The Journal of Chemical Physics, 2003, V 119, N 17, November 1.

COMMUNICATIONS


TE Circular dichroism in the photoelectron angular distribution
   from randomly oriented enantiomers of camphor
AU Gustavo A.Garcia, Laurent Nahon, Mogens Lebech,
   Jean-Christophe Houver, Danielle Dowek, and Ivan Powis
PP 8781-8784

TE Influence of vibrational excitation on the reaction
   Li(2 ^{2}P_{J})+H_{2}(v=1)-->LiH(X ^{1}Sigma^{+})+H
AU Jye-Jong Chen and King-Chuen Lin
PP 8785-8789

TE Classical and quasiclassical spectral analysis of CH_{5}^{+}
   using an ab initio potential energy surface
AU Alex Brown, Bastiaan J.Braams, Kurt Christoffel, Zhong Jin, and
   Joel M.Bowman
PP 8790-8793

ARTICLES

Theoretical Methods and Algorithms

TE Localized-density-matrix implementation of time-dependent
   density-functional theory
AU Chi Yung Yam, Satoshi Yokojima, and GuanHua Chen
PP 8794-8803

TE Using force fields methods for locating transition structures
AU Frank Jensen
PP 8804-8808

TE Resonant nonlinear polarizabilities in the time-dependent
   density functional theory
AU S.Tretiak and V.Chernyak
PP 8809-8823

TE Canard phenomenon and localization of oscillations in the
   Belousov-Zhabotinsky reaction with global feedback
AU Horacio G.Rotstein, Nancy Kopell, Anatol M.Zhabotinsky, and
   Irving R.Epstein
PP 8824-8832

TE Exponential variational expansion in relative coordinates for
   highly accurate bound state calculations in four-body systems
AU Frank E.Harris, Alexei M.Frolov, and Vedene H.Smith, Jr.
PP 8833-8841

TE Preconditioned iterative minimization for linear-scaling
   electronic structure calculations
AU Arash A.Mostofi, Peter D.Haynes, Chris-Kriton Skylaris, and
   Mike C.Payne
PP 8842-8848

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

TE The carbon pentamer dication C_{5}^{2+}: Toward thermochemical
   stability
AU H.Hogreve and A.F.Jalbout
PP 8849-8853

TE Theoretical study of photoinduced electron transfer from
   tetramethylethylene to tetracyanoethylene
AU Hai-Bo Yi, Xiao-Hui Duan, Jin Yong Lee, Han Myoung Lee,
   Xiang-Yuan Li, and Kwang S.Kim
PP 8854-8863

TE Competition between photodetachment and photodissociation in
   O_{2}^{-}
AU Laura Dinu, Gerrit C.Groenenboom, and Wim J.van der Zande
PP 8864-8872

TE Potential energy surfaces and bound states for the open-shell
   van der Waals cluster Br-HF
AU Markus Meuwly and Jeremy M.Hutson
PP 8873-8881

TE Zero electron kinetic energy photoelectron spectroscopy and
   density functional theory calculations of gallium-methylamine
   complexes
AU Shenggang Li, Jason F.Fuller, Bradford R.Sohnlein, and
   Dong-Sheng Yang
PP 8882-8889

TE Hyperpolarization transfer from parahydrogen to deuterium via
   carbon-13
AU Silvio Aime, Roberto Gobetto, Francesca Reineri, and Daniel Canet
PP 8890-8896

TE Ab initio studies of ClO_{x} reactions. IX. Combination and
   disproportionation reactions of ClO and s-ClO_{3} radicals
AU Z.F.Xu and M.C.Lin
PP 8897-8904

TE Separation of a benzene and nitric oxide mixture by a molecule
   prism
AU Bum Suk Zhao, Sung Hyup Lee, Hoi Sung Chung, Sungu Hwang,
   Wee Kyung Kang, Bretislav Friedrich, and Doo Soo Chung
PP 8905-8909

TE Fluorescence detected microwave Stark effect measurements in
   excited vibrational states of H_{2}CO
AU Patrice Theule, Andrea Callegari, Thomas R.Rizzo, and J.S.Muenter
PP 8910-8915

TE Heteronuclear coherence transfer in solid-state nuclear magnetic
   resonance using a gamma-encoded transferred echo experiment
AU Morten Bjerring, Jimmy Tonners Rasmussen,
   Robert Schultz Krogshave, and Niels Chr.Nielsen
PP 8916-8926

