The Journal of Chemical Physics, 2004, V 121, N 2, July 8.

COMMUNICATIONS

TE Evidence for a bound HeH_{2} halo molecule by diffraction from a
   transmission grating
AU Anton Kalinin, Oleg Kornilov, Lev.Yu Rusin, and J.Peter Toennies
PP 625-627

TE Exploring molecular complexity: Conical intersections and NH_{3}
   photodissociation
AU David R.Yarkony
PP 628-631

TE Tetrasulfur, S_{4}: Rotational spectrum, interchange tunneling,
   and geometrical structure
AU M.C.McCarthy, S.Thorwirth, C.A.Gottlieb, and P.Thaddeus
PP 632-635

ARTICLES

Theoretical Methods and Algorithms

TE Higher order and infinite Trotter-number extrapolations in path
   integral Monte Carlo
AU L.Brualla, K.Sakkos, J.Boronat, and J.Casulleras
PP 636-643

TE Cumulative isomerization probability studied by various
   transition state wave packet methods including the MCTDH
   algorithm. Benchmark: HCN-->CNH isomerization
AU B.Lasorne, F.Gatti, E.Baloitcha, H.-D.Meyer, and
   M.Desouter-Lecomte
PP 644-654

TE Asymptotic correction of the exchange-correlation kernel of
   time-dependent density functional theory for long-range
   charge-transfer excitations
AU Oleg Gritsenko and Evert Jan Baerends
PP 655-660

TE Dissipative quantum dynamics with the surrogate Hamiltonian
   approach. A comparison between spin and harmonic baths
AU David Gelman, Christiane P.Koch, and Ronnie Kosloff
PP 661-671

TE Classical spin and quantum-mechanical descriptions of geometric
   spin frustration
AU Dadi Dai and Myung-Hwan Whangbo
PP 672-680

TE Efficient and reliable numerical integration of
   exchange-correlation energies and potentials
AU Andreas M.Koester, Roberto Flores-Moreno, and J.Ulises Reveles
PP 681-690

TE Potential energy surface discontinuities in local correlation
   methods
AU Nicholas J.Russ and T.Daniel Crawford
PP 691-696

TE Parallel iterative reaction path optimization in ab initio
   quantum mechanical/molecular mechanical modeling of enzyme
   reactions
AU Haiyan Liu, Zhenyu Lu, G.Andres Cisneros, and Weitao Yang
PP 697-706

TE Quantum-classical dynamics of scattering processes in adiabatic
   and diabatic representations
AU Panchanan Puzari, Biplab Sarkar, and Satrajit Adhikari
PP 707-721

TE Non-Hermitian quantum mechanics: Wave packet propagation on
   autoionizing potential energy surfaces
AU N.Moiseyev, S.Scheit, and L.S.Cederbaum
PP 722-725

TE A multidimensional discrete variable representation basis
   obtained by simultaneous diagonalization
AU Richard Dawes and Tucker Carrington, Jr.
PP 726-736

TE Analytical energy gradients for local second-order
   Moller-Plesset perturbation theory using density fitting
   approximations
AU Martin Schuetz, Hans-Joachim Werner, Roland Lindh, and
   Frederick R.Manby
PP 737-750

TE Density functional theory study of H and H_{2} interacting with
   NiAl(110)
AU P.Riviere, H.F.Busnengo, and F.Martin
PP 751-760

TE A simple model for NMR relaxation in the presence of internal
   motions with dynamical coupling
AU Daniel Abergel and Geoffrey Bodenhausen
PP 761-768

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

TE Selective infrared photodissociation of protonated
   para-fluorophenol isomers: Substitution effects in oxonium and
   fluoronium ions
AU Nicola Solca and Otto Dopfer
PP 769-772

TE Free energy perturbation study of water dimer dissociation
   kinetics
AU Yi Ming, Geeling Lai, Chinghang Tong, Robert H.Wood, and
   Douglas J.Doren
PP 773-777

TE On the interconversion pathway of HBO<-->BOH
AU Qian Peng, Yubin Wang, Bing Suo, Qizhen Shi, and Zhenyi Wen
PP 778-782

TE Nonadiabatic alignment of asymmetric top molecules: Rotational
   revivals
AU Mikael D.Poulsen, Emmanuel Peronne, Henrik Stapelfeldt,
   Christer Z.Bisgaard, Simon S.Viftrup, Edward Hamilton, and
   Tamar Seideman
PP 783-791

TE Autoionization and neutral dissociation of superexcited HI
   studied by two-dimensional photoelectron spectroscopy
AU Yasumasa Hikosaka and Koichiro Mitsuke
PP 792-799

TE Some symmetry-induced isotope effects in the kinetics of
   recombination reactions
AU Russell T Pack and Robert B.Walker
PP 800-812

