The Journal of Chemical Physics, 2003, V 119, N 13, October 1.

COMMUNICATIONS


TE Sampling the complex energy landscape of a simple beta-hairpin
AU Guanghong Wei, Philippe Derreumaux, and Normand Mousseau
PP 6403-6406

TE Dissociative chemisorption of methane on Ni(100): Threshold
   energy from CH_{4}(2nu_{3}) eigenstate-resolved sticking
   measurements
AU H.L.Abbott, A.Bukoski, D.F.Kavulak, and I.Harrison
PP 6407-6410

TE Solvation in molecular ionic liquids
AU Y.Shim, Jinsong Duan, M.Y.Choi, and Hyung J.Kim
PP 6411-6414

TE First compounds with argon-carbon and argon-silicon chemical
   bonds
AU Arik Cohen, Jan Lundell, and R.Benny Gerber
PP 6415-6417

TE Water-silica surface interactions: A combined quantum-classical
   molecular dynamic study of energetics and reaction pathways
AU Mao-Hua Du, Andrew Kolchin, and Hai-Ping Cheng
PP 6418-6422

ARTICLES

Theoretical Methods and Algorithms

TE Brownian dynamics simulations on a hypersphere in 4-space
AU Jarl Nissfolk, Tobias Ekholm, and Christer Elvingson
PP 6423-6432

TE Reproducing kernel Hilbert space interpolation methods as a
   paradigm of high dimensional model representations: Application
   to multidimensional potential energy surface construction
AU Tak-San Ho and Herschel Rabitz
PP 6433-6442

TE Approximate one-matrix functionals for the electron-electron
   repulsion energy from geminal theories
AU Jerzy Cioslowski, Katarzyna Pernal, and Marcin Buchowiecki
PP 6443-6447

TE Study of intramolecular electron transfer with a two-state model
   based on the orbital deletion procedure
AU Yirong Mo, Wei Wu, and Qianer Zhang
PP 6448-6456

TE Properties of the exchange hole under an appropriate coordinate
   transformation
AU Jianmin Tao, Michael Springborg, and John P.Perdew
PP 6457-6464

TE Estimating Bohm's quantum force using Bayesian statistics
AU Jeremy B.Maddox and Eric R.Bittner
PP 6465-6474

TE Density functional calculations, using Slater basis sets, with
   exact exchange
AU Mark A.Watson, Nicholas C.Handy, and Aron J.Cohen
PP 6475-6481

TE Hydrodynamic analysis of dynamical tunneling
AU Dmytro Babyuk, Robert E.Wyatt, and John H.Frederick
PP 6482-6488

TE Collective probabilities algorithm for surface hopping
   calculations
AU Adolfo Bastida, Carlos Cruz, Jose Zun~iga, and Alberto Requena
PP 6489-6499

TE Geminal wave functions with Jastrow correlation: A first
   application to atoms
AU Michele Casula and Sandro Sorella
PP 6500-6511

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

TE van der Waals states in ozone and their influence on the
   threshold spectrum of O_{3}(X ^{1}A_{1}). I. Bound states
AU Sergy Yu.Grebenshchikov, Reinhard Schinke, Paul Fleurat-Lessard,
   and Marc Joyeux
PP 6512-6523

TE Ab initio theoretical studies of potential energy surfaces in
   the photodissociation of the vinyl radical. I. A~ state
   dissociation
AU Peng Zhang, Stephan Irle, Keiji Morokuma, and Gregory S.Tschumper
PP 6524-6538

TE ZEKE photoelectron spectroscopy of the silver- and
   copper-ammonia complexes
AU Jun Miyawaki and Ko-ichi Sugawara
PP 6539-6545

TE Femtosecond photon echo measurements of electronic coherence
   relaxation between the X(^{1}Sigma_{g+}) and B(^{3}Pi_{0u+})
   states of I_{2} in the presence of He, Ar, N_{2}, O_{2},
   C_{3}H_{8}
AU Matthew Comstock, Vadim V.Lozovoy, and Marcos Dantus
PP 6546-6553

TE Entrance channel localized states in ozone: Possible application
   to helium nanodroplet isolation spectroscopy
AU Dmitri Babikov
PP 6554-6559

TE Molecular properties of protonated homogeneous and mixed carbon
   oxide and carbon dioxide clusters
AU Jaroslaw J.Szymczak, Szczepan Roszak, Robert W.Gora, and
   Jerzy Leszczynski
PP 6560-6570

TE A theoretical study of vibrational mode coupling in
   H_{5}O_{2}^{+}
AU Jixin Dai, Zlatko Bacic, Xinchuan Huang, Stuart Carter, and
   Joel M.Bowman
PP 6571-6580

TE Accurate prediction of excitation energies to high-lying Rydberg
   electronic states: Rydberg states of acetylene as a case study
AU A.S.Zyubin and A.M.Mebel
PP 6581-6587

