The Journal of Chemical Physics, 2003, V 119, N 5, August 1.

ARTICLES

Theoretical Methods and Algorithms

TE Massive thermostatting in isothermal density functional
   molecular dynamics simulations
AU Rene Windiks and Bernard Delley
PP 2481-2487

TE Quantum-classical approximation beyond Redfield theory
AU A.A.Neufeld
PP 2488-2501

TE Molecular dynamics approach to vibrational energy relaxation:
   Quantum-classical versus purely classical nonequilibrium
   simulations
AU A.A.Neufeld, D.Schwarzer, J.Schroeder, and J.Troe
PP 2502-2512

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

TE Thermal electron emission from the hot electronic subsystem of
   vibrationally cold C_{60}
AU K.Hansen, K.Hoffmann, and E.E.B.Campbell
PP 2513-2522

TE Conformations of indan and 2-indanol: A combined study by UV
   laser spectroscopy and quantum chemistry calculation
AU Aloke Das, K.K.Mahato, Sujit S.Panja, and Tapas Chakraborty
PP 2523-2530

TE The interaction of oxygen with small gold clusters
AU Sergey A.Varganov, Ryan M.Olson, Mark S.Gordon, and Horia Metiu
PP 2531-2537

TE Crossed-beam scattering of F+CD_{4}-->DF+CD_{3}(nuNK): The
   integral cross sections
AU Jingang Zhou, Jim J.Lin, Weicheng Shiu, Shih-Chieh Pu, and
   Kopin Liu
PP 2538-2544

TE Ab initio derived analytical fits of the two lowest triplet
   potential energy surfaces and theoretical rate constants for the
   N(^{4}S)+NO(X ^{2}Pi) system
AU P.Gamallo, Miguel Gonzalez, and R.Sayos
PP 2545-2556

TE Laser-induced fluorescence, electronic absorption, infrared and
   Raman spectra, and ab initio calculations of
   1,2-dihydronaphthalene: Investigation of the out-of-plane ring
   modes for the ground and S_{1}(pi,pi^{*}) excited states
AU Daniel Autrey, Zane Arp, Jaebum Choo, and Jaan Laane
PP 2557-2568

TE Instantaneous nonvertical electronic transitions with shaped
   femtosecond laser pulses: Is it possible?
AU Niels E.Henriksen and Klaus B.Moller
PP 2569-2576

TE Formation of ozone: Metastable states and anomalous isotope
   effect
AU Dmitri Babikov, Brian K.Kendrick, Robert B.Walker,
   Russell T Pack, Paul Fleurat-Lesard, and Reinhard Schinke
PP 2577-2589

TE First determination of the NO_{2} A~ ^{2}B_{2} stretching
   frequencies by jet cooled intracavity laser absorption
   spectroscopy around 11 000 cm^{-1}
AU R.Jost, M.Garcia Vergniory, and A.Campargue
PP 2590-2595

TE A realistic multi-sheeted potential energy surface for
   NO_{2}(^{2}A') from the double many-body expansion method and a
   novel multiple energy-switching scheme
AU A.J.C.Varandas
PP 2596-2613

TE Fluorescence spectra of NH_{2} X~ ^{2}B_{1}<--A~ ^{2}A_{1} Sigma
   bands: Experiment and theory
AU Carlo Petrongolo, Haiyan Fan, Ionela Ionescu, David Kuffel, and
   Scott A.Reid
PP 2614-2617

TE Examination of the correlation energy and second virial
   coefficients from accurate ab initio calculations of rare-gas
   dimers
AU Timothy J.Giese, Vanessa M.Audette, and Darrin M.York
PP 2618-2622

TE Perturbational ab initio calculations of relativistic
   contributions to nuclear magnetic resonance shielding tensors
AU Pekka Manninen, Perttu Lantto, Juha Vaara, and Kenneth Ruud
PP 2623-2637

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

TE Integral equation theories for orientionally ordered fluids
AU I.Paci and N.M.Cann
PP 2638-2657

TE Condensed-phase effects on absolute cross sections for
   dissociative electron attachment to CFCs and HCFCs adsorbed on Kr
AU Q.-B.Lu and L.Sanche
PP 2658-2662

TE Selectively observing the amplitude modulation under magic angle
   sample spinning
AU Yun Liu, Gabriela Leu, S.Singer, Pabitra N.Sen, and David G.Cory
PP 2663-2668

TE Electronic transport in disordered n-alkanes: From fluid methane
   to amorphous polyethylene
AU David Cubero, Nicholas Quirke, and David F.Coker
PP 2669-2679

TE Experimental and theoretical characterization of a
   C_{2}H_{2}O_{2}^{+} cation in solid argon
AU Jian Dong, Lei Miao, and Mingfei Zhou
PP 2680-2684

TE Nuclear magnetic shielding and chirality. I. The shielding
   tensor of Xe interacting with Ne helices
AU Devin N.Sears, Cynthia J.Jameson, and Robert A.Harris
PP 2685-2690

TE Nuclear magnetic shielding and chirality. II. The shielding
   tensor of a naked spin in Ne helices
AU Devin N.Sears, Cynthia J.Jameson, and Robert A.Harris
PP 2691-2693

