The Journal of Chemical Physics, 2003, V 118, N 21, 1 June.

COMMUNICATIONS


       Multiple liquid–liquid transitions in supercooled water
      Ivan Brovchenko, Alfons Geiger, and Alla Oleinikova
      pp. 9473-9476

       Transport and focusing of highly
      vibrationally excited NO molecules
      Daniel Matsiev, Jun Chen, Michael Murphy,
      and Alec M. Wodtke
      pp. 9477-9480

       Reduced scaling in electronic
      structure calculations using Cholesky decompositions
      Henrik Koch, Alfredo Sa'nchez de Mera's, and Thomas Bondo Pedersen
      pp. 9481-9484

       Bond-breaking bifurcation states in carbon nanotube fracture
      Traian Dumitrica, Ted Belytscko, and Boris I. Yakobson
      pp. 9485-9488

ARTICLES

Theoretical Methods and Algorithms

       Vibrational analysis for the nuclear–electronic orbital method
      Tzvetelin Iordanov and Sharon Hammes-Schiffer
      pp. 9489-9496

       Second- M?ller–Plesset calculations with dual basis sets
      Krzysztof Wolinski and Peter Pulay
      pp. 9497-9503

       Asymptotic behavior of the exchange-correlation potentials
       from the linear-response Sham–Schlu"ter equation
      Y. M. Niquet, M. Fuchs, and X. Gonze
      pp. 9504-9518

       Dressed basis for highly excited molecular vibrations
      Michael E. Kellman, Mark W. Dow, and Vivian Tyng
      pp. 9519-9527

       Accurate atomization energies and dipole moments from
       Ornstein–Uhlenbeck diffusion quantum Monte Carlo
       calculations for small first-row polyatomic molecules
      Shih-I Lu
      pp. 9528-9532

       Biasing a transition state search to locate multiple reaction pathways
      Baron Peters, WanZhen Liang, Alexis T. Bell, and Arup Chakraborty
      pp. 9533-9541

       Dynamical corrections to quantum transition state theory
      Brian G. Cheney and Hans C. Andersen
      pp. 9542-9551

       Efficient calculation of electron paramagnetic resonance g-tensors
       by multireference configuration interaction sum-over-state
       expansions, using the atomic mean-field spin–orbit method
      Scott Brownridge, Friedrich Grein, Jo"rg Tatchen,
      Martin Kleinschmidt, and Christel M. Marian
      pp. 9552-9562

       A temperature-dependent nudged-elastic-band algorithm
      Ramon Crehuet and Martin J. Field
      pp. 9563-9571

       Vibrational corrections to indirect nuclear spin–spin coupling
       constants calculated by density-functional theory
      Torgeir A. Ruden, Ola B. Lutn?s, Trygve Helgaker, and Kenneth Ruud
      pp. 9572-9581

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

       Vibrational dynamics of deuterium chloride in solid
       nitrogen probed by linear and nonlinear spectroscopy
      M. Broquier, C. Cre'pin, A. Cuisset, H. Dubost,
      J. P. Galaup, and P. Roubin
      pp. 9582-9588

       Structure and electronic spectroscopy of naphthalene–acenaphthene
       van der Waals dimer: Hole-burning, dispersed fluorescence,
       and quantum chemistry calculations
      Aloke Das, Chayan K. Nandi, and Tapas Chakraborty
      pp. 9589-9595

       Theoretical absorption spectrum of the Ar–CO van der Waals complex
      Javier Lo'pez Cacheiro, Berta Ferna'ndez, Thomas Bondo Pedersen,
      and Henrik Koch
      pp. 9596-9607

       Excited states of the 3d transition metal monoxides
      Bing Dai, Kaiming Deng, Jinlong Yang, and Qingshi Zhu
      pp. 9608-9613

       Electronic structure of the 1,3,5-tridehydrobenzene
       triradical in its ground and excited states
      Lyudmila V. Slipchenko and Anna I. Krylov
      pp. 9614-9622

       O–D bond dissociation from the 3s state of deuterated
       hydroxymethyl radical (CH2OD)
      Lin Feng, Andrey V. Demyanenko, and Hanna Reisler
      pp. 9623-9628

       Dynamics of hydrogen–HF complexes in helium nanodroplets
      David T. Moore and Roger E. Miller
      pp. 9629-9636

       Theoretical investigation of the lower bend-stretch
       states of the Cl–H2 anion complex and its isotopomers
      Millard H. Alexander
      pp. 9637-9642

       The bound state spectrum of HOBr up to the dissociation
       limit: Evolution of saddle-node bifurcations
      Tarek Azzam, Reinhard Schinke, Stavros C. Farantos,
      Marc Joyeux, and Kirk A. Peterson
      pp. 9643-9652

       Complete description of linear molecule photoionization
       achieved by vector correlations using the light of a single
       circular polarization
      M. Lebech, J. C. Houver, A. Lafosse, D. Dowek, 
      C. Alcaraz, L. Nahon, and R. R. Lucchese
      pp. 9653-9663

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

       Vibrational spectroscopy of HOD in liquid D2O. 
       IV. Infrared two-pulse photon echoes
      A. Piryatinski, C. P. Lawrence, and J. L. Skinner
      pp. 9664-9671

       Vibrational spectroscopy of HOD in liquid D2O. 
       V. Infrared three-pulse photon echoes
      A. Piryatinski, C. P. Lawrence, and J. L. Skinner
      pp. 9672-9679