TE Ab initio conical intersections for the Na+H_{2} system: A
   four-state study
AU A.Vibok, G.J.Halasz, T.Vertesi, S.Suhai, M.Baer, and J.P.Toennies
PP 6588-6596

TE A spectroscopic and computer simulation study of butanol vapors
AU G.S.Fanourgakis, Y.J.Shi, S.Consta, and R.H.Lipson
PP 6597-6608

TE Eigenspectra calculations using Cartesian coordinates and a
   rotational symmetry adapted Lanczos method
AU Jason Montgomery and Bill Poirier
PP 6609-6619

TE Electron in one-dimensional symmetric and asymmetric double-well
   potentials under intense/superintense laser fields: A numerical
   study based on time-dependent Schroedinger equation
AU Amita Wadehra, Vikas, and B.M.Deb
PP 6620-6628

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

TE Reducing the master equations for noisy chemical reactions
AU Tatsuo Shibata
PP 6629-6634

TE Stochastic unraveling of Redfield master equations and its
   application to electron transfer problems
AU Ivan Kondov, Ulrich Kleinekathoefer, and Michael Schreiber
PP 6635-6646

TE Interplay of computer simulations and x-ray absorption spectra
   in the study of the bromide hydration structure
AU Patrick J.Merkling, Regla Ayala, Jose M.Martinez,
   Rafael R.Pappalardo, and Enrique Sanchez Marcos
PP 6647-6654

TE Hydrogen bond dynamics in liquid methanol
AU Marco Pagliai, Gianni Cardini, Roberto Righini, and
   Vincenzo Schettino
PP 6655-6662

TE A quantum solute-solvent interaction using spectral
   representation technique applied to the electronic structure
   theory in solution
AU Takeshi Yamazaki, Hirofumi Sato, and Fumio Hirata
PP 6663-6670

TE On the structure of boron trifluoride in liquid and
   supercritical phase investigated with neutron diffraction
AU S.E.McLain, J.E.Siewenie, C.J.Benmore, and J.F.C.Turner
PP 6671-6679

TE Unified theory of reversible target reactions
AU Noam Agmon and Alexander V.Popov
PP 6680-6690

TE Molecular simulation of the vapor-liquid coexistence of mercury
AU Gabriele Raabe and Richard J.Sadus
PP 6691-6697

TE Molecular dynamics studies of melting and liquid properties of
   ammonium dinitramide
AU Gustavo F.Velardez, Saman Alavi, and Donald L.Thompson
PP 6698-6708

TE Multiphonon vibrational relaxation in liquids: An exploration of
   the idea and of the problems it causes for molecular dynamics
   algorithms
AU Ao Ma and Richard M.Stratt
PP 6709-6718

Surfaces, Interfaces, and Materials

TE Scanning tunneling microscopy and spectroscopy of gallium oxide
   deposition and oxidation on GaAs(001)-c(2x8)/(2x4)
AU M.J.Hale, S.I.Yi, J.Z.Sexton, A.C.Kummel, and M.Passlack
PP 6719-6728

TE Electronic properties of metal-molecule-metal systems at zero
   bias: A periodic density functional study
AU S.Piccinin, A.Selloni, S.Scandolo, R.Car, and G.Scoles
PP 6729-6735

TE Configuration selection in the simulations of the
   crystallization of short polyethylene chains in a free-standing
   thin film
AU Guoqiang Xu, Heng Lin, and Wayne L.Mattice
PP 6736-6743

TE Ab initio calculations of the adsorption and reaction of
   acetonitrile on Si(001)
AU Jun-Hyung Cho and Leonard Kleinman
PP 6744-6749

TE Structures and aromaticities of carbon-rich semiconductor
   microclusters Ge_{l}Si_{m}C_{n}: An ab initio study
AU Si-Dian Li, Hong-Lang Yu, Hai-Shun Wu, and Zhi-Hao Jin
PP 6750-6752

TE The interactions of Na, NO, and H_{2}O on the graphite (0001)
   surface
AU M.A.Gleeson, K.Martensson, B.Kasemo, D.V.Chakarov, R.Reibke, and
   E.Hasselbrink
PP 6753-6767

TE Dynamics of the spontaneous formation of a planar phospholipid
   bilayer: A new approach by simultaneous electrical and optical
   measurements
AU Hisashi Fujiwara, Masayuki Fujihara, and Takashi Ishiwata
PP 6768-6775

TE Temperature independent physisorption kinetics and adsorbate
   layer compression for Ar adsorbed on Pt(111)
AU Greg A.Kimmel, Mats Persson, Z.Dohnalek, and Bruce D.Kay
PP 6776-6783

TE Structural transformation of methane hydrate from cage clathrate
   to filled ice
AU Takashi Ikeda and Kiyoyuki Terakura
PP 6784-6788

