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Results: 1-10 |
Results: 10
Theoretical study on bis(imino)pyridyl-Fe(II) olefin poly- and oligomerization catalysts. Dominance of different spin states in propagation and beta-hydride transfer pathways
Authors: Khoroshun, DV Musaev, DG Vreven, T Morokuma, K
Citation: Dv. Khoroshun et al., Theoretical study on bis(imino)pyridyl-Fe(II) olefin poly- and oligomerization catalysts. Dominance of different spin states in propagation and beta-hydride transfer pathways, ORGANOMETAL, 20(10), 2001, pp. 2007-2026
The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution
Authors: Vreven, T Mennucci, B da Silva, CO Morokuma, K Tomasi, J
Citation: T. Vreven et al., The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution, J CHEM PHYS, 115(1), 2001, pp. 62-72
Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes
Authors: Morokuma, K Musaev, DG Vreven, T Basch, H Torrent, M Khoroshun, DV
Citation: K. Morokuma et al., Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes, IBM J RES, 45(3-4), 2001, pp. 367-395
On the application of the IMOMO (integrated molecular orbital plus molecular orbital) method
Authors: Vreven, T Morokuma, K
Citation: T. Vreven et K. Morokuma, On the application of the IMOMO (integrated molecular orbital plus molecular orbital) method, J COMPUT CH, 21(16), 2000, pp. 1419-1432
An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine
Authors: Bernardi, F Olivucci, M Robb, MA Vreven, T Soto, J
Citation: F. Bernardi et al., An ab initio study of the photochemical decomposition of 3,3-dimethyldiazirine, J ORG CHEM, 65(23), 2000, pp. 7847-7857
The ONIOM (our own N-layered integrated molecular orbital plus molecular mechanics) method for the first singlet excited (S-1) state photoisomerization path of a retinal protonated Schiff base
Authors: Vreven, T Morokuma, K
Citation: T. Vreven et K. Morokuma, The ONIOM (our own N-layered integrated molecular orbital plus molecular mechanics) method for the first singlet excited (S-1) state photoisomerization path of a retinal protonated Schiff base, J CHEM PHYS, 113(8), 2000, pp. 2969-2975
Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines
Authors: Sanchez-Galvez, A Hunt, P Robb, MA Olivucci, M Vreven, T Schlegel, HB
Citation: A. Sanchez-galvez et al., Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines, J AM CHEM S, 122(12), 2000, pp. 2911-2924
The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital plus molecular orbital) methods
Authors: Vreven, T Morokuma, K
Citation: T. Vreven et K. Morokuma, The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital plus molecular orbital) methods, J CHEM PHYS, 111(19), 1999, pp. 8799-8803
Theoretical study of the 1,2 rearrangement of housane radical cations: Keyrole of a transient cyclopentane-1,3-diyl intermediate
Authors: Blancafort, L Adam, W Gonzalez, D Olivucci, M Vreven, T Robb, MA
Citation: L. Blancafort et al., Theoretical study of the 1,2 