The Journal of Chemical Physics, 2004, V 120, N 7, February 15.
COMMUNICATIONS
TE Quantum Monte Carlo for electronic excitations of free-base
porphyrin
AU Alan Aspuru-Guzik, Ouafae El Akramine, Jeffrey C.Grossman, and
William A.Lester, Jr.
PP 3049-3050
TE Reinvestigation of CS_{2} dissociation at 193 nm by means of
product state-selective vacuum ultraviolet laser ionization and
velocity imaging
AU Dadong Xu, Jianhua Huang, and William M.Jackson
PP 3051-3054
TE On the dynamics of coupled Bohmian and phase-space variables: A
new hybrid quantum-classical approach
AU Irene Burghardt and Gerard Parlant
PP 3055-3058
ARTICLES
Theoretical Methods and Algorithms
TE Vibrational zero-point energies and thermodynamic functions
beyond the harmonic approximation
AU Vincenzo Barone
PP 3059-3065
TE On the use of Bennett's acceptance ratio method in
multi-canonical-type simulations
AU Michael K.Fenwick and Fernando A.Escobedo
PP 3066-3074
TE Slow manifold for a bimolecular association mechanism
AU Simon J.Fraser
PP 3075-3085
TE On the efficient path integral evaluation of thermal rate
constants within the quantum instanton approximation
AU Takeshi Yamamoto and William H.Miller
PP 3086-3099
TE Path integral calculation of thermal rate constants within the
quantum instanton approximation: Application to the
H+CH_{4}-->H_{2}+CH_{3} hydrogen abstraction reaction in full
Cartesian space
AU Yi Zhao, Takeshi Yamamoto, and William H.Miller
PP 3100-3107
TE Auxiliary field Monte Carlo for charged particles
AU A.C.Maggs
PP 3108-3118
TE A continuum, ld-script O](N) Monte Carlo algorithm for charged
particles
AU Joerg Rottler and A.C.Maggs
PP 3119-3129
TE Solid-liquid phase coexistence of the Lennard-Jones system
through phase-switch Monte Carlo simulation
AU Jeffrey R.Errington
PP 3130-3141
TE Calculation of electric dipole hypershieldings at the nuclei in
the Hellmann-Feynman approximation
AU Alessandro Soncini, Paolo Lazzeretti, Vebjorn Bakken, and
Trygve Helgaker
PP 3142-3151
TE Calculation of electrostatic and polarization energies from
electron densities
AU Yuguang Ma and Peter Politzer
PP 3152-3157
TE The structure of the second-order reduced density matrix in
density matrix functional theory and its construction from
formal criteria
AU Christian Kollmar and Bernd A.Hes
PP 3158-3171
TE An algorithm for large scale density matrix renormalization
group calculations
AU Garnet Kin-Lic Chan
PP 3172-3178
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Detection of ClSO with time-resolved Fourier-transform infrared
absorption spectroscopy
AU Li-Kang Chu, Yuan-Pern Lee, and Eric Y.Jiang
PP 3179-3184
TE Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the
bond lengths and harmonic frequencies of some first-row diatomic
molecules
AU Shih-I Lu
PP 3185-3188
TE The C_{3}-bending levels of the C_{3}-Ar complex studied by
optical spectroscopy and ab initio calculation
AU Guiqiu Zhang, B.-G.Lin, S.-M.Wen, and Yen-Chu Hsu
PP 3189-3200
TE Intersections of potential energy surfaces of short-lived
states: The complex analogue of conical intersections
AU Sven Feuerbacher, Thomas Sommerfeld, and Lorenz S.Cederbaum
PP 3201-3214
TE Four-color hole burning spectra of phenol/ammonia 1:3 and 1:4
