Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.9 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (51 articles)

3975 - 3983	A low-scaling method for second order Moller-Plesset calculations Saebo S, Pulay P
3984 - 3991	Physical significance of second electron-pair moments in position and momentum spaces Koga T, Matsuyama H
3992 - 4002	Nuclear magnetic resonance radiation damping in inhomogeneous radio frequency fields: The toroid cavity detector Momot KI, Johnson CS
4003 - 4018	Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations Batcho PF, Case DA, Schlick T
4019 - 4029	Special stability advantages of position-Verlet over velocity-Verlet in multiple-time step integration Batcho PF, Schlick T
4030 - 4040	Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance of relativistic effects in DFT calculations Diefenbach A, Bickelhaupt FM
4041 - 4050	Evaluation of the computational methods for electron-impact total ionization cross sections: Fluoromethanes as benchmarks Torres I, Martinez R, Rayo MNS, Castano F
4051 - 4054	Electron-vibration coupling in time-dependent density-functional theory: Application to benzene Bertsch GF, Schnell A, Yabana K
4055 - 4069	Intermolecular vibrations of 1-naphthol center dot NH3 and d(3)-1-naphthol-ND3 in the S-0 and S-1 states Henseler D, Tanner C, Frey HM, Leutwyler S
4070 - 4079	Are lithium hydride clusters purely ionic? Study using model potentials and density-functional theory Bertolus M, Brenner V, Millie P
4080 - 4094	Computational formulas for symmetry-forbidden vibronic spectra and their application to n-pi* transition in neat acetone Shiu YJ, Hayashi M, Mebel AM, Chen YT, Lin SH
4095 - 4104	High-resolution energy-selected study of the reaction CH3X+-> CH3+X: Accurate thermochemistry for the CH3X/CH3X+ (X=Br, I) system Song Y, Qian XM, Lau KC, Ng CY, Liu JB, Chen WW
4105 - 4117	Regularity in chaotic reaction paths III: Ar-6 local invariances at the reaction bottleneck Komatsuzaki T, Berry RS
4118 - 4124	On the X (1)Sigma(+) state of KLi Martin F, Crozet P, Ross AJ, Aubert-Frecon M, Kowalczyk P, Jastrezbski W, Pashov A
4125 - 4131	Investigation of structural changes in Ni-19 and Ni-23 induced by adsorption of hydrogen/deuterium and ammonia Parks EK, Nieman GC, Riley SJ
4132 - 4138	Collision-induced electronic energy transfer from v=0 of the E(0(g)(+)) ion-pair state in I-2: Collisions with I-2(X) Fecko CJ, Freedman MA, Stephenson TA
4139 - 4149	Direct and indirect methods for studying the energetics and dynamics of the Auger Doppler effect in femtosecond ultra-fast dissociation Bjorneholm O
4150 - 4155	Measuring the predissociation and rotational autoionization of the vibrationless Rydberg series in ammonia Warntjes JBM, Noordam LD
4156 - 4160	On the structure and thermodynamics of heat flow in fluids: A molecular dynamics study Baranyai A
4161 - 4168	A generalized Ornstein-Zernike integral equation study of atomic impurities in quantum fluids Shinoda K, Miura S, Okazaki S
4169 - 4174	Scattering matrix approach to electronic dephasing in long-range electron transfer Li XQ, Yan Y
4175 - 4185	A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field Vegiri A, Schevkunov SV
4186 - 4194	Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes Schwerdtfeger S, Kohler F, Pottel R, Kaatze U
4195 - 4198	The Enskog theory for classical vibrational energy relaxation in fluids with continuous potentials Bagchi B, Srinivas G, Miyazaki K
4199 - 4202	Vitrification of emulsified liquid water under pressure Mishima O, Suzuki Y