TE Kinetics of diffraction gratings formation in a polymer matrix
   containing azobenzene chromophores: Experiments and Monte Carlo
   simulations
AU Grzegorz Pawlik, Antoni C.Mitus, Andrzej Miniewicz, and
   Francois Kajzar
PP 6789-6801

TE Stabilization of silver nanoparticles in nonanoic acid: A
   temperature activated conformation reaction observed with
   surface enhanced Raman spectroscopy
AU Dale E.Henneke, Gokul Malyavanatham, Desiderio Kovar,
   D.T.O'Brien, M.F.Becker, William T.Nichols, and J.W.Keto
PP 6802-6809

TE Nonequilibrium molecular dynamics simulations of transport and
   separation of supercritical fluid mixtures in nanoporous
   membranes. I. Results for a single carbon nanopore
AU Mahnaz Firouzi, Theodore T.Tsotsis, and Muhammad Sahimi
PP 6810-6822

TE Kinetic phase transitions in the reaction CO+O-->CO_{2} on
   Ir(111) surfaces
AU S.Wehner, F.Baumann, M.Ruckdeschel, and J.Kueppers
PP 6823-6831

TE On the polarization of the green emission of polyfluorenes
AU X.H.Yang, D.Neher, C.Spitz, E.Zojer, J.L.Bredas, R.Guentner, and
   U.Scherf
PP 6832-6839

TE Thermal conductance through molecular wires
AU Dvira Segal, Abraham Nitzan, and Peter Haenggi
PP 6840-6855

TE Heat capacities of quasi-two-dimensional hetero-spin honeycomb
   magnets {NBu_{4}[Cu^{II}Cr^{III}(ox)_{3}]}_{n} and
   {PPh_{4}[Mn^{II}Cr^{III}(ox)_{3}]}_{n} (Bu=n-butyl, Ph=phenyl,
   H_{2}ox=oxalic acid): High-temperature series expansion analysis
AU Takao Hashiguchi, Yuji Miyazaki, Kaori Asano, Motohiro Nakano,
   Michio Sorai, Hiroko Tamaki, Naohide Matsumoto, and Hisashi Okawa
PP 6856-6867

Polymers, Biopolymers, and Complex Systems

TE Isotropic-nematic phase behavior of length-polydisperse hard rods
AU H.H.Wensink and G.J.Vroege
PP 6868-6882

TE Chain and local dynamics of polyisoprene as probed by
   experiments and computer simulations
AU M.Doxastakis, D.N.Theodorou, G.Fytas, F.Kremer, R.Faller,
   F.Mueller-Plathe, and N.Hadjichristidis
PP 6883-6894

TE A reversible fragment assembly method for de novo protein
   structure prediction
AU George Chikenji, Yoshimi Fujitsuka, and Shoji Takada
PP 6895-6903

TE Long lived photoexcitation dynamics in a dendronically
   substituted poly(fluorene)
AU Alexander Pogantsch, Franz P.Wenzl, Ullrich Scherf,
   Andrew C.Grimsdale, Klaus Muellen, and Emil J.W.List
PP 6904-6910

TE Under-wrapped soluble proteins as signals triggering membrane
   morphology
AU Ariel Fernandez and L.Ridgway Scott
PP 6911-6915

TE Monte Carlo simulations and integral equation theory for the
   structure of telechelic polymers
AU Bong June Sung and Arun Yethiraj
PP 6916-6924

TE Entanglement molecular weight and frequency response of sliplink
   networks
AU Yuichi Masubuchi, Giovanni Ianniruberto, Francesco Greco, and
   Giuseppe Marrucci
PP 6925-6930

TE Transverse nuclear spin relaxation due to director fluctuations
   in liquid crystals. II. Second-order contributions of the
   fluctuating director
AU Diego Frezzato, Giorgio J.Moro, and Gerd Kothe
PP 6931-6945

TE Transverse nuclear spin relaxation due to director fluctuations
   in liquid crystals. III. A slow-motional theory for the angular
   dependence in pulsed experiments
AU Diego Frezzato, Gerd Kothe, and Giorgio J.Moro
PP 6946-6958

TE Solution properties of charged quasi-random copolymers: Integral
   equation theory
AU Lubov V.Zherenkova, Pavel G.Khalatur, and Alexei R.Khokhlov
PP 6959-6972

TE Conductivity and microviscosity of electrolyte solutions
   containing polyethylene glycols
AU Kosta S.Stojilkovic, Alexander M.Berezhkovskii,
   Vladimir Yu.Zitserman, and Sergey M.Bezrukov
PP 6973-6978


LETTERS TO THE EDITOR

Notes

TE Generalized Taylor-Aris dispersion analysis of spatially
   periodic lattice Monte Carlo models: Effect of discrete time
AU Kevin D.Dorfman, Gary W.Slater, and Michel G.Gauthier
PP 6979-6980

TE A permeation theory for single-file ion channels:
   Concerted-association/dissociation
AU Peter Hugo Nelson
PP 6981-6982