TE Nuclear magnetic shielding and chirality. III. The single
   electron on a helix model
AU Devin N.Sears, Cynthia J.Jameson, and Robert A.Harris
PP 2694-2701

TE Absolute hydration free energies of ions, ion-water clusters,
   and quasichemical theory
AU D.Asthagiri, Lawrence R.Pratt, and H.S.Ashbaugh
PP 2702-2708

TE Two-dimensional vibrational spectroscopy of the amide I band of
   crystalline acetanilide: Fermi resonance, conformational
   substates, or vibrational self-trapping?
AU J.Edler and P.Hamm
PP 2709-2715

TE Equation of state for hard-spheres
AU Mohsen Miandehy and Hamid Modarress
PP 2716-2719

TE Phase diagrams classification of the systems with
   thermoreversible alternating association (the Flory approach)
AU M.V.Thamm and I.Ya.Erukhimovich
PP 2720-2731

TE Spatial correlation in a Lotka-Volterra reaction diffusion
   mechanism
AU Jesper Schmidt Hansen, Soren Toxvaerd, and Eigil L.Prastgaard
PP 2732-2737

TE Conformational distribution functions extracted from residual
   dipolar couplings: A hybrid model based on maximum entropy and
   molecular field theory
AU Baltzar Stevensson, Dick Sandstroem, and Arnold Maliniak
PP 2738-2746

TE Intermolecular Fermi resonance
AU John A.Stride, Paul H.Dallin, and Upali A.Jayasooriya
PP 2747-2752

TE Theoretical study of electronic and solvent reorganization
   associated with a charging process of organic compounds. I.
   Molecular and atomic level description of solvent reorganization
AU Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, and
   Fumio Hirata
PP 2753-2760

TE Modeling of ultrafast electron-transfer processes: Validity of
   multilevel Redfield theory
AU Dassia Egorova, Michael Thoss, Wolfgang Domcke, and Haobin Wang
PP 2761-2773

Surfaces, Interfaces, and Materials

TE Temperature-programmed time of flight secondary ion mass
   spectrometry study of hydration of ammonia and formic acid
   adsorbed on the water-ice surface
AU Ryutaro Souda
PP 2774-2779

TE Kramers' turnover theory for diffusion of Na atoms on a Cu(001)
   surface measured by He scattering
AU R.Guantes, J.L.Vega, S.Miret-Artes, and Eli Pollak
PP 2780-2791

TE Molecular dynamics simulations of crystallization under
   confinement at triple point conditions
AU Luis G.Camara and Fernando Bresme
PP 2792-2800

TE Knudsen self- and Fickian diffusion in rough nanoporous media
AU Kourosh Malek and Marc-Olivier Coppens
PP 2801-2811

TE Dielectric permittivity and electric modulus in
   Bi_{2}Ti_{4}O_{11}
AU Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, W.N.Mei, R.W.Smith,
   and J.R.Hardy
PP 2812-2819

TE Adsorption structure of acetylene on Ge(001): A first-principles
   study
AU Jun-Hyung Cho and Leonard Kleinman
PP 2820-2824

TE Constant-number Monte Carlo simulation of aggregating and
   fragmenting particles
AU W.I.Friesen and T.Dabros
PP 2825-2839

TE Li ion transport in an intercalated polymer electrolyte
AU N.Arun, S.Vasudevan, and K.V.Ramanathan
PP 2840-2848

TE Dynamics of Li ions in an intercalated polymer electrolyte: A
   ^{7}Li nuclear magnetic resonance study
AU N.Arun, S.Vasudevan, and K.V.Ramanathan
PP 2849-2853

TE Eigenstates and transmission coefficients of finite-sized carbon
   nanotubes
AU S.Compernolle, L.Chibotaru, and A.Ceulemans
PP 2854-2873

Polymers, Biopolymers, and Complex Systems

TE Self-assembled aggregates in the gravitational field: Growth and
   nematic order
AU Vladimir A.Baulin
PP 2874-2885

TE Conformation-assisted fluctuation of density and kinetics of
   nucleation in polymer melts
AU Hongge Tan, Bing Miao, and Dadong Yan
PP 2886-2891

TE Two-chamber lattice model for thermodiffusion in polymer
   solutions
AU Jutta Luettmer-Strathmann
PP 2892-2902

TE Towards an anisotropic bead-spring model for ribbonlike
   polymers: Monte Carlo simulations of liquid benzene
AU S.Lorenz, T.R.Walsh, and A.P.Sutton
PP 2903-2907

TE The configurational phase transitions of flexible polymers in
   planar mixed flows near simple shear
AU N.J.Woo and Eric S.G.Shaqfeh
PP 2908-2914

TE Simulation of dense amorphous polymers by generating
   representative atomistic models
AU David Curco and Carlos Aleman
PP 2915-2922

TE Conformational dynamics of phenylene rings in poly(p-phenylene
   vinylene) as revealed by ^{13}C magic-angle-spinning exchange
   nuclear magnetic resonance experiments
AU E.R.deAzevedo, R.W.A.Franco, A.Marletta, R.M.Faria, and
   T.J.Bonagamba
PP 2923-2934

LETTERS TO THE EDITOR

Notes

TE Water's T_{g}-endotherm, sub-T_{g} peak of glasses and T_{g} of
   water
AU G.P.Johari
PP 2935-2937