The Journal of Chemical Physics, 2003, V 119, N 15, October 15.

COMMUNICATIONS


TE A molecular picture of hydrophilic and hydrophobic interactions
   from ab initio density functional theory calculations
AU Sheng Meng, E.G.Wang, and Shiwu Gao
PP 7617-7620

ARTICLES

Theoretical Methods and Algorithms

TE Calculation of ionic charging free energies in simulation
   systems with atomic charges, dipoles, and quadrupoles
AU David H.Herce, Thomas Darden, and Celeste Sagui
PP 7621-7632

TE Curvature of interatomic surfaces. I. Fundamentals
AU A.Martin Pendas and V.Luan~a
PP 7633-7642

TE Curvature of interatomic surfaces. II. Origin and systematics
AU A.Martin Pendas and V.Luan~a
PP 7643-7650

TE Density matrix search using direct inversion in the iterative
   subspace as a linear scaling alternative to diagonalization in
   electronic structure calculations
AU Xiaosong Li, John M.Millam, Gustavo E.Scuseria,
   Michael J.Frisch, and H.Bernhard Schlegel
PP 7651-7658

TE Spin-dependent pseudopotentials in the solid-state environment:
   Applications to ferromagnetic and antiferromagnetic metals
AU Vincent Cocula, Frank Starrost, Stuart C.Watson, and
   Emily A.Carter
PP 7659-7671

TE Efficient real-space configuration-interaction method for the
   simulation of multielectron mixed quantum and classical
   nonadiabatic molecular dynamics in the condensed phase
AU Ross E.Larsen and Benjamin J.Schwartz
PP 7672-7684

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Solvent rearrangement for an excited electron of
   I^{-}(H_{2}O)_{6}: Analog to structural rearrangement of
   e^{-}(H_{2}O)_{6}
AU Han Myoung Lee, Seung Bum Suh, and Kwang S.Kim
PP 7685-7692

TE Inner-valence states of O_{2}^{+} and dissociation dynamics
   studied by threshold photoelectron spectroscopy and a
   configuration interaction calculation
AU Yasumasa Hikosaka, Tomohiro Aoto, Richard I.Hall, Kenji Ito,
   Ryo Hirayama, Norifumi Yamamoto, and Eisaku Miyoshi
PP 7693-7700

TE H and CH_{3} eliminations in the photodissociation of
   chlorotoluene
AU Ming-Fu Lin, Cheng-Liang Huang, Vadim V.Kislov, A.M.Mebel,
   Yuan T.Lee, and Chi-Kung Ni
PP 7701-7704

TE H-substituted anionic carbon clusters C_{n}H^{-} (n<=10):
   Density functional studies and experimental observations
AU L.Pan, B.K.Rao, A.K.Gupta, G.P.Das, and P.Ayyub
PP 7705-7713

TE Electron attachment to CO_{2} clusters
AU Thomas Sommerfeld and Tobias Posset
PP 7714-7724

TE Structures, energies, and spectra of aqua-silver (I) complexes
AU Eun Cheol Lee, Han Myoung Lee, P.Tarakeshwar, and Kwang S.Kim
PP 7725-7736

TE Polarizability anisotropies of rare gas van der Waals dimers
   studied by laser-induced molecular alignment
AU Shinichirou Minemoto, Haruka Tanji, and Hirofumi Sakai
PP 7737-7740

TE A one-photon laser induced fluorescence and a sequential
   two-photon optical-optical double resonance excitation study of
   the vibrational structure of the B~ ^{1}A_{1}(pipi^{*}) state of
   thiophosgene, Cl_{2}CS
AU Takashige Fujiwara, Edward C.Lim, and David C.Moule
PP 7741-7748

TE The Ar-HCCCN van der Waals complex: Microwave spectroscopy and
   coupled cluster calculations
AU Aiko Huckauf, Wolfgang Jaeger, Peter Botschwina, and
   Rainer Oswald
PP 7749-7755

TE Singular value decomposition approach for the approximate
   coupled-cluster method
AU Tomoko Kinoshita, Osamu Hino, and Rodney J.Bartlett
PP 7756-7762

TE Ionization of the xenon fluorides
AU Christian Buth, Robin Santra, and Lorenz S.Cederbaum
PP 7763-7771

TE Investigation of some Rydberg states of ketene by two-photon
   resonance-enhanced multiphoton ionization spectroscopy
AU Shiliang Wang, Yujun Shi, Stephane Denommee, Benoit Simard, and
   Yuan-Pern Lee
PP 7772-7784

TE The vibration-rotation emission spectrum of MgH_{2}
AU A.Shayesteh, D.R.T.Appadoo, I.Gordon, and P.F.Bernath
PP 7785-7788

