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Table of contents of journal: The *Journal of chemical physics

Results: 1-25/21026

Authors: Saebo, S Pulay, P
Citation: S. Saebo et P. Pulay, A low-scaling method for second order Moller-Plesset calculations, J CHEM PHYS, 115(9), 2001, pp. 3975-3983

Authors: Koga, T Matsuyama, H
Citation: T. Koga et H. Matsuyama, Physical significance of second electron-pair moments in position and momentum spaces, J CHEM PHYS, 115(9), 2001, pp. 3984-3991

Authors: Momot, KI Johnson, CS
Citation: Ki. Momot et Cs. Johnson, Nuclear magnetic resonance radiation damping in inhomogeneous radio frequency fields: The toroid cavity detector, J CHEM PHYS, 115(9), 2001, pp. 3992-4002

Authors: Batcho, PF Case, DA Schlick, T
Citation: Pf. Batcho et al., Optimized particle-mesh Ewald/multiple-time step integration for moleculardynamics simulations, J CHEM PHYS, 115(9), 2001, pp. 4003-4018

Authors: Batcho, PF Schlick, T
Citation: Pf. Batcho et T. Schlick, Special stability advantages of position-Verlet over velocity-Verlet in multiple-time step integration, J CHEM PHYS, 115(9), 2001, pp. 4019-4029

Authors: Diefenbach, A Bickelhaupt, FM
Citation: A. Diefenbach et Fm. Bickelhaupt, Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance of relativistic effects in DFT calculations, J CHEM PHYS, 115(9), 2001, pp. 4030-4040

Authors: Torres, I Martinez, R Rayo, MNS Castano, F
Citation: I. Torres et al., Evaluation of the computational methods for electron-impact total ionization cross sections: Fluoromethanes as benchmarks, J CHEM PHYS, 115(9), 2001, pp. 4041-4050

Authors: Bertsch, GF Schnell, A Yabana, K
Citation: Gf. Bertsch et al., Electron-vibration coupling in time-dependent density-functional theory: Application to benzene, J CHEM PHYS, 115(9), 2001, pp. 4051-4054

Authors: Henseler, D Tanner, C Frey, HM Leutwyler, S
Citation: D. Henseler et al., Intermolecular vibrations of 1-naphthol center dot NH3 and d(3)-1-naphthol-ND3 in the S-0 and S-1 states, J CHEM PHYS, 115(9), 2001, pp. 4055-4069

Authors: Bertolus, M Brenner, V Millie, P
Citation: M. Bertolus et al., Are lithium hydride clusters purely ionic? Study using model potentials and density-functional theory, J CHEM PHYS, 115(9), 2001, pp. 4070-4079

Authors: Shiu, YJ Hayashi, M Mebel, AM Chen, YT Lin, SH
Citation: Yj. Shiu et al., Computational formulas for symmetry-forbidden vibronic spectra and their application to n-pi* transition in neat acetone, J CHEM PHYS, 115(9), 2001, pp. 4080-4094

Authors: Song, Y Qian, XM Lau, KC Ng, CY Liu, JB Chen, WW
Citation: Y. Song et al., High-resolution energy-selected study of the reaction CH3X+-> CH3+X: Accurate thermochemistry for the CH3X/CH3X+ (X=Br, I) system, J CHEM PHYS, 115(9), 2001, pp. 4095-4104

Authors: Komatsuzaki, T Berry, RS
Citation: T. Komatsuzaki et Rs. Berry, Regularity in chaotic reaction paths III: Ar-6 local invariances at the reaction bottleneck, J CHEM PHYS, 115(9), 2001, pp. 4105-4117

Authors: Martin, F Crozet, P Ross, AJ Aubert-Frecon, M Kowalczyk, P Jastrezbski, W Pashov, A
Citation: F. Martin et al., On the X (1)Sigma(+) state of KLi, J CHEM PHYS, 115(9), 2001, pp. 4118-4124

Authors: Parks, EK Nieman, GC Riley, SJ
Citation: Ek. Parks et al., Investigation of structural changes in Ni-19 and Ni-23 induced by adsorption of hydrogen/deuterium and ammonia, J CHEM PHYS, 115(9), 2001, pp. 4125-4131

Authors: Fecko, CJ Freedman, MA Stephenson, TA
Citation: Cj. Fecko et al., Collision-induced electronic energy transfer from v=0 of the E(0(g)(+)) ion-pair state in I-2: Collisions with I-2(X), J CHEM PHYS, 115(9), 2001, pp. 4132-4138

Authors: Bjorneholm, O
Citation: O. Bjorneholm, Direct and indirect methods for studying the energetics and dynamics of the Auger Doppler effect in femtosecond ultra-fast dissociation, J CHEM PHYS, 115(9), 2001, pp. 4139-4149

Authors: Warntjes, JBM Noordam, LD
Citation: Jbm. Warntjes et Ld. Noordam, Measuring the predissociation and rotational autoionization of the vibrationless Rydberg series in ammonia, J CHEM PHYS, 115(9), 2001, pp. 4150-4155

Authors: Baranyai, A
Citation: A. Baranyai, On the structure and thermodynamics of heat flow in fluids: A molecular dynamics study, J CHEM PHYS, 115(9), 2001, pp. 4156-4160

Authors: Shinoda, K Miura, S Okazaki, S
Citation: K. Shinoda et al., A generalized Ornstein-Zernike integral equation study of atomic impurities in quantum fluids, J CHEM PHYS, 115(9), 2001, pp. 4161-4168

Authors: Li, XQ Yan, Y
Citation: Xq. Li et Y. Yan, Scattering matrix approach to electronic dephasing in long-range electron transfer, J CHEM PHYS, 115(9), 2001, pp. 4169-4174

Authors: Vegiri, A Schevkunov, SV
Citation: A. Vegiri et Sv. Schevkunov, A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field, J CHEM PHYS, 115(9), 2001, pp. 4175-4185

Authors: Schwerdtfeger, S Kohler, F Pottel, R Kaatze, U
Citation: S. Schwerdtfeger et al., Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes, J CHEM PHYS, 115(9), 2001, pp. 4186-4194

Authors: Bagchi, B Srinivas, G Miyazaki, K
Citation: B. Bagchi et al., The Enskog theory for classical vibrational energy relaxation in fluids with continuous potentials, J CHEM PHYS, 115(9), 2001, pp. 4195-4198

Authors: Mishima, O Suzuki, Y
Citation: O. Mishima et Y. Suzuki, Vitrification of emulsified liquid water under pressure, J CHEM PHYS, 115(9), 2001, pp. 4199-4202
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