TE Water dimer hydrogen bond stretch, donor torsion overtone, and
   "in-plane bend" vibrations
AU Frank N.Keutsch, Linda B.Braly, Mac G.Brown, Heather A.Harker,
   Poul B.Petersen, Claude Leforestier, and Richard J.Saykally
PP 8927-8937

TE Threshold ion-pair production spectroscopy of HCl/DCl:
   Born-Oppenheimer breakdown in HCl and HCl^{+} and dynamics of
   photoion-pair formation
AU Q.J.Hu, T.C.Melville, and J.W.Hepburn
PP 8938-8945

TE Core shell excitation of furan at the O1s and C1s edges: An
   experimental and ab initio study
AU D.Duflot, J.-P.Flament, A.Giuliani, J.Heinesch, and
   M.-J.Hubin-Franskin
PP 8946-8955

TE The double exchange mechanism revisited: An ab initio study of
   the [Ni_{2}(napy)_{4}Br_{2}]^{+} complex
AU Nathalie Guihery and Jean Paul Malrieu
PP 8956-8965

TE A theoretical study of the reaction of O(^{3}P) with an allyl
   radical C_{3}H_{5}
AU Jong-Ho Park, Hohjai Lee, and Jong-Ho Choi
PP 8966-8978

TE Thermodynamics of ammonia activation by iron cluster cations:
   Guided ion beam studies of the reactions of Fe_{n}^{+}
   (n=2-10,14) with ND_{3}
AU Rohana Liyanage, James B.Griffin, and P.B.Armentrout
PP 8979-8995

TE Gas-phase hydrogen atom abstraction reactions of S^{-} with
   H_{2}, CH_{4}, and C_{2}H_{6}
AU Laurence A.Angel, Moses K.Dogbevia, Katarzyna M.Rempala, and
   Kent M.Ervin
PP 8996-9007

TE Ground-state potential energy curves of LiHg, NaHg, and KHg
   revisited
AU Linda Thiel, Hartmut Hotop, and Wilfried Meyer
PP 9008-9020

TE Structural motifs and stability of small argon-nitrogen clusters
AU Jinasena W.Hewage and Francois G.Amar
PP 9021-9029

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

TE On the calculation of vibrational energy relaxation rate
   constants from centroid molecular dynamics simulations
AU Qiang Shi and Eitan Geva
PP 9030-9046

TE Vibrational, single-particle-like, and diffusive dynamics in
   liquid Se, Te, and Te_{50}Se_{50}
AU Ayano Chiba, Yoshinori Ohmasa, and Makoto Yao
PP 9047-9062

TE Intramolecular solvation effects in the S_{N}2 reaction
   Cl^{-}+Cl(CH_{2})_{n}CN
AU Marco Pagliai, Simone Raugei, Gianni Cardini, and
   Vincenzo Schettino
PP 9063-9072

TE Off-resonant two-dimensional fifth-order Raman spectroscopy of
   liquid CS_{2}: Detection of anharmonic dynamics
AU Shinji Saito and Iwao Ohmine
PP 9073-9087

TE Barrier softening near the onset of nonactivated transport in
   supercooled liquids: Implications for establishing detailed
   connection between thermodynamic and kinetic anomalies in
   supercooled liquids
AU Vassiliy Lubchenko and Peter G.Wolynes
PP 9088-9105

TE Relaxation dynamics of charge carriers in mixed alkali fluoride
   glasses
AU S.Ghosh and A.Ghosh
PP 9106-9110

TE Molecular dynamics study of the weakly solvent dependent
   relaxation dynamics following chlorine dioxide photoexcitation
AU Craig Brooksby, Oleg V.Prezhdo, and Philip J.Reid
PP 9111-9120

TE Formation of droplets on nonvolatile soluble particles
AU V.Talanquer and D.W.Oxtoby
PP 9121-9128

TE Influence of cut-off truncation and artificial periodicity of
   electrostatic interactions in molecular simulations of solvated
   ions: A continuum electrostatics study
AU Michael Bergdorf, Christine Peter, and Philippe H.Huenenberger
PP 9129-9144

TE Modeling alkane+perfluoroalkane interactions using all-atom
   potentials: Failure of the usual combining rules
AU W.Song, P.J.Rossky, and M.Maroncelli
PP 9145-9162

