AAAAAA
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