Journal of Chemical Physics, 2001, V 115, N 9, September 1.

TE A low-scaling method for second order Moller-Plesset calculations
AU Svein Saebo and Peter Pulay
PP 3975-3983

TE Physical significance of second electron-pair moments in
position and momentum spaces
AU Toshikatsu Koga and Hisashi Matsuyama
PP 3984-3991

TE Nuclear magnetic resonance radiation damping in inhomogeneous
radio frequency fields: The toroid cavity detector
AU Konstantin I.Momot and Charles S.Johnson, Jr.
PP 3992-4002

TE Optimized particle-mesh Ewald/multiple-time step integration for
molecular dynamics simulations
AU Paul F.Batcho, David A.Case, and Tamar Schlick
PP 4003-4018



TE Special stability advantages of position-Verlet over
velocity-Verlet in multiple-time step integration
AU Paul F.Batcho and Tamar Schlick
PP 4019-4029

TE Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance
of relativistic effects in DFT calculations
AU Axel Diefenbach and F.Matthias Bickelhaupt
PP 4030-4040

TE Evaluation of the computational methods for electron-impact
total ionization cross sections: Fluoromethanes as benchmarks
AU I.Torres, R.Martinez, M.N.Sanchez Rayo, and F.Castan~o
PP 4041-4050

TE Electron-vibration coupling in time-dependent density-functional
theory: Application to benzene
AU G.F.Bertsch, A.Schnell, and K.Yabana
PP 4051-4054

TE Intermolecular vibrations of 1-naphthol-NH_{3} and
d_{3}-1-naphthol-ND_{3} in the S_{0} and S_{1} states
AU Debora Henseler, Christian Tanner, Hans-Martin Frey, and Samuel Leutwyler
PP 4055-4069

TE Are lithium hydride clusters purely ionic? Study using model
potentials and density-functional theory
AU Marjorie Bertolus, Valerie Brenner, and Philippe Millie
PP 4070-4079

TE Computational formulas for symmetry-forbidden vibronic spectra
and their application to n-pi^{*} transition in neat acetone
AU Y.J.Shiu, M.Hayashi, A.M.Mebel, Yit-Tsong Chen, and S.H.Lin
PP 4080-4094

TE High-resolution energy-selected study of the reaction
CH_{3}X^{+}-->CH_{3}^{+}+X: Accurate thermochemistry for the
CH_{3}X/CH_{3}X^{+} (X=Br, I) system
AU Y.Song, X.-M.Qian, K.-C.Lau, C.Y.Ng, Jianbo Liu, and Wenwu Chen
PP 4095-4104

TE Regularity in chaotic reaction paths III: Ar_{6} local
invariances at the reaction bottleneck
AU Tamiki Komatsuzaki and R.Stephen Berry
PP 4105-4117

TE On the X ^{1}SIGMA^{+} state of KLi
AU F.Martin, P.Crozet, A.J.Ross, M.Aubert-Frecon, P.Kowalczyk,
W.Jastrzebski, and A.Pashov
PP 4118-4124

TE Investigation of structural changes in Ni_{19} and Ni_{23}
induced by adsorption of hydrogen/deuterium and ammonia
AU E.K.Parks, G.C.Nieman, and S.J.Riley
PP 4125-4131

TE Collision-induced electronic energy transfer from v=0 of the
E(0_{g}^{+}) ion-pair state in I_{2}: Collisions with I_{2}(X)
AU Christopher J.Fecko, Miriam A.Freedman, and Thomas A.Stephenson
PP 4132-4138

TE Direct and indirect methods for studying the energetics and dynamics of the 
Auger Doppler effect in femtosecond ultra-fast dissociation
AU O.Bjoerneholm

PP 4139-4149

TE Measuring the predissociation and rotational autoionization of
the vibrationless Rydberg series in ammonia
AU J.B.M.Warntjes and L.D.Noordam
PP 4150-4155

TE On the structure and thermodynamics of heat flow in fluids: A
molecular dynamics study
AU Andras Baranyai
PP 4156-4160

TE A generalized Ornstein-Zernike integral equation study of atomic
impurities in quantum fluids
AU Keiko Shinoda, Shinichi Miura, and Susumu Okazaki
PP 4161-4168

TE Scattering matrix approach to electronic dephasing in long-range
electron transfer
AU Xin-Qi Li and YiJing Yan
PP 4169-4174

TE A molecular dynamics study of structural transitions in small
water clusters in the presence of an external electric field
AU Alice Vegiri and Sergei V.Schevkunov
PP 4175-4185

TE Dielectric relaxation of hydrogen bonded liquids: Mixtures of
monohydric alcohols with n-alkanes
AU Stefan Schwerdtfeger, Frank Koehler, Reinhard Pottel, and Udo Kaatze
PP 4186-4194

TE The Enskog theory for classical vibrational energy relaxation in
fluids with continuous potentials
AU Biman Bagchi, Goundla Srinivas, and Kunimasa Miyazaki
PP 4195-4198

TE Vitrification of emulsified liquid water under pressure
AU Osamu Mishima and Yoshiharu Suzuki
PP 4199-4202

TE Liquid crystal phase formation for the linear tangent hard
sphere model from Monte Carlo simulations
AU Carlos Vega, Carl McBride, and Luis G.MacDowell
PP 4203-4211

