The Journal of Chemical Physics, 2002, V 117, N 7, 15 August.
ARTICLES
Theoretical Methods and Algorithms
TE Classical mapping for second-order quantized Hamiltonian dynamics
AU Oleg V.Prezhdo
PP 2995-3002
TE Calculation of the intermolecular energy of large molecules by a
fragmentation scheme: Application to the 4-n-pentyl-4'-cyanobiphenyl (5CB) dimer
AU Claudio Amovilli, Ivo Cacelli, Silvio Campanile, and Giacomo Prampolini
PP 3003-3012
TE Comparison of various L^{2} methods for calculations of radiative association
cross sections: Application to collisions of Li with H^{+}
AU I.Baccarelli, L.Andric, T.P.Grozdanov, and R.McCarroll
PP 3013-3019
TE Improved heat capacity estimator for path integral simulations
AU Kurt R.Glaesemann and Laurence E.Fried
PP 3020-3026
TE A field-theoretical approach to simulation in the classical
canonical and grand canonical ensemble
AU Stephan A.Baeurle, Roman Martonak, and Michele Parrinello
PP 3027-3039
TE Can coupled cluster singles and doubles be approximated by a
valence active space model?
AU Gregory J.O.Beran, Steven R.Gwaltney, and Martin Head-Gordon
PP 3040-3048
TE Pseudopotential hole-particle formalism for excitations in xenon
molecules and clusters. I. Theory, atomic and molecular tests
AU C.Jonin, P.Laporte, and F.Spiegelmann
PP 3049-3058
TE Pseudopotential hole-particle formalism for excitations in xenon
molecules and clusters. II. The electronic structure of Xe_{2}^{*}
AU C.Jonin and F.Spiegelmann
PP 3059-3073
TE Functionals of the square kinetic energy density
AU Sergey N.Maximoff, Matthias Ernzerhof, and Gustavo E.Scuseria
PP 3074-3080
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Generalized semirigid vibrating rotor target model for atom-poly
reaction: Inclusion of umbrella mode for H+CH_{4} reaction
AU Ming L.Wang and J.Z.H.Zhang
PP 3081-3087
TE Coating and polymerization of C_{60} with carbon: A gas phase
photodissociation study
AU M.Pellarin, E.Cottancin, J.Lerme, J.L.Vialle, M.Broyer,
F.Tournus, B.Masenelli, and P.Melinon
PP 3088-3097
TE How much can we learn from nearest neighbor distributions?
AU Christoph Schlier
PP 3098-3102
TE The nuclear quadrupole moment of ^{115}In from molecular data
AU Joost N.P.van Stralen and Lucas Visscher
PP 3103-3108
TE Near-dissociation states and coupled potential curves for the
HeN^{+} complex
AU Pavel Soldan and Jeremy M.Hutson
PP 3109-3119
TE Density functional study of structural and electronic properties
of bimetallic silver-gold clusters: Comparison with pure gold
and silver clusters
AU Vlasta Bonacic-Koutecky, Jaroslav Burda, Roland Mitric,
Maofa Ge, Giuseppe Zampella, and Piercarlo Fantucci
PP 3120-3131
TE High-accuracy coupled-cluster computations of bond dissociation
energies in SH, H_{2}S, and H_{2}O
AU Lynda R.Peebles and Paul Marshall
PP 3132-3138
TE Rovibrational energy levels of the LiOLi molecule from dispersed
fluorescence and stimulated emission pumping studies
AU D.Bellert, Darin K.Winn, and W.H.Breckenridge
PP 3139-3148
TE Intermolecular vibrations of large ammonia clusters from helium
atom scattering
AU Titus A.Beu, Christof Steinbach, and Udo Buck
PP 3149-3159
TE Computational study of the dissociation of H-X acids (X=F, Cl,
Br, I) in water clusters
AU Enrique M.Cabaleiro-Lago, Jose M.Hermida-Ramon,
and Jesus Rodriguez-Otero
PP 3160-3168
TE Electronic structures of Ho_{n}C_{60} clusters (n=1-5): High
electron acceptability of C_{60}
AU Satoshi Nagao, Yuichi Negishi, Akiko Kato, Yoshiaki Nakamura,
Atsushi Nakajima, and Koji Kaya
PP 3169-3172
TE Temperature- and species-dependent quenching of CO B probed by
two-photon laser-induced fluorescence using a picosecond laser
AU T.B.Settersten, A.Dreizler, and R.L.Farrow
PP 3173-3179
TE Coulomb explosion of benzene induced by an intense laser field
AU Seiji Shimizu, Vasilii Zhakhovskii, Fuminobu Sato,
Shinichiro Okihara, Shuji Sakabe, Katsunobu Nishihara,
Yasakazu Izawa, Tomoyuki Yatsuhashi, and Nobuaki Nakashima
PP 3180-3189
TE Coupled cluster study of the energetic and spectroscopic
properties of OPO^{x} (x=O,+1,-1)
AU Joseph S.Francisco
PP 3190-3195
TE High-resolution spectroscopy of the nu_{3} band of WF_{6} and
ReF_{6} in a supersonic jet
AU V.Boudon, M.Rotger, Y.He, H.Hollenstein, M.Quack, and U.Schmitt
PP 3196-3207
TE Characterization of copper clusters through the use of density
functional theory reactivity descriptors
AU Pablo Jaque and Alejandro Toro-Labbe
PP 3208-3218
TE Insights into the stability of silicon cluster ions: Reactive
etching with O_{2}
AU D.E.Bergeron and A.W.Castleman, Jr.
