Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.7 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (65 articles)

2995 - 3002	Classical mapping for second-order quantized Hamiltonian dynamics Prezhdo OV
3003 - 3012	Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4'-cyanobiphenyl (5CB) dimer Amovilli C, Cacelli I, Campanile S, Prampolini G
3013 - 3019	Comparison of various L-2 methods for calculations of radiative association cross sections: Application to collisions of Li with H+ Baccarelli I, Andric L, Grozdanov TP, McCarroll R
3020 - 3026	Improved heat capacity estimator for path integral simulations Glaesemann KR, Fried LE
3027 - 3039	A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble Baeurle SA, Martonak R, Parrinello M
3040 - 3048	Can coupled cluster singles and doubles be approximated by a valence active space model? Beran GJO, Gwaltney SR, Head-Gordon M
3049 - 3058	Pseudopotential hole-particle formalism for excitations in xenon molecules and clusters. I. Theory, atomic and molecular tests Jonin C, Laporte P, Spiegelmann F
3059 - 3073	Pseudopotential hole-particle formalism for excitations in xenon molecules and clusters. II. The electronic structure of Xe-2 Jonin C, Spiegelmann F
3074 - 3080	Functionals of the square kinetic energy density Maximoff SN, Ernzerhof M, Scuseria GE
3081 - 3087	Generalized semirigid vibrating rotor target model for atom-poly reaction: Inclusion of umbrella mode for H+CH4 reaction Wang ML, Zhang JZH
3088 - 3097	Coating and polymerization of C-60 with carbon: A gas phase photodissociation study Pellarin M, Cottancin E, Lerme J, Vialle JL, Broyer M, Tournus F, Masenelli B, Melinon P
3098 - 3102	How much can we learn from nearest neighbor distributions? Schlier C
3103 - 3108	The nuclear quadrupole moment of In-115 from molecular data van Stralen JNP, Visscher L
3109 - 3119	Near-dissociation states and coupled potential curves for the HeN+ complex Soldan P, Hutson JM
3120 - 3131	Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters Bonacic-Koutecky V, Burda J, Mitric R, Ge MF, Zampella G, Fantucci P
3132 - 3138	High-accuracy coupled-cluster computations of bond dissociation energies in SH, H2S, and H2O Peebles LR, Marshall P
3139 - 3148	Rovibrational energy levels of the LiOLi molecule from dispersed fluorescence and stimulated emission pumping studies Bellert D, Winn DK, Breckenridge WH
3149 - 3159	Intermolecular vibrations of large ammonia clusters from helium atom scattering Beu TA, Steinbach C, Buck U
3160 - 3168	Computational study of the dissociation of H-X acids (X=F, Cl, Br, I) in water clusters Cabaleiro-Lago EM, Hermida-Ramon JM, Rodriguez-Otero J
3169 - 3172	Electronic structures of HonC60 clusters (n=1-5): High electron acceptability of C-60 Nagao S, Negishi Y, Kato A, Nakamura Y, Nakajima A, Kaya K
3173 - 3179	Temperature- and species-dependent quenching of COB probed by two-photon laser-induced fluorescence using a picosecond laser Settersten TB, Dreizler A, Farrow RL
3180 - 3189	Coulomb explosion of benzene induced by an intense laser field Shimizu S, Zhakhovskii V, Sato F, Okihara S, Sakabe S, Nishihara K, Izawa Y, Yatsuhashi T, Nakashima N
3190 - 3195	Coupled cluster study of the energetic and spectroscopic properties of OPOx (x=O,+1,-1) Francisco JS
3196 - 3207	High-resolution spectroscopy of the nu(3) band of WF6 and ReF6 in a supersonic jet Boudon V, Rotger M, He Y, Hollenstein H, Quack M, Schmitt U
3208 - 3218	Characterization of copper clusters through the use of density functional theory reactivity descriptors Jaque P, Toro-Labbe A
3219 - 3223	Insights into the stability of silicon cluster ions: Reactive etching with O-2 Bergeron DE, Castleman AW
3224 - 3231	Thermal decomposition of ethanol. I. Ab Initio molecular orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios Park J, Zhu RS, Lin MC
3232 - 3242	Channel-specific angular distributions of HCl and CH3 products from the reaction of atomic chlorine with stretch-excited methane Kim ZH, Bechtel HA, Zare RN
3243 - 3247	Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium Bruch LW, Weinhold F
3248 - 3255	Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS Ehara M, Ishida M, Nakatsuji H
3256 - 3262	Br--H-2 and I--H-2 anion complexes: Infrared spectra and radial intermolecular potential energy curves Wild DA, Loh ZM, Wilson RL, Bieske EJ
3263 - 3268	Experimental study of the DCCl (X)over-tilde(1)A' state vibrational structure by dispersed fluorescence spectroscopy Lee CL, Liu ML, Chang BC
