Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.7 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (58 articles)

3049 - 3050	Quantum Monte Carlo for electronic excitations of free-base porphyrin Aspuru-Guzik A, El Akramine O, Grossman JC, Lester WA
3051 - 3054	Reinvestigation of CS2 dissociation at 193 nm by means of product state-selective vacuum ultraviolet laser ionization and velocity imaging Xu DD, Huang JH, Jackson WM
3055 - 3058	On the dynamics of coupled Bohmian and phase-space variables: A new hybrid quantum-classical approach Burghardt I, Parlant G
3059 - 3065	Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation Barone V
3066 - 3074	On the use of Bennett's acceptance ratio method in multi-canonical-type simulations Fenwick MK, Escobedo FA
3075 - 3085	Slow manifold for a bimolecular association mechanism Fraser SJ
3086 - 3099	On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation Yamamoto T, Miller WH
3100 - 3107	Path integral calculation of thermal rate constants within the quantum instanton approximation: Application to the H+CH4 -> H-2+CH3 hydrogen abstraction reaction in full Cartesian space Zhao Y, Yamamoto T, Miller WH
3108 - 3118	Auxiliary field Monte Carlo for charged particles Maggs AC
3119 - 3129	A continuum, O(N) Monte Carlo algorithm for charged particles Rottler J, Maggs AC
3130 - 3141	Solid-liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation Errington JR
3142 - 3151	Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation Soncini A, Lazzeretti P, Bakken V, Helgaker T
3152 - 3157	Calculation of electrostatic and polarization energies from electron densities Ma YG, Politzer P
3158 - 3171	The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria Kollmar C, Hess BA
3172 - 3178	An algorithm for large scale density matrix renormalization group calculations Chan GKL
3179 - 3184	Detection of ClSO with time-resolved Fourier-transform infrared absorption spectroscopy Chu LK, Lee YP, Jiang EY
3185 - 3188	Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules Lu SI
3189 - 3200	The C-3-bending levels of the C-3-Ar complex studied by optical spectroscopy and ab initio calculation Zhang GQ, Lin BG, Wen SM, Hsu YC
3201 - 3214	Intersections of potential energy surfaces of short-lived states: The complex analogue of conical intersections Feuerbacher S, Sommerfeld T, Cederbaum LS
3215 - 3220	Four-color hole burning spectra of phenol/ammonia 1 : 3 and 1 : 4 clusters Ishiuchi S, Daigoku K, Hashimoto K, Fujii M
3221 - 3228	Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X-2 Pi(g)-(2)Sigma(+)(g) transition Ramirez-Solis A, Daudey JP
3229 - 3236	Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study Johansson MP, Sundholm D
3237 - 3243	F-19-F-19 spin-spin coupling constant surfaces for (HF)(2) clusters: The orientation and distance dependence of the sign and magnitude of J(F-F) Del Bene JE, Elguero J, Alkorta I, Yanez M, Mo O
3244 - 3254	Disagreement between theory and experiment in the simplest chemical reaction: Collision energy dependent rotational distributions for H+D-2 -> HD(nu(')=3,j('))+D Pomerantz AE, Ausfelder F, Zare RN, Althorpe SC, Aoiz FJ, Banares L, Castillo JF
3255 - 3264	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 Ausfelder F, Pomerantz AE, Zare RN, Althorpe SC, Aoiz FJ, Banares L, Castillo JF
3265 - 3269	Fourier transform millimeter-wave spectroscopy of the ethyl radical in the electronic ground state Kim E, Yamamoto S
3270 - 3276	Experimental and quantum-chemical studies on photoionization and dissociative photoionization of CH2Br2 Chiang SY, Fang YS, Sankaran K, Lee YP
3277 - 3283	Nuclear magnetic shielding and chirality IV. The odd and even character of the shielding response to a chiral potential Sears DN, Jameson CJ, Harris RA
3284 - 3296	Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane Stener M, Fronzoni G, Di Tommaso D, Decleva P
3297 - 3310	Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides Hirata S, Yanai T, de Jong WA, Nakajima T, Hirao K