TE Nonequilibrium translational effects in evaporation and
   condensation
AU D.Bedeaux, S.Kjelstrup, and J.M.Rubi
PP 9163-9170

Surfaces, Interfaces, and Materials

TE Reorientation and vibrational energy relaxation of pseudohalide
   ions confined in reverse micelle water pools
AU Q.Zhong, A.P.Baronavski, and J.C.Owrutsky
PP 9171-9177

TE Density functional characterization of N_{2} dissociation on the
   step of ruthenium clusters
AU Zexing Cao, Huilin Wan, and Qianer Zhang
PP 9178-9182

TE Towards a first-principles picture of the oxide-water interface
AU Changjun Zhang and Philip J.D.Lindan
PP 9183-9190

TE Displacement of surface arsenic atoms by insertion of oxygen
   atoms into As-Ga backbonds
AU J.Z.Sexton, S.I.Yi, M.Hale, P.Kruse, A.A.Demkov, and A.C.Kummel
PP 9191-9198

TE Molecular structure and hydrophobic solvation thermodynamics at
   an octane-water interface
AU Harshit A.Patel, E.Bruce Nauman, and Shekhar Garde
PP 9199-9206

TE Charge transport in micas: The kinetics of Fe^{II/III} electron
   transfer in the octahedral sheet
AU Kevin M.Rosso and Eugene S.Ilton
PP 9207-9218

TE The role of geometric constraints in amphiphilic self-assembly:
   A Brownian dynamics study
AU Geuorgui K.Bourov and Aniket Bhattacharya
PP 9219-9225

TE Grand canonical Monte Carlo simulation study of water structure
   on hydrophilic mesoporous and plane silica substrates
AU Joeel Puibasset and Roland J.-M.Pellenq
PP 9226-9232

TE Water formation reaction on Pt(111): Near edge x-ray absorption
   fine structure experiments and kinetic Monte Carlo simulations
AU Masanari Nagasaka, Hiroshi Kondoh, Kenta Amemiya, Akira Nambu,
   Ikuyo Nakai, Toru Shimada, and Toshiaki Ohta
PP 9233-9241

TE Investigation of conformational changes of organic molecules
   sorbed in zeolites by proton magnetic resonance spectroscopy
AU Dieter Michel, Andre Pampel, and Joerg Roland
PP 9242-9250

Polymers, Biopolymers, and Complex Systems

TE Aggregation of protein-coated colloidal particles: Interaction
   energy, cluster morphology, and aggregation kinetics
AU Maria Tirado-Miranda, Artur Schmitt, Jose Callejas-Fernandez,
   and Antonio Fernandez-Barbero
PP 9251-9259

TE Theoretical studies of the mechanical unfolding of the muscle
   protein titin: Bridging the time-scale gap between simulation
   and experiment
AU Pai-Chi Li and Dmitrii E.Makarov
PP 9260-9268

TE Solute mobility and packing fraction: A new look at the
   Doolittle equation for the polymer glass transition
AU Joanne Budzien, John D.McCoy, and Douglas B.Adolf
PP 9269-9273

TE Exploring repulsive interactions in a model helical peptide: A
   parallel tempering Monte Carlo study
AU Mayra Ocasio, Johnny R.Maury-Evertsz, Belinda Pastrana-Rios, and
   Gustavo E.Lopez
PP 9274-9279

TE Stokesian dynamics of nonspherical particles, chains, and
   aggregates
AU Ramzi Kutteh
PP 9280-9294

TE Polymer-mediated adhesion: A statistical approach
AU Giuseppe Allegra, Guido Raos, and Carlo Manassero
PP 9295-9307

TE Molecular dynamics simulation of the phase behavior of lamellar
   amphiphilic model systems
AU Hongxia Guo and Kurt Kremer
PP 9308-9320

LETTERS TO THE EDITOR

Errata

TE Erratum: "Photodissociation of LiFH and NaFH van der Waals
   complexes: A semiclassical trajectory study" [J. Chem. Phys.,
   v.115, 7945 (2001)]
AU Ahren W.Jasper, Michael D.Hack, Arindam Chakraborty,
   Donald G.Truhlar, and Piotr Piecuch
PP 9321

TE Erratum: "Long-ranged solvation forces in a fluid with
   short-ranged interactions" [J. Chem. Phys., v.118, 8004 (2003)]
AU Alexander J.Pertsin and Michael Grunze
PP 9322