TE Observation of a reactive resonance in the integral cross
   section of a six-atom reaction: F+CHD_{3}
AU Jingang Zhou, Jim J.Lin, and Kopin Liu
PP 813-818

TE The role of dimers in evaporation of small argon clusters
AU Ismo Napari and Hanna Vehkamaeki
PP 819-822

TE Quantum dynamics of vibrationally activated OH-CO reactant
   complexes
AU Yong He, Evelyn M.Goldfield, and Stephen K.Gray
PP 823-828

TE The permanent electric dipole moments of calcium monohydride, CaH
AU T.C.Steimle, Jinhai Chen, and Jamie Gengler
PP 829-834

TE A combined experimental and computational investigation of the
   microscopic external heavy atom effect in van der Waals clusters
AU Richard J.Doyle, Raffaello Da Campo, Peter R.Taylor, and
   Stuart R.Mackenzie
PP 835-840

TE p-benzoquinone-benzene clusters as potential nanomechanical
   devices: A theoretical study
AU T.K.Manojkumar, H.S.Choi, B.H.Hong, P.Tarakeshwar, and K.S.Kim
PP 841-846

TE Taming the rugged landscape: Production, reordering, and
   stabilization of selected cluster inherent structures in the
   X_{13-n}Y_{n} system
AU Dubravko Sabo, J.D.Doll, and David L.Freeman
PP 847-855

TE Phase changes in selected Lennard-Jones X_{13-n}Y_{n} clusters
AU Dubravko Sabo, Cristian Predescu, J.D.Doll, and David L.Freeman
PP 856-867

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

TE Exact solution of the excited-state geminate A^{*}+BC^{*}+D
   reaction with two different lifetimes and quenching
AU Soohyung Park, Kook Joe Shin, and Noam Agmon
PP 868-876

TE Fifth-order contributions to ultrafast spectrally resolved
   vibrational echoes: Heme-CO proteins
AU Ilya J.Finkelstein, Brian L.McClain, and M.D.Fayer
PP 877-885

TE Enhancement of the recollision rate in diffusion-influenced
   reactions in an inhomogeneous medium
AU M.C.Bujan-Nun~ez and M.A.Lopez-Quintela
PP 886-889

TE Subcritical wave instability in reaction-diffusion systems
AU Vladimir K.Vanag and Irving R.Epstein
PP 890-894

TE Application of Lagrangian theorem-based density-functional
   approximation free of adjustable parameters to nonhard-sphere
   fluid
AU Shiqi Zhou
PP 895-901

TE Coherent low-frequency motions of hydrogen bonded acetic acid
   dimers in the liquid phase
AU Karsten Heyne, Nils Huse, Jens Dreyer, Erik T.J.Nibbering,
   Thomas Elsaesser, and Shaul Mukamel
PP 902-913

TE Monte Carlo simulations of critical cluster sizes and nucleation
   rates of water
AU Joonas Merikanto, Hanna Vehkamaeki, and Evgeni Zapadinsky
PP 914-924

TE "Cooperativity blockage" in the mixed alkali effect as revealed
   by molecular-dynamics simulations of alkali metasilicate glass
AU Junko Habasaki, K.L.Ngai, and Yasuaki Hiwatari
PP 925-934

TE Dispersion relations for the convective instability of an
   acidity front in Hele-Shaw cells
AU Desiderio A.Vasquez and A.De Wit
PP 935-941

TE Viscosities of liquid CdTe near melting point from ab initio
   molecular-dynamics calculations
AU Eunjung Ko, M.M.G.Alemany, and James R.Chelikowsky
PP 942-945

TE Chiral exciton wave functions in cylindrical J aggregates
AU Catalin Didraga and Jasper Knoester
PP 946-959

TE Noncatalytic kinetic study on site-selective H/D exchange
   reaction of phenol in sub- and supercritical water
AU Masahito Kubo, Takeyuki Takizawa, Chihiro Wakai,
   Nobuyuki Matubayasi, and Masaru Nakahara
PP 960-969

Surfaces, Interfaces, and Materials

TE Tail molecule dependence of thiolate adsorption on Au(111)
   surface. Theoretical study
AU Shin'ichi Higai, Jun Nara, and Takahisa Ohno
PP 970-972

TE Discrete solution of the electrokinetic equations
AU Fabrizio Capuani, Ignacio Pagonabarraga, and Daan Frenkel
PP 973-986

TE A Ti-V-based bcc phase alloy for use as metal hydride electrode
   with high discharge capacity
AU X.B.Yu, Z.Wu, B.J.Xia, and N.X.Xu
PP 987-990

TE Optical emission from C_{60}-molecule-coupled Si nanocrystallites
AU X.L.Wu, M.X.Liao, S.S.Deng, and G.G.Siu
PP 991-995