4203 - 4211	Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations Vega C, McBride C, MacDowell LG
4212 - 4222	Ultrafast dichroism spectroscopy of anthracene in solution. 1. Inertial versus diffusive rotation in benzyl alcohol Zhang YH, Sluch MI, Somoza MM, Berg MA
4223 - 4230	Ultrafast dichroism spectroscopy of anthracene in solution. II. Solvation dynamics from a one-dimensional experiment Zhang YH, Berg MA
4231 - 4238	Ultrafast dichroism spectroscopy of anthracene in solution. III. Nonpolar solvation dynamics in benzyl alcohol Zhang YH, Berg MA
4239 - 4248	A structural study of the hexafluorobenzene from liquid to supercritical conditions using neutron diffraction and molecular dynamics Danten Y, Cabaco MI, Tassaing T, Besnard M
4249 - 4258	Steady-state free precession experiments and exact treatment of diffusion in a uniform gradient Freed DE, Scheven UM, Zielinski LJ, Sen PN, Hurlimann MD
4259 - 4267	Photo-stimulated desorption of rare gas atoms adsorbed on Si(100) surfaces modified with oxygen and deuterium Watanabe K, Matsumoto Y
4268 - 4274	Foreign body induced kinetic roughening: Kinetics and observations Liu XY, Bennema P
4275 - 4284	Nonlinear resonance reflection from and transmission through a dense glassy system built up of oriented linear Frenkel chains: Two-level model Jarque EC, Malyshev VA
4285 - 4291	Dynamic light scattering study on gelatin aqueous solutions and gels Shibayama M, Okamoto M
4292 - 4299	Charge transfer and "band lineup" in molecular electronic devices: A chemical and numerical interpretation Xue YQ, Datta S, Ratner MA
4300 - 4305	Structural and vibrational study of chromium doped elpasolite crystals Cs2NaAlF6 Bordallo HN, Henning RW, Sosman LP, da Fonseca RJM, Tavares AD, Hanif KM, Strouse GF
4306 - 4313	Adsorption and thermal dehydrogenation of ammonia on Ru(1121) Jacobi K, Wang Y, Fan CY, Dietrich H
4314 - 4321	Time-resolved two-photon photoemission spectroscopy of image potential states: A phenomenological approach Jorgensen S, Ratner MA, Mikkelsen KV
4322 - 4332	Ab initio structures and polarizabilities of sodium clusters Kronik L, Vasiliev I, Jain M, Chelikowsky JR
4333 - 4338	Monte Carlo simulation of liquid-crystal alignment and chiral symmetry-breaking Xu JL, Selinger RLB, Selinger JV, Shashidhar R
4339 - 4348	Ultrafast dynamics of excitations in conjugated polymers: A spectroscopic study Chang R, Hayashi M, Lin SH, Hsu JH, Fann WS
4349 - 4354	Coupled diffusion of segments and counterions in polyelectrolyte gels and solutions Sasaki S, Schipper FJM
4355 - 4358	Improved vapor-liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations Blas FJ, Vega LF
4359 - 4366	Conformational effects on optical charge transfer in the emeraldine base form of polyaniline from electroabsorption measurements and semiempirical calculations Premvardhan LL, Wachsmann-Hogiu S, Peteanu LA, Yaron DJ, Wang PC, Wang W, MacDiarmid AG
4367 - 4375	Configurational properties of a single semiflexible polyelectrolyte Ghosh K, Carri GA, Muthukumar M
4376 - 4386	Thermodynamic and structural properties of Yukawa hard chains Wang XY, Chiew YC
4387 - 4394	Brownian simulations of a network of reptating primitive chains Masubuchi Y, Takimoto JI, Koyama K, Ianniruberto G, Marrucci G, Greco F
4395 - 4401	Chain folding in polymer melt crystallization studied by dynamic Monte Carlo simulations Hu WB
4402 - 4403	Gradients of vibrational coordinates from the variation of coordinates along the path of a particle Pesonen J
4404 - 4405	Moment analysis of hydrated electron cluster spectra: Surface or internal states? Bartels DM