PP 3219-3223
TE Thermal decomposition of ethanol. I. Ab Initio molecular
orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate
constant and product branching ratios
AU J.Park, R.S.Zhu, and M.C.Lin
PP 3224-3231
TE Channel-specific angular distributions of HCl and CH_{3}
products from the reaction of atomic chlorine with stretch-excited methane
AU Zee Hwan Kim, Hans A.Bechtel, and Richard N.Zare
PP 3232-3242
TE Nuclear motion and Breit-Pauli corrections to the diamagnetism
of atomic helium
AU L.W.Bruch and F.Weinhold
PP 3243-3247
TE Fine theoretical spectroscopy using symmetry adapted
cluster-configuration interaction general-R method: Outer- and
inner-valence ionization spectra of CS_{2} and OCS
AU Masahiro Ehara, Mayumi Ishida, and Hiroshi Nakatsuji
PP 3248-3255
TE Br^{-}-H_{2} and I^{-}-H_{2} anion complexes: Infrared spectra
and radial intermolecular potential energy curves
AU D.A.Wild, Z.M.Loh, R.L.Wilson, and E.J.Bieske
PP 3256-3262
TE Experimental study of the DCCl X~^{1}A' state vibrational
structure by dispersed fluorescence spectroscopy
AU Chia-Ling Lee, Mei-Lung Liu, and Bor-Chen Chang
PP 3263-3268
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Excited-state diffusion-influenced reversible
association-dissociation reaction: Brownian dynamics simulation
in three dimensions
AU Changryul Oh, Hyojoon Kim, and Kook Joe Shin
PP 3269-3277
TE Instantaneous normal mode analysis of correlated cluster motions
in hydrogen bonded liquids
AU G.Garberoglio, R.Vallauri, and G.Sutmann
PP 3278-3288
TE Orientational and induced contributions to the depolarized
Rayleigh spectra of liquid and supercooled ortho-terphenyl
AU S.Mossa, G.Ruocco, and M.Sampoli
PP 3289-3295
TE Percolation of water in aqueous solution and liquid-liquid immiscibility
AU A.Oleinikova, I.Brovchenko, A.Geiger, and B.Guillot
PP 3296-3304
TE Further remarks on the heat capacity of the restricted primitive model
AU John Valleau and Glenn Torrie
PP 3305-3309
TE Experimental realization of the Brueschweiler's algorithm in a
homonuclear system
AU Li Xiao, G.L.Long, Hai-Yang Yan, and Yang Sun
PP 3310-3315
TE Medium perturbations on the molecular polarizability calculated
within a localized dipole interaction model
AU Lasse Jensen, Marcel Swart, Piet Th.van Duijnen, and Jaap G.Snijders
PP 3316-3320
TE On the reactivity of NH formed from photoinduced decomposition
of HN_{3} in an Ar matrix at 12 K toward N_{2} and CO: A
combined matrix isolation and quantum chemical study
AU Hans-Joerg Himmel, Markus Junker, and Hansgeorg Schnoeckel
PP 3321-3326
TE Determination of distances between aluminum and spin-1/2 nuclei
using cross polarization with very weak radio-frequency fields
AU Gregor Mali and Venceslav Kaucic
PP 3327-3339
TE High-pressure and thermal properties of gamma-Mg_{2}SiO_{4} from
first-principles calculations
AU P.Piekarz, P.T.Jochym, K.Parlinski, and J.lazewski
PP 3340-3344
Surfaces, Interfaces, and Materials
TE Ion-induced nucleation: Measurement of the effect of embryo's
size and charge state on the critical supersaturation
AU Manuel Gamero-Castan~o and Juan Fernandez de la Mora
PP 3345-3353
TE A model of phase transitions in the system of electro-optical
dipolar chromophores subject to an electric field
AU Yuriy V.Pereverzev, Oleg V.Prezhdo, and Larry R.Dalton
PP 3354-3360
