Journal of Chemical Physics

Journal of Chemical Physics, Vol.108, No.21 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (47 articles)

8761 - 8772	Novel pseudoensembles for simulation of multicomponent phase equilibria Escobedo FA
8773 - 8781	Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution Berweger CD, van Gunsteren WF, Muller-Plathe F
8782 - 8789	The excitation scheme: A new method for calculation of vibrational circular dichroism spectra Bour P, McCann J, Wieser H
8790 - 8798	Numerical evaluation of the internal orbitally resolved chemical hardness tensor: Second order chemical reactivity through thermal density functional theory Grigorov MG, Weber J, Vulliermet N, Chermette H, Tronchet JMJ
8799 - 8803	Electrostatic calculations and multiple time scales in molecular dynamics simulation of flexible molecular systems Procacci P, Marchi M, Martyna GJ
8804 - 8820	Vector parametrization of the N-atom problem in quantum mechanics. I. Jacobi vectors Gatti F, Lung C, Menou M, Justum Y, Nauts A, Chapuisat X
8821 - 8829	Vector parametrization of the N-atom problem in quantum mechanics. II. Coupled-angular-momentum spectral representations for four-atom systems Gatti F, Lung C, Menou M, Chapuisat X
8830 - 8837	Self consistent Ornstein-Zernike approximation compared with exact results for lattice gases in one and two dimensions Hoye JS, Borge A
8838 - 8847	Spin contamination in quantum Monte Carlo wave functions Huang CJ, Filippi C, Umrigar CJ
8848 - 8858	An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li-4 and Li-5(+) Weht RO, Kohanoff J, Estrin DA, Chakravarty C
8859 - 8863	Fourier transform millimeter-wave spectroscopy of the HCS radical in the (2)A ' ground electronic state Habara H, Yamamoto S, Ochsenfeld C, Head-Gordon M, Kaiser RI, Yuan YT
8864 - 8869	Delayed ionization in transition metal-carbon clusters: Further evidence for the role of thermionic emission Kooi SE, Castleman AW
8870 - 8877	Semiclassical initial value representation for rotational degrees of freedom: The tunneling dynamics of HCl dimer Sun X, Miller WH
8878 - 8883	Microwave measurements of rhenium quadrupole coupling in cyclopentadienyl rhenium tricarbonyl Drouin BJ, Cassak PA, Kukolich SG
8884 - 8890	Far-infrared spectra and two-dimensional potential energy surfaces for the out-of-plane ring vibrations of tetrahydrofuran-3-one in its S-0 and S-1(n,pi*) electronic states Lee S, Meinander N, Sagear P, Nath DN, Laane J
8891 - 8898	High-resolution visible laser spectroscopy of the (B)over-tilde(2)B(1)-(X)over-tilde(2)A(1) transition of CaNH2 Morbi Z, Zhao CF, Hepburn JW, Bernath PF
8899 - 8921	Hyperspherical elliptic coordinates for the theory of light atom transfer reactions in atom-diatom collisions Tolstikhin OI, Nakamura H
8922 - 8930	Quantum mechanical elucidation of reaction mechanisms of heavy-light-heavy systems: Role of potential ridge Nobusada K, Tolstikhin OI, Nakamura H
8931 - 8943	Absorption cross section of NO2 by the reflection method from ab initio calculations involving the three low lying electronic states Lievin J, Delon A, Jost R
8944 - 8949	Experimental evidence for K-conservation in the dissociation of singlet ketene Mellinger A, Ashikhmin MV, Moore CB
8950 - 8956	Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6 Chong DP, Hu CH
8957 - 8963	Ab initio and density functional theory calculations on the protonated species of As-4 clusters Alcami M, Mo O, Yanez M
8964 - 8975	Infrared predissociation spectra of Ne-n-HN2+ clusters (n=1-5) Nizkorodov SA, Meuwly M, Maier JP, Dopfer O, Bieske EJ
8976 - 8982	Collision cross section of rotational transition caused by the dipole-quadrupole interaction between CHF3 and nonpolar molecules Gierszal S, Galica J, Mis-Kuzminska E
8983 - 8988	Molecular femtosecond excitation described within the Gaussian wave packet approximation Braun M, Metiu H, Engel V
8989 - 8994	Cluster velocity distributions in a vapor at equilibrium Soto R, Cordero P
8995 - 9003	Collisions of O(D-1) with HF, F-2, XeF2, NF3, and CF4: Deactivation and reaction Sorokin VI, Gritsan NP, Chichinin AI
9004 - 9015	Low-energy electron capture in group 14 methyl chlorides and tetrachlorides: Electron transmission and dissociative electron attachment spectra and MS-X alpha calculations Modelli A, Guerra M, Jones D, Distefano G, Tronc M
9016 - 9026	Dynamics of glass-forming liquids. V. On the link between molecular dynamics and configurational entropy Richert R, Angell CA
9027 - 9038	On the observation of propagating sound modes at high momentum transfer in viscous liquids and glasses Ribeiro MCC, Wilson M, Madden PA
9039 - 9049	Molecular dynamics simulations of stretched water: Local structure and spectral signatures Parker ME, Heyes DM
9050 - 9061	Metal ammonia solutions: A lattice model approach Leung K, Csajka FS
9062 - 9068	Molecular dynamics of the alpha-relaxation during crystallization of a low-molecular-weight compound: A real-time dielectric spectroscopy study Dobbertin J, Hannemann J, Schick C, Potter M, Dehne H
9069 - 9085	Kinetic theory of bimolecular reactions in liquid. III. Reversible association-dissociation: A+B reversible arrow C Yang M, Lee S, Shin KJ
9086 - 9097	Thermodynamic and structural properties of the path-integral quantum hard-sphere fluid Sese LM
9098 - 9101	Virial expansion of a non-additive hard-sphere mixture Saija F, Fiumara G, Giaquinta PV
9102 - 9106	Ground-state properties of doped He-3 clusters Garcias F, Serra L, Casas M, Barranco M
9107 - 9113	Nonlocal continuum solvation model with exponential susceptibility kernels Basilevsky MV, Parsons DF
9114 - 9123	Nonlocal continuum solvation model with oscillating susceptibility kernels: A nonrigid cavity model Basilevsky MV, Parsons DF
9124 - 9136	Substrate-induced order in confined nematic liquid-crystal films Gruhn T, Schoen M
9137 - 9143	Photoluminescence from nanosize gold clusters Wilcoxon JP, Martin JE, Parsapour F, Wiedenman B, Kelley DF
9144 - 9149	On the properties of polymer globules in the high density limit Witelski TP, Grosberg AY, Tanaka T
9150 - 9154	Hydrodynamic effects in three-dimensional microphase separation of block copolymers: Dynamic mean-field density functional approach Maurits NM, Zvelindovsky AV, Sevink GJA, van Vlimmeren BAC, Fraaije JGEM
9155 - 9167	Dynamics of linear and branched alkane melts: Molecular dynamics test of theory for long time dynamics Kostov KS, Freed KF, Webb EB, Mondello M, Grest GS
9168 - 9176	Network forming fluids: Integral equations and Monte Carlo simulations Duda Y, Segura CJ, Vakarin E, Holovko MF, Chapman WG
9177 - 9185	A comparative study of dynamics in the nematic and reentrant-nematic phases of 60CB and 60CB/80CB mixture by deuteron nuclear magnetic resonance relaxation Shen XD, Dong RY
9186 - 9187	Isomerization of trans-stilbene: Theory for pressure dependence of the rate Gershinsky G, Pollak E