TE Ultrafast dichroism spectroscopy of anthracene in solution. I.
Inertial versus diffusive rotation in benzyl alcohol
AU Yunhan Zhang, Mikhail I.Sluch, Mark M.Somoza, and Mark A.Berg
PP 4212-4222

TE Ultrafast dichroism spectroscopy of anthracene in solution. II.
Solvation dynamics from a one-dimensional experiment
AU Yunhan Zhang and Mark A.Berg
PP 4223-4230

TE Ultrafast dichroism spectroscopy of anthracene in solution. III.
Nonpolar solvation dynamics in benzyl alcohol
AU Yunhan Zhang and Mark A.Berg
PP 4231-4238

TE A structural study of the hexafluorobenzene from liquid to supercritical 
conditions using neutron diffraction and molecular dynamics
AU Yann Danten, M.Isabel Cabaco, Thierry Tassaing, and Marcel Besnard
PP 4239-4248

TE Steady-state free precession experiments and exact treatment of
diffusion in a uniform gradient
AU D.E.Freed, U.M.Scheven, L.J.Zielinski, P.N.Sen,

and M.D.Huerlimann
PP 4249-4258

TE Photo-stimulated desorption of rare gas atoms adsorbed on
Si(100) surfaces modified with oxygen and deuterium
AU Kazuya Watanabe and Yoshiyasu Matsumoto
PP 4259-4267

TE Foreign body induced kinetic roughening: Kinetics and observations
AU Xiang Yang Liu and P.Bennema
PP 4268-4274

TE Nonlinear resonance reflection from and transmission through a dense glassy 
system built up of oriented linear Frenkel chains: Two-level model
AU E.Conejero Jarque and V.A.Malyshev
PP 4275-4284

TE Dynamic light scattering study on gelatin aqueous solutions and gels
AU Mitsuhiro Shibayama and Masahiko Okamoto
PP 4285-4291

TE Charge transfer and "band lineup" in molecular electronic
devices: A chemical and numerical interpretation
AU Yongqiang Xue, Supriyo Datta, and Mark A.Ratner
PP 4292-4299

TE Structural and vibrational study of chromium doped elpasolite
crystals Cs_{2}NaAlF_{6}
AU Heloisa N.Bordallo, Robert W.Henning, Lilian P.Sosman, Raul J.M.da Fonseca, 
Armando Dias Tavares, Jr., Khalid M.Hanif, and Geoffrey F.Strouse
PP 4300-4305

TE Adsorption and thermal dehydrogenation of ammonia on Ru(112-bar1)
AU K.Jacobi, Y.Wang, C.Y.Fan, and H.Dietrich
PP 4306-4313

TE Time-resolved two-photon photoemission spectroscopy of image
potential states: A phenomenological approach
AU Solvejg Jorgensen, Mark A.Ratner, and Kurt V.Mikkelsen
PP 4314-4321

TE Ab initio structures and polarizabilities of sodium clusters
AU Leeor Kronik, Igor Vasiliev, Manish Jain, and James R.Chelikowsky
PP 4322-4332

TE Monte Carlo simulation of liquid-crystal alignment and chiral
symmetry-breaking
AU Jianling Xu, Robin L.B.Selinger, Jonathan V.Selinger, and R.Shashidhar
PP 4333-4338

TE Ultrafast dynamics of excitations in conjugated polymers: A
spectroscopic study
AU R.Chang, M.Hayashi, S.H.Lin, J.-H.Hsu, and W.S.Fann
PP 4339-4348

TE Coupled diffusion of segments and counterions in polyelectrolyte
gels and solutions
AU Shigeo Sasaki and F.J.M.Schipper
PP 4349-4354

TE Improved vapor-liquid equilibria predictions for Lennard-Jones
chains from the statistical associating fluid dimer theory:
Comparison with Monte Carlo simulations
AU Felipe J.Blas and Lourdes F.Vega
PP 4355-4358

TE Conformational effects on optical charge transfer in the
emeraldine base form of polyaniline from electroabsorption
measurements and semiempirical calculations
AU Lavanya L.Premvardhan, Sebastian Wachsmann-Hogiu, Linda A.Peteanu,
David J.Yaron, Pen-Cheng Wang, Wei Wang, and Alan G.MacDiarmid
PP 4359-4366

TE Configurational properties of a single semiflexible polyelectrolyte
AU K.Ghosh, Gustavo A.Carri, and M.Muthukumar
PP 4367-4375

TE Thermodynamic and structural properties of Yukawa hard chains
AU Xiao-Yan Wang and Y.C.Chiew
PP 4376-4386



TE Brownian simulations of a network of reptating primitive chains
AU Yuichi Masubuchi, Jun-Ichi Takimoto, Kiyohito Koyama,
Giovanni Ianniruberto, Giuseppe Marrucci, and Francesco Greco
PP 4387-4394

TE Chain folding in polymer melt crystallization studied by dynamic
Monte Carlo simulations
AU Wenbing Hu
PP 4395-4401

LETTERS TO THE EDITOR

TE Gradients of vibrational coordinates from the variation of
coordinates along the path of a particle
AU Janne Pesonen
PP 4402-4403

TE Moment analysis of hydrated electron cluster spectra: Surface or
internal states?
AU David M.Bartels
PP 4404-4405