared with experiment
Sikke M. Kingma, Mark F. Somers, Ernst Pijper, Geert-Jan Kroes, Roar A. Olsen,
and Evert-Jan Baerends
pp. 4190-4197
Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of
surface flatness, electron confinement, excess electrons, and band gap
Greg Mills, Mark S. Gordon, and Horia Metiu
pp. 4198-4205
Polymer dynamics in 3PEG-LiClO4-TiO2 nanocomposite polymer electrolytes
C. Karlsson, A. S. Best, J. Swenson, W. S. Howells, and L. Bo"rjesson
pp. 4206-4212
Applied-field molecular dynamics study of a model calcium channel selectivity
filter
Yan Yang, Douglas Henderson, and David Busath
pp. 4213-4220
Selective and reversible entrapment of He and Ne in NaA zeolite at atmospheric
pressure
A. Saig, A. Danon, Y. Finkelstein, and J. E. Koresh
pp. 4221-4225
Calculation of interfacial tension from density of states
Tushar S. Jain and Juan J. de Pablo
pp. 4226-4229
Polymers, Biopolymers, and Complex Systems
Protein dynamics in viscous solvents
G. Caliskan, A. Kisliuk, A. M. Tsai, C. L. Soles, and A. P. Sokolov
pp. 4230-4236
Influence of microscopic interactions on the spectra of polyacetylene
Manel Canales and Gemma Sese'
pp. 4237-4244
Transport properties of carrier-injected DNA
Taishi Shigematsu, Kei Shimotani, Chikara Manabe, Hiroyuki Watanabe
and Masaaki Shimizu
pp. 4245-4252
Tumbling instability in a shearing nematic liquid crystal: Analysis of
broadband dielectric results and theoretical treatment
A. V. Zakharov, A. A. Vakulenko, and J. Thoen
pp. 4253-4260
Monte Carlo backbone sampling for polypeptides with variable bond angles and
dihedral angles using concerted rotations and a Gaussian bias
Jakob P. Ulmschneider and William L. Jorgensen
pp. 4261-4271
Short-range fluctuations in the Hartree theory of diblock copolymer melts
Alexander Kudlay and Semjon Stepanow
pp. 4272-4276
Structure space of model proteins: A principal component analysis
Mehdi Yahyanejad, Mehran Kardar, and Chao Tang
pp. 4277-4284
Density of states simulations of proteins
Nitin Rathore, Thomas A. Knotts IV, and Juan J. de Pablo
pp. 4285-4290
Polaron-excitons and electron-vibrational band shapes in conjugated polymers
Stoyan Karabunarliev and Eric R. Bittner
pp. 4291-4296
The role of long-lived dark states in the photoluminescence dynamics of
poly(phenylene vinylene) conjugated polymers. II. Excited-state quenching versus
ground-state depletion
S.-H. Lim, T. G. Bjorklund, and C. J. Bardeen
pp. 4297-4305
A method for evaluating multicanonical potential function without iterative
refinement: Application to conformational sampling of a globular protein in
water
Tohru Terada, Yo Matsuo, and Akinori Kidera
pp. 4306-4311
Landau expansion for the critical point of a polydisperse system
C. Rasco'n and M. E. Cates
pp. 4312-4320
Analytical integral equation theory for a restricted primitive model of
polyelectrolytes and counterions within the mean spherical approximation. II.
Radial distribution functions
N. von Solms and Y. C. Chiew
pp. 4321-4330
LETTERS TO THE EDITOR
Errata
Erratum: "Shear-induced structure in polymer blends with viscoelastic
asymmetry" [J. Chem. Phys. 117, 6350 (2002)]
E. K. Hobbie, H. S. Jeon, H. Wang, H. Kim, D. J. Stout, and C. C. Han
p. 4331