TE Vacuum ultraviolet laser pulsed field ionization photoelectron
   study of trans-2-butene
AU H.K.Woo, K.-C.Lau, Jiping Zhan, C.Y.Ng, Chi-Lun Li, Wai-Kee Li,
   and Philip M.Johnson
PP 7789-7799

TE Global minima for rare gas clusters containing one alkali metal
   ion
AU Javier Hernandez-Rojas and David J.Wales
PP 7800-7804

TE Laser-induced fluorescence and fluorescence depletion
   spectroscopy of SCCS^{-}
AU Masakazu Nakajima, Yu Yoneda, Yoshihiro Sumiyoshi,
   Takashi Nagata, and Yasuki Endo
PP 7805-7813

TE The ground and excited state potential energy surfaces of
   nitromethane related to its dissociation dynamics after
   excitation at 193 nm
AU Juan F.Arenas, Juan C.Otero, Daniel Pelaez, and Juan Soto
PP 7814-7823

TE The dissociation adiabaticity parameter and the strong field
   dissociation of H_{2}^{+}
AU Jeffrey T.Paci and David M.Wardlaw
PP 7824-7837

TE Global ab initio potential energy surfaces for the lowest three
   doublet states (1 ^{2}A', 2 ^{2}A', and 1 ^{2}A") of the BrH_{2}
   system
AU Yuzuru Kurosaki and Toshiyuki Takayanagi
PP 7838-7856

TE Delayed ionization of the zirconium Met-Car, Zr_{8}C_{12}
AU J.R.Stairs, K.M.Davis, S.J.Peppernick, and A.W.Castleman, Jr.
PP 7857-7863

TE The role of triplet states in the long wavelength absorption
   region of bromine nitrate
AU Kirk A.Peterson, Yumin Li, Joseph S.Francisco, Peng Zou,
   Charles Edwin Webster, Lisa M.Perez, Michael B.Hall, and
   Simon W.North
PP 7864-7870

TE A detailed study of the dynamics of the O(^{1}D)+HCl-->OH+Cl,
   ClO+H reactions
AU Teresa Martinez, Maria Luz Hernandez, Jose Maria Alvarin~o,
   F.J.Aoiz, and V.Saez Rabanos
PP 7871-7886

TE Dissociative electron attachment to nitroethane: C_{2}H_{5}NO_{2}
AU A.Pelc, W.Sailer, S.Matejcik, P.Scheier, and T.D.Maerk
PP 7887-7892

TE The NH and ND stretching fundamentals of ^{14}ND_{2}H
AU Marcel Snels, Hans Hollenstein, and Martin Quack
PP 7893-7902

TE Rotational spectroscopy of a weak complex of thiirane and
   ethyne: The identification and properties of a highly nonlinear
   S...H-C hydrogen bond
AU R.C.Batten, G.C.Cole, and A.C.Legon
PP 7903-7912

TE Studies of electron transfer in NaI with pump-probe femtosecond
   photoelectron spectroscopy
AU Yasuki Arasaki, Kazuo Takatsuka, Kwanghsi Wang, and Vincent McKoy
PP 7913-7923

Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation

TE Backfiring and nonannihilation collisions in the
   Belousov-Zhabotinsky medium
AU Jichang Wang and Indervir Mann
PP 7924-7930

TE Dielectric relaxation of lower alcohols in the whole fluid phase
AU Yusuke Hiejima and Makoto Yao
PP 7931-7942

TE Many-spin quantum dynamics during cross polarization in 8CB
AU Ana K.Chattah, Gonzalo A.Alvarez, Patricia R.Levstein,
   Fernando M.Cucchietti, Horacio M.Pastawski, Jesus Raya, and
   Jerome Hirschinger
PP 7943-7951

TE Liquid-vapor criticality in a fluid of charged hard dumbbells
AU Christopher D.Daub, G.N.Patey, and Philip J.Camp
PP 7952-7956

TE Scaling function of the critical binary mixture
   methanol-cyclohexane
AU Ralph Behrends, Udo Kaatze, and Maximilian Schach
PP 7957-7963

TE Quantum mechanical/molecular mechanical studies of a novel
   reaction catalyzed by proton transfers in ambient and
   supercritical states of water
AU H.Takahashi, H.Hashimoto, and T.Nitta
PP 7964-7971

TE Hydrated structure of ammonia-water molecule pair via the free
   energy gradient method: Realization of zero gradient and force
   balance on free energy surfaces
AU Yukihiko Nagae, Yuki Oishi, Norihiro Naruse, and Masataka Nagaoka
PP 7972-7978