3269 - 3277	Excited-state diffusion-influenced reversible association-dissociation reaction: Brownian dynamics simulation in three dimensions Oh C, Kim H, Shin KJ
3278 - 3288	Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids Garberoglio G, Vallauri R, Sutmann G
3289 - 3295	Orientational and induced contributions to the depolarized Rayleigh spectra of liquid and supercooled ortho-terphenyl Mossa S, Ruocco G, Sampoli M
3296 - 3304	Percolation of water in aqueous solution and liquid-liquid immiscibility Oleinikova A, Brovchenko I, Geiger A, Guillot B
3305 - 3309	Further remarks on the heat capacity of the restricted primitive model Valleau J, Torrie G
3310 - 3315	Experimental realization of the Bruschweiler's algorithm in a homonuclear system Xiao L, Long GL, Yan HY, Sun Y
3316 - 3320	Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model Jensen L, Swart M, van Duijnen PT, Snijders JG
3321 - 3326	On the reactivity of NH formed from photoinduced decomposition of HN3 in an Ar matrix at 12 K toward N-2 and CO: A combined matrix isolation and quantum chemical study Himmel HJ, Junker M, Schnockel H
3327 - 3339	Determination of distances between aluminum and spin-1/2 nuclei using cross polarization with very weak radio-frequency fields Mali G, Kaucic V
3340 - 3344	High-pressure and thermal properties of gamma-Mg2SiO4 from first-principles calculations Piekarz P, Jochym PT, Parlinski K, Lazewski J
3345 - 3353	Ion-induced nucleation: Measurement of the effect of embryo's size and charge state on the critical supersaturation Gamero-Castano M, de la Mora JF
3354 - 3360	A model of phase transitions in the system of electro-optical dipolar chromophores subject to an electric field Pereverzev YV, Prezhdo OV, Dalton LR
3361 - 3368	S-mixing contributions to the high-order anisotropy terms in the effective spin Hamiltonian for magnetic clusters Liviotti E, Carretta S, Amoretti G
3369 - 3382	Phase behavior of films adsorbed on model crystal surfaces Patrykiejew A, Sokolowski S, Binder K
3383 - 3390	Single molecules as nanoprobes. A study of the Shpol'skii effect Matsushita M, Bloess A, Durand Y, Butter JYP, Schmidt J, Groenen EJJ
3391 - 3397	Forces between chemically patterned plates immersed in binary liquid mixtures Overduin SD, Patey GN
3398 - 3410	Structural origins of circular dichroism in surface second harmonic generation Simpson GJ
3411 - 3424	Constrained statistical thermodynamic treatment of friction Diestler DJ
3425 - 3430	Molecular dynamics description of a layer of water molecules on a hydrophobic surface Gordillo MC, Marti J
3431 - 3439	Overall rate constants for diffusion and incorporation in clusters of spheres Lu SY, Yen YM, Tseng CY, Tsao HK
3440 - 3447	Monte Carlo simulation on separation and co-crystallization of a mixture of short polyethylene chains in a thin film Xu GQ, Mattice WL
3448 - 3453	Rate of diffusion-limited reactions for a fractal aggregate of reactive spheres Tseng CY, Tsao HK
3454 - 3463	Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite Marry V, Turq P, Cartailler T, Levesque D
3464 - 3475	Water confined in cylindrical micropores Giaya A, Thompson RW
3476 - 3483	First principles simulations of SiGe for the liquid and amorphous states Ko E, Jain M, Chelikowsky JR
3484 - 3491	The formation and ejection of endohedral Cs@C-60(+) by low energy collisions (35-220 eV) of Cs+ ions with surface adsorbed C-60 molecules Kaplan A, Bekkerman A, Tsipinyuk B, Kolodney E
3492 - 3498	A new sequential importance sampling method and its application to the two-dimensional hydrophobic-hydrophilic model Zhang JL, Liu JS
3499 - 3503	Insight into protein topology from Monte Carlo simulations Derreumaux P
3504 - 3510	Protein crystallization induced by polyethylene glycol: A model study using apoferritin Tanaka S, Ataka M
3511 - 3521	Statistical geometry of packing defects of lattice chain polymer from enumeration and sequential Monte Carlo method Liang J, Zhang JF, Chen R
3522 - 3523	Gibbs ensemble Monte Carlo simulations of coexistence properties of a polarizable potential model of water Dang LX, Chang TM, Panagiotopoulos AZ
3524 - 3525	Comment on "Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity" [J. Chem. Phys. 115, 4457 (2001)] Mazars M
3526 - 3527	Response to "Comment on'Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity' " [J. Chem. Phys. 117, 3524 (2002)] Kawata M, Mikami M, Nagashima U