       Molecular dynamics study of the effects of voids
       and pressure in defect-nucleated melting simulations
      Paras M. Agrawal, Betsy M. Rice, and Donald L. Thompson
      pp. 9680-9688

       Molecular simulation of a hydrated electron at different
       thermodynamic state points
      Ce'dric Nicolas, Anne Boutin, Bernard Le'vy, and Daniel Borgis
      pp. 9689-9696

       Excluded volume effect on diffusion-influenced reactions in one dimension
      Joonho Park, Hyojoon Kim, and Kook Joe Shin
      pp. 9697-9703

       Spectroscopy of mass-selected VCo and VFe in argon matrices
      Bing Zhao, Haiyan Lu, Ija Likhtina, Joseph Jules, and John R. Lombardi
      pp. 9704-9709

       Isomers of Ge2N2: Production and infrared absorption of GeNNGe in solid N2
      Mohammed Bahou, K. Sankaran, Yu-Jong Wu, Yuan-Pern Lee, 
      David Rayner, and Benoit Simard
      pp. 9710-9718

       Hydration structure and diffusion of ions in supercooled water: Ion size effects
      Snehasis Chowdhuri and Amalendu Chandra
      pp. 9719-9725

       Solvent-mediated interactions and solvation close to fluid–fluid
       phase separation:   A density functional treatment
      A. J. Archer and R. Evans
      pp. 9726-9746

       Theoretical calculations of effective exchange integrals by spin projected
       and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids
      Taku Onishi, Daisuke Yamaki, Kizashi Yamaguchi, and Yu Takano
      pp. 9747-9761

Surfaces, Interfaces, and Materials

       Assessing a microcanonical theory of gas-surface reactivity: Applicability
       to thermal equilibrium, nonequilibrium, and eigenstate-resolved
       dissociation of methane on Ni(100)
      A. Bukoski and I. Harrison
      pp. 9762-9768

       Discrete electron forces in a nanoparticle-tunnel junction system
      Y. Suganuma, P.-E. Trudeau, A.-A. Dhirani, B. Leathem, and B. Shieh
      pp. 9769-9772

       CO adsorption on the multiple-site Ru(11 [2-bar ] 1) surface: 
       The role of bonding competition
      C. Y. Fan, H. P. Bonzel, and K. Jacobi
      pp. 9773-9782

       A simple and realistic model system for studying
       hydrogen bonds in [beta] -sheets
      Jan Rossmeisl, Berit Hinnemann, Karsten W. Jacobsen,
      Jens K. N?rskov, Ole H. Olsen, and Jan T. Pedersen
      pp. 9783-9794

       Molecular dynamics study of shock-induced chemistry in small
       condensed-phase hydrocarbons
      M. L. Elert, S. V. Zybin, and C. T. White
      pp. 9795-9801

       Density distribution for a self-interacting polymer adsorbed
       at an oil–water interface
      Jun Cai and John M. Prausnitz
      pp. 9802-9808

       Thiophene thiol on the Au(111) surface: Size-dependent adsorption study
      Chiranjib Majumder, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
      pp. 9809-9813

       Adsorption of HF and HCl molecules on ice at 190 and 235 K from
       molecular dynamics simulations: Free energy profiles and residence times
      C. Toubin, S. Picaud, P. N. M. Hoang, C. Girardet, R. M. Lynden-Bell, 
      and James T. Hynes
      pp. 9814-9823

       Three-dimensional optical polarization tomography of single molecules
      Michael Prummer, Beate Sick, Bert Hecht, and Urs P. Wild
      pp. 9824-9829

       Hydrodynamic effects on phase separation of binary mixtures
       with reversible chemical reaction
      Yanli Huo, Xiuli Jiang, Hongdong Zhang, and Yuliang Yang
      pp. 9830-9837

       Nucleation and growth of polytypic-layered crystals from
       the network liquid zinc chloride
      Mark Wilson
      pp. 9838-9853

Polymers, Biopolymers, and Complex Systems

       Influence of cross-linking density on volume phase transition
       of liquid crystalline gels in a nematogenic solvent
      Yuko Okuno, Kenji Urayama, and Shinzo Kohjiya
      pp. 9854-9860

       Localizations of junction points of ABC 3-miktoarm star terpolymers
      Xuehao He, Lei Huang, Haojun Liang, and Caiyuan Pan
      pp. 9861-9863

       Writhing geometry of open DNA
      V. Rossetto and A. C. Maggs
      pp. 9864-9874

       Chain model of a magnetorheological suspension in a rotating field
      Sonia Melle and James E. Martin
      pp. 9875-9881

       Fluid–fluid coexistence in colloidal systems with short-ranged
       strongly directional attraction
      Norbert Kern and Daan Frenkel
      pp. 9882-9889

       Kinetics and chemomechanical properties of the F1-ATPase molecular motor
      Ming S. Liu, B. D. Todd, and Richard J. Sadus
      pp. 9890-9898

LETTERS TO THE EDITOR


Errata

       Erratum: "A method for evaluating multicanonical potentia
       l function without iterative refinement: Application to
       conformational sampling of a globular protein in water" 
       [J. Chem. Phys. 118, 4306 (2003)]
      Tohru Terada, Yo Matsuo, and Akinori Kidera
      p. 9899