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Results: 1-10 |
Results: 10
Small doped He-3 clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies
Authors: Jungwirth, P Krylov, AI
Citation: P. Jungwirth et Ai. Krylov, Small doped He-3 clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies, J CHEM PHYS, 115(22), 2001, pp. 10214-10219
Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F
Authors: Levchenko, SV Krylov, AI
Citation: Sv. Levchenko et Ai. Krylov, Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F, J CHEM PHYS, 115(16), 2001, pp. 7485-7494
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
Authors: Krylov, AI
Citation: Ai. Krylov, Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model, CHEM P LETT, 338(4-6), 2001, pp. 375-384
Q-chem 2.0: A high-performance ab initio electronic structure program package
Authors: Kong, J White, CA Krylov, AI Sherrill, D Adamson, RD Furlani, TR Lee, MS Lee, AM Gwaltney, SR Adams, TR Ochsenfeld, C Gilbert, ATB Kedziora, GS Rassolov, VA Maurice, DR Nair, N Shao, YH Besley, NA Maslen, PE Dombroski, JP Daschel, H Zhang, WM Korambath, PP Baker, J Byrd, EFC Van Voorhis, T Oumi, M Hirata, S Hsu, CP Ishikawa, N Florian, J Warshel, A Johnson, BG Gill, PMW Head-Gordon, M Pople, JA
Citation: J. Kong et al., Q-chem 2.0: A high-performance ab initio electronic structure program package, J COMPUT CH, 21(16), 2000, pp. 1532-1548
ITER neutral beam system
Authors: Mondino, PL Bayetti, P Di Pietro, E Hemsworth, RS Iida, H Inoue, T Ioki, K Johnson, G Krylov, AI Kulygin, VM Massmann, P Miyamoto, K Okumura, Y Panasenkov, AA Santoro, RT Sironi, M Utin, Y Watanabe, K Yamada, M
Citation: Pl. Mondino et al., ITER neutral beam system, NUCL FUSION, 40(3Y), 2000, pp. 501-507
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doublesmodel
Authors: Gwaltney, SR Sherrill, CD Head-Gordon, M Krylov, AI
Citation: Sr. Gwaltney et al., Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doublesmodel, J CHEM PHYS, 113(9), 2000, pp. 3548-3560
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
Authors: Krylov, AI Sherrill, CD Head-Gordon, M
Citation: Ai. Krylov et al., Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models, J CHEM PHYS, 113(16), 2000, pp. 6509-6527
Spin-contamination of coupled-cluster wave functions
Authors: Krylov, AI
Citation: Ai. Krylov, Spin-contamination of coupled-cluster wave functions, J CHEM PHYS, 113(15), 2000, pp. 6052-6062
Photodissociation of HCl adsorbed on the surface of an Ar-12 cluster: Nonadiabatic molecular dynamics simulations
Authors: Niv, MY Krylov, AI Gerber, RB Buck, U
Citation: My. Niv et al., Photodissociation of HCl adsorbed on the surface of an Ar-12 cluster: Nonadiabatic molecular dynamics simulations, J CHEM PHYS, 110(22), 1999, pp. 11047-11053
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
Authors: Krylov, AI Sherrill, CD Byrd, EFC Head-Gordon, M
Citation: Ai. Krylov et al., Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model, J CHEM PHYS, 109(24), 1998, pp. 10669-10678
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