TE Semiclassical mode-coupling factorizations of coherent nonlinear
   optical response
AU Thomas la Cour Jansen and Shaul Mukamel
PP 7979-7987

TE Chaotropic effect and preferential binding in a hydrophobic
   interaction model
AU Susanne Moelbert and Paolo De Los Rios
PP 7988-8001

TE Molecular dynamics simulation of molten sodium chlorate
AU Leonardo J.A.Siqueira, Sergio M.Urahata, and Mauro C.C.Ribeiro
PP 8002-8012

TE Coarse-graining description of solid systems at nonzero
   temperature
AU Z.-B.Wu, D.J.Diestler, R.Feng, and X.C.Zeng
PP 8013-8023

TE Continuum level treatment of electronic polarization in the
   framework of molecular simulations of solvation effects
AU I.V.Leontyev, M.V.Vener, I.V.Rostov, M.V.Basilevsky, and
   M.D.Newton
PP 8024-8037

TE Computations of solvation free energies for polyatomic ions in
   water in terms of a combined molecular-continuum approach
AU M.V.Vener, I.V.Leontyev, and M.V.Basilevsky
PP 8038-8046

TE Calorimetric search for a tricritical point in mixtures of
   water, 3-methylpyridine and sodium bromide
AU B.Van Roie, G.Pitsi, and J.Thoen
PP 8047-8051

TE The structure of CaCl_{2} aqueous solutions over a wide range of
   concentration. Interpretation of diffraction experiments via
   molecular simulation
AU Ariel A.Chialvo and J.Michael Simonson
PP 8052-8061

TE Hydrodynamic boundary conditions, the Stokes-Einstein law, and
   long-time tails in the Brownian limit
AU J.R.Schmidt and J.L.Skinner
PP 8062-8068

TE Locally preferred structure in simple atomic liquids
AU S.Mossa and G.Tarjus
PP 8069-8074

TE Two-dimensional infrared correlation spectroscopy as a probe of
   sequential events in the diffusion process of water in
   poly(epsilon-caprolactone)
AU Yun Peng, Peiyi Wu, and Yuliang Yang
PP 8075-8079

Surfaces, Interfaces, and Materials

TE Shear-induced mesostructure in nanoplatelet-polymer networks
AU S.Lin-Gibson, G.Schmidt, H.Kim, C.C.Han, and E.K.Hobbie
PP 8080-8083

TE The dynamics of gas-surface energy exchange in collisions of Ar
   atoms with omega-functionalized self-assembled monolayers
AU B.Scott Day, Shelby F.Shuler, Adonis Ducre, and John R.Morris
PP 8084-8096

TE Simple molecular model for the binding of antibiotic molecules
   to bacterial ion channels
AU Salvador Mafe, Patricio Ramirez, and Antonio Alcaraz
PP 8097-8102

TE Dynamical nature of least stable fluctuation modes of lamellar
   structure observed in a nonionic surfactant/water system
AU Masayuki Imai, Kaori Nakaya, Toshihiro Kawakatsu, and Hideki Seto
PP 8103-8111

Polymers, Biopolymers, and Complex Systems

TE Theory for the force-stretched double-stranded chain molecule
AU Fei Liu, Luru Dai, and Zhong-can Ou-Yang
PP 8112-8123

TE Maximum-entropy calculation of the end-to-end distance
   distribution of force-stretched chains
AU Luru Dai, Fei Liu, and Zhong-can Ou-Yang
PP 8124-8132

TE Adsorption of oppositely charged polyelectrolytes onto a charged
   rod
AU Rene Messina
PP 8133-8139

TE Chain entanglements and fracture energy in interfaces between
   immiscible polymers
AU Leonardo Silvestri, Hugh R.Brown, Stefano Carra, and Sergio Carra
PP 8140-8149

TE Modeling of DNA compaction by polycations
AU R.S.Dias, A.A.C.C.Pais, M.G.Miguel, and B.Lindman
PP 8150-8157

TE Neutron spin-echo investigation of the dynamics of block
   copolymer micelles
AU V.Castelletto, I.W.Hamley, Z.Yang, and W.Haeussler
PP 8158-8161

TE A constrained maximum entropy method in polymer statistics
AU Giovanni La Penna
PP 8162-8174

TE Surface forces induced by ideal equilibrium polymers
AU J.van der Gucht, N.A.M.Besseling, and G.J.Fleer
PP 8175-8188

TE Conformational evolution of initially straight flexible and
   stiff polymers over extended time periods via the scaling law
   methodology
AU P.Dimitrakopoulos
PP 8189-8196

TE Reaching large lengths and long times in polymer dynamics
   simulations
AU A.van Heukelum and G.T.Barkema
PP 8197-8202