TE S-mixing contributions to the high-order anisotropy terms in the
effective spin Hamiltonian for magnetic clusters
AU E.Liviotti, S.Carretta, and G.Amoretti
PP 3361-3368
TE Phase behavior of films adsorbed on model crystal surfaces
AU A.Patrykiejew, S.Sokolowski, and K.Binder
PP 3369-3382
TE Single molecules as nanoprobes. A study of the Shpol'skii effect
AU M.Matsushita, A.Bloes, Y.Durand, J.Y.P.Butter, J.Schmidt,
and E.J.J.Groenen
PP 3383-3390
TE Forces between chemically patterned plates immersed in binary
liquid mixtures
AU S.D.Overduin and G.N.Patey
PP 3391-3397
TE Structural origins of circular dichroism in surface second
harmonic generation
AU Garth J.Simpson
PP 3398-3410
TE Constrained statistical thermodynamic treatment of friction
AU D.J.Diestler
PP 3411-3424
TE Molecular dynamics description of a layer of water molecules on
a hydrophobic surface
AU M.C.Gordillo and J.Marti
PP 3425-3430
TE Overall rate constants for diffusion and incorporation in
clusters of spheres
AU Shih-Yuan Lu, Yi-Ming Yen, Chin-Yao Tseng, and Heng-Kwong Tsao
PP 3431-3439
TE Monte Carlo simulation on separation and co-crystallization of a
mixture of short polyethylene chains in a thin film
AU Guoqiang Xu and Wayne L.Mattice
PP 3440-3447
TE Rate of diffusion-limited reactions for a fractal aggregate of
reactive spheres
AU Chin-Yao Tseng and Heng-Kwong Tsao
PP 3448-3453
TE Microscopic simulation of structure and dynamics of water and
counterions in a monohydrated montmorillonite
AU V.Marry, P.Turq, T.Cartailler, and D.Levesque
PP 3454-3463
TE Water confined in cylindrical micropores
AU Arjan Giaya and Robert W.Thompson
PP 3464-3475
TE First principles simulations of SiGe for the liquid and amorphous states
AU Eunjung Ko, Manish Jain, and James R.Chelikowsky
PP 3476-3483
TE The formation and ejection of endohedral Cs@C_{60}^{+} by low
energy collisions (35-220 eV) of Cs^{+} ions with surface
adsorbed C_{60} molecules
AU A.Kaplan, A.Bekkerman, B.Tsipinyuk, and E.Kolodney
PP 3484-3491
Polymers, Biopolymers, and Complex Systems
TE A new sequential importance sampling method and its application
to the two-dimensional hydrophobic-hydrophilic model
AU Junni L.Zhang and Jun S.Liu
PP 3492-3498
TE Insight into protein topology from Monte Carlo simulations
AU Philippe Derreumaux
PP 3499-3503
TE Protein crystallization induced by polyethylene glycol: A model
study using apoferritin
AU Shinpei Tanaka and Mitsuo Ataka
PP 3504-3510
TE Statistical geometry of packing defects of lattice chain polymer
from enumeration and sequential Monte Carlo method
AU Jie Liang, Jinfeng Zhang, and Rong Chen
PP 3511-3521
LETTERS TO THE EDITOR
Notes
TE Gibbs ensemble Monte Carlo simulations of coexistence properties
of a polarizable potential model of water
AU Liem X.Dang, Tsun-Mei Chang, and Athanassios Z.Panagiotopoulos
PP 3522-3523
Comments
TE Comment on "Rapid calculation of the Coulomb component of the
stress tensor for three-dimensional systems with two-dimensional
periodicity" [J. Chem. Phys., v.115, 4457 (2001)]
AU Martial Mazars
PP 3524-3525
TE Response to "Comment on `Rapid calculation of the Coulomb
component of the stress tensor for three-dimensional systems
with two-dimensional periodicity'" [J. Chem. Phys., v.117, 3524(2002)]
AU Masaaki Kawata, Masuhiro Mikami, and Umpei Nagashima
PP 3526-3527