TE The structure of calcium-ammonia solutions by neutron diffraction
AU Jonathan C.Wasse, Chris A.Howard, Helen Thompson,
   Neal T.Skipper, Robert G.Delaplane, and Anders Wannberg
PP 996-1004

TE The katoite hydrogarnet Si-free Ca_{3}Al_{2}([OH]_{4})_{3}: A
   periodic Hartree-Fock and B3-LYP study
AU F.Pascale, P.Ugliengo, B.Civalleri, R.Orlando, P.D'Arco, and
   R.Dovesi
PP 1005-1013

TE A density-functional study for the liquid-vapor coexistence
   curve of nitrogen fluid
AU Tomonari Sumi, Hideaki Shirahama, and Hideo Sekino
PP 1014-1019

TE Potential energy surface for an electron transfer reaction
   mediated by a metal adlayer
AU A.K.Mishra and W.Schmickler
PP 1020-1028

TE Optical anisotropy of nanotube suspensions
AU Erik K.Hobbie
PP 1029-1037

TE Theory of bulk, surface and interface phase transition kinetics
   in thin films
AU Ellen H.G.Backus and Mischa Bonn
PP 1038-1049

TE Monte Carlo simulations of antibody adsorption and orientation
   on charged surfaces
AU Jian Zhou, Heng-Kwong Tsao, Yu-Jane Sheng, and Shaoyi Jiang
PP 1050-1057

TE Electromechanical actuation of composite material from carbon
   nanotubes and ionomeric polymer
AU I.A.Levitsky, P.Kanelos, and William B.Euler
PP 1058-1065

TE Combining molecular dynamics and ab initio quantum-chemistry to
   describe electron transfer reactions in electrochemical
   environments
AU David Dominguez-Ariza, Christoph Hartnig, Carmen Sousa, and
   Francesc Illas
PP 1066-1073

TE Charge transfer efficiency in hybrid bulk heterojunction
   composites
AU Erol Kucur, Juergen Riegler, Gerald Urban, and Thomas Nann
PP 1074-1079

Polymers, Biopolymers, and Complex Systems

TE Folding of the GB1 hairpin peptide from discrete path sampling
AU David A.Evans and David J.Wales
PP 1080-1090

TE Internal structure of dendrimers in the melt under shear: A
   molecular dynamics study
AU Jaroslaw T.Bosko, B.D.Todd, and Richard J.Sadus
PP 1091-1096

TE Simple growth models of rigid multifilament biopolymers
AU Evgeny B.Stukalin and Anatoly B.Kolomeisky
PP 1097-1104

TE Nucleation in binary polymer blends: Effects of foreign
   mesoscopic spherical particles
AU Jiafang Wang, Zhen-Gang Wang, and Yuliang Yang
PP 1105-1113

TE Improved theoretical description of protein folding kinetics
   from rotations in the phase space of relevant order parameters
AU A.Baumketner, J.-E.Shea, and Y.Hiwatari
PP 1114-1120

TE The influence of polytypic structures on the M_{011}-->M_{101}
   solid-solid phase transition of n-C_{36}H_{74}: An application
   of the oblique infrared transmission method
AU Hideki Kubota, Fumitoshi Kaneko, Tatsuya Kawaguchi, and
   Masatsugu Kawasaki
PP 1121-1128

TE Chain elongation suppression of cyclic block copolymers in
   lamellar microphase-separated bulk
AU Y.Matsushita, H.Iwata, T.Asari, T.Uchida, G.ten Brinke, and
   A.Takano
PP 1129-1132

TE Conformation studies on sol-gel transition in triblock copolymer
   solutions
AU Yunqi Li, Zhaoyan Sun, Tongfei Shi, and Lijia An
PP 1133-1140

TE Percolation-to-droplets transition during spinodal decomposition
   in polymer blends, morphology analysis
AU I.Demyanchuk, S.A.Wieczorek, and R.Holyst
PP 1141-1147

TE Preferential hydration and the exclusion of cosolvents from
   protein surfaces
AU Seishi Shimizu and Derek J.Smith
PP 1148-1154

TE Distribution functions for filaments under tension
AU David A.Kessler and Yitzhak Rabin
PP 1155-1164

LETTERS TO THE EDITOR

Notes

TE Tracing the phase diagram of the four-site water potential
   (TIP4P)
AU E.Sanz, C.Vega, J.L.F.Abascal, and L.G.MacDowell
PP 1165-1166

Comments

TE Comment on "The incomplete beta function law for parallel
   tempering sampling of classical canonical systems" [J. Chem.
   Phys., v.120, 4119 (2004)]
AU David A.Kofke
PP 1167

Errata

TE Erratum: "Phase coexistence in polydisperse liquid mixtures:
   Beyond the van der Waals approximation" [J. Chem. Phys., v.119,
   7335 (2003)]
AU Yurij V.Kalyuzhnyi and Gerhard Kahl
PP 1168