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