clusters
AU Shun-ichi Ishiuchi, Kota Daigoku, Kenro Hashimoto, and
Masaaki Fujii
PP 3215-3220
TE Ab initio study on the spectroscopy of CuCl_{2}. I. Benchmark
calculations on the X ^{2}Pi_{g}-^{2}Sigma_{g}^{+} transition
AU A.Ramirez-Solis and J.P.Daudey
PP 3221-3228
TE Spin and charge distribution in iron porphyrin models: A coupled
cluster and density-functional study
AU Mikael P.Johansson and Dage Sundholm
PP 3229-3236
TE ^{19}F-^{19}F spin-spin coupling constant surfaces for (HF)_{2}
clusters: The orientation and distance dependence of the sign
and magnitude of J_{F-F}
AU Janet E.Del Bene, Jose Elguero, Ibon Alkorta, Manuel Yan~ez, and
Otilia Mo
PP 3237-3243
TE Disagreement between theory and experiment in the simplest
chemical reaction: Collision energy dependent rotational
distributions for H+D_{2}-->HD(nu'=3,j')+D
AU Andrew E.Pomerantz, Florian Ausfelder, Richard N.Zare,
Stuart C.Althorpe, F.J.Aoiz, Luis Ban~ares, and Jesus F.Castillo
PP 3244-3254
TE Collision energy dependence of the HD(nu'=2) product rotational
distribution of the H+D_{2} reaction in the range 1.30-1.89 eV
AU Florian Ausfelder, Andrew E.Pomerantz, Richard N.Zare,
Stuart C.Althorpe, F.J.Aoiz, Luis Ban~ares, and Jesus F.Castillo
PP 3255-3264
TE Fourier transform millimeter-wave spectroscopy of the ethyl
radical in the electronic ground state
AU Eunsook Kim and Satoshi Yamamoto
PP 3265-3269
TE Experimental and quantum-chemical studies on photoionization and
dissociative photoionization of CH_{2}Br_{2}
AU Su-Yu Chiang, Yung-Sheng Fang, K.Sankaran, and Yuan-Pern Lee
PP 3270-3276
TE Nuclear magnetic shielding and chirality IV. The odd and even
character of the shielding response to a chiral potential
AU Devin N.Sears, Cynthia J.Jameson, and Robert A.Harris
PP 3277-3283
TE Density functional study on the circular dichroism of
photoelectron angular distribution from chiral derivatives of
oxirane
AU M.Stener, G.Fronzoni, D.Di Tommaso, and P.Decleva
PP 3284-3296
TE Third-order Douglas-Kroll relativistic coupled-cluster theory
through connected single, double, triple, and quadruple
substitutions: Applications to diatomic and triatomic hydrides
AU So Hirata, Takeshi Yanai, Wibe A.de Jong, Takahito Nakajima, and
Kimihiko Hirao
PP 3297-3310
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Electron-intramolecular-vibration interactions in positively
charged phenanthrene-edge-type hydrocarbons
AU Takashi Kato and Tokio Yamabe
PP 3311-3322
TE Direct observation of an isopolyhalomethane O-H insertion
reaction with water: Picosecond time-resolved resonance Raman
(ps-TR^{3}) study of the isobromoform reaction with water to
produce a CHBr_{2}OH product
AU Wai Ming Kwok, Cunyuan Zhao, Yun-Liang Li, Xiangguo Guan, and
David Lee Phillips
PP 3323-3332
TE A molecular dynamics study of the dielectric properties of
aqueous solutions of alanine and alanine dipeptide
AU Stefan Boresch, Martin Willensdorfer, and Othmar Steinhauser
PP 3333-3347
TE Transient response of a Brownian particle with general damping
AU L.Y.Chen and Patrick L.Nash
PP 3348-3352
TE Formation of HArF in solid Ar revisited: Are mobile vacancies
involved in the matrix-site conversion at 30 K?