3311 - 3322	Electron-intramolecular-vibration interactions in positively charged phenanthrene-edge-type hydrocarbons Kato T, Yamabe T
3323 - 3332	Direct observation of an isopolyhalomethane O-H insertion reaction with water: Picosecond time-resolved resonance Raman (ps-TR3) study of the isobromoform reaction with water to produce a CHBr2OH product Kwok WM, Zhao CY, Li YL, Guan XG, Phillips DL
3333 - 3347	A molecular dynamics study of the dielectric properties of aqueous solutions of alanine and alanine dipeptide Boresch S, Willensdorfer M, Steinhauser O
3348 - 3352	Transient response of a Brownian particle with general damping Chen LY, Nash PL
3353 - 3357	Formation of HArF in solid Ar revisited: Are mobile vacancies involved in the matrix-site conversion at 30 K? Khriachtchev L, Lignell A, Rasanen M
3358 - 3367	Sticking of CO to crystalline and amorphous ice surfaces Al-Halabi A, van Dishoeck EF, Kroes GJ
3368 - 3373	Ultrafast carrier dynamics in single-walled carbon nanotubes probed by femtosecond spectroscopy Ma YZ, Stenger J, Zimmermann J, Bachilo SM, Smalley RE, Weisman RB, Fleming GR
3374 - 3380	Cooperative radiative and nonradiative effects in K2NaScF6 codoped with V3+ and Er3+ Reinhard C, Kramer K, Biner DA, Gudel HU
3381 - 3386	The efficiency of photolyase and indole complexes to repair DNA containing dimers of pyrimidine: A theoretical analysis of the electron transfer reactions Volcov F, Goldman C
3387 - 3396	Ab initio study of the alternating current impedance of a molecular junction Baer R, Seideman T, Ilani S, Neuhauser D
3397 - 3400	Ca@C-82 isomers: Computed temperature dependency of relative concentrations Slanina Z, Kobayashi K, Nagase S
3401 - 3405	van der Waals interactions across stratified media Podgornik R, Parsegian VA
3406 - 3413	Time-resolved spectroscopic behavior of Fe2O3 and ZnFe2O4 nanocrystals Fu LM, Wu ZY, Ai XC, Zhang JP, Nie YX, Xie SS, Yang GZ, Zou BS
3414 - 3424	Effect of exchangeable cation on the swelling property of 2 : 1 dioctahedral smectite - A periodic first principle study Chatterjee A, Ebina T, Onodera Y, Mizukami F
3425 - 3430	"Exact" surface free energies of iron surfaces using a modified embedded atom method potential and lambda integration Grochola G, Russo SP, Yarovsky I, Snook IK
3431 - 3438	Melting behavior of one-dimensional zirconium nanowire Hui L, Wang BL, Wang JL, Wang GH
3439 - 3445	Fluorescence intensities of chromophores in front of a thin metal film Vasilev K, Knoll W, Kreiter M
3446 - 3459	Monolayer/bilayer transition in Langmuir films of derivatized gold nanoparticles at the gas/water interface: An x-ray scattering study Fukuto M, Heilmann RK, Pershan PS, Badia A, Lennox RB
3460 - 3466	Polymer translocation through a nanopore. II. Excluded volume effect Kong CY, Muthukumar M
3467 - 3474	A coarse-grained model and associated lattice Monte Carlo simulation of the coil-helix transition of a homopolypeptide Chen YT, Zhang Q, Ding JD
3475 - 3481	Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point de Vries R
3482 - 3488	Nonlinear rheological behavior associated with structural transitions in block copolymer solutions via nonequilibrium molecular dynamics Rychkov I, Yoshikawa K
3489 - 3498	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 Raudino A, Lo Celso F, Triolo A, Triolo R
3499 - 3507	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 Raudino A, Lo Celso F, Triolo A, Triolo R
3508 - 3516	Correlations in simulated model bilayers Stecki J
3517 - 3518	Reassignment of the CH stretching frequency of CHF in the (A)over-tilde electronic state Nauta K, Guss JS, Owens NL, Kable SH
3519 - 3519	On the applicability of the step function nonradiative lifetime model for diffusion controlled reactions (vol 119, pg 8464, 2003) Litniewski M, Gorecki J
3520 - 3520	Born-Oppenheimer breakdown in a combined-isotopomer analysis of the A(1)Sigma(+)(u)-X (1)Sigma(+)(g) system of Li-2 (vol 117, pg 9339, 2002) Wang XJ, Magnes J, Lyyra AM, Ross AJ, Martin F, Dove PM, Le Roy RJ