AU Leonid Khriachtchev, Antti Lignell, and Markku Raesaenen
PP 3353-3357
Surfaces, Interfaces, and Materials
TE Sticking of CO to crystalline and amorphous ice surfaces
AU A.Al-Halabi, E.F.van Dishoeck, and G.J.Kroes
PP 3358-3367
TE Ultrafast carrier dynamics in single-walled carbon nanotubes
probed by femtosecond spectroscopy
AU Ying-Zhong Ma, Jens Stenger, Joerg Zimmermann, Sergei M.Bachilo,
Richard E.Smalley, R.Bruce Weisman, and Graham R.Fleming
PP 3368-3373
TE Cooperative radiative and nonradiative effects in K_{2}NaScF_{6}
codoped with V^{3+} and Er^{3+}
AU Christine Reinhard, Karl Kraemer, Daniel A.Biner, and
Hans U.Guedel
PP 3374-3380
TE The efficiency of photolyase and indole complexes to repair DNA
containing dimers of pyrimidine: A theoretical analysis of the
electron transfer reactions
AU Flavia Volcov and Carla Goldman
PP 3381-3386
TE Ab initio study of the alternating current impedance of a
molecular junction
AU Roi Baer, Tamar Seideman, Shahal Ilani, and Daniel Neuhauser
PP 3387-3396
TE Ca@C_{82} isomers: Computed temperature dependency of relative
concentrations
AU Zdenek Slanina, Kaoru Kobayashi, and Shigeru Nagase
PP 3397-3400
TE van der Waals interactions across stratified media
AU R.Podgornik and V.A.Parsegian
PP 3401-3405
TE Time-resolved spectroscopic behavior of Fe_{2}O_{3} and
ZnFe_{2}O_{4} nanocrystals
AU Limin Fu, Zhenyu Wu, Xicheng Ai, Jianping Zhang, Yuxin Nie,
Sishen Xie, Guozhen Yang, and Bingsuo Zou
PP 3406-3413
TE Effect of exchangeable cation on the swelling property of 2:1
dioctahedral smectite-A periodic first principle study
AU Abhijit Chatterjee, Takeo Ebina, Yoshio Onodera, and
Fujio Mizukami
PP 3414-3424
TE "Exact" surface free energies of iron surfaces using a modified
embedded atom method potential and lambda integration
AU Gregory Grochola, Salvy P.Russo, Irene Yarovsky, and Ian K.Snook
PP 3425-3430
TE Melting behavior of one-dimensional zirconium nanowire
AU Li Hui, B.L.Wang, J.L.Wang, and G.H.Wang
PP 3431-3438
TE Fluorescence intensities of chromophores in front of a thin
metal film
AU Krasimir Vasilev, Wolfgang Knoll, and Maximilian Kreiter
PP 3439-3445
TE Monolayer/bilayer transition in Langmuir films of derivatized
gold nanoparticles at the gas/water interface: An x-ray
scattering study
AU Masafumi Fukuto, Ralf K.Heilmann, Peter S.Pershan,
Antonella Badia, and R.Bruce Lennox
PP 3446-3459
Polymers, Biopolymers, and Complex Systems
TE Polymer translocation through a nanopore. II. Excluded volume
effect
AU C.Y.Kong and M.Muthukumar
PP 3460-3466
TE A coarse-grained model and associated lattice Monte Carlo
simulation of the coil-helix transition of a homopolypeptide
AU Yantao Chen, Qi Zhang, and Jiandong Ding
PP 3467-3474
TE Monte Carlo simulations of flexible polyanions complexing with
whey proteins at their isoelectric point
AU R.de Vries
PP 3475-3481
TE Nonlinear rheological behavior associated with structural
transitions in block copolymer solutions via nonequilibrium
molecular dynamics
AU Igor Rychkov and Kenichi Yoshikawa
PP 3482-3488
TE Pressure-induced formation of diblock copolymer "micelles" in
supercritical fluids. A combined study by small angle scattering
experiments and mean-field theory. I. The critical micellization
density concept
AU A.Raudino, F.Lo Celso, A.Triolo, and R.Triolo
PP 3489-3498
TE Pressure-induced formation of diblock copolymer "micelles" in
supercritical fluids. A combined study by small angle scattering
experiments and mean-field theory. II. Kinetics of the
unimer-aggregate transition
AU A.Raudino, F.Lo Celso, A.Triolo, and R.Triolo
PP 3499-3507
TE Correlations in simulated model bilayers
AU J.Stecki
PP 3508-3516
LETTERS TO THE EDITOR
Notes
TE Reassignment of the CH stretching frequency of CHF in the A~
electronic state
AU Klaas Nauta, Joseph S.Guss, Nathan L.Owens, and Scott H.Kable
PP 3517-3518
Errata
TE Erratum: "On the applicability of the step function nonradiative
lifetime model for diffusion controlled reactions" [J. Chem.
Phys., v.119, 8464 (2003)]
AU Marek Litniewski and Jerzy Gorecki
PP 3519
TE Erratum: "Born-Oppenheimer breakdown in a combined-isotopomer
analysis of the A ^{1}Sigma_{u}^{+}-X ^{1}Sigma_{g}^{+} system
of Li_{2}" [J. Chem. Phys., v.117, 9339 (2002)]
AU Xuejun Wang, Jenny Magnes, A.Marjatta Lyyra, Amanda J.Ross,
Francoise Martin, Peter M.Dove, and Robert J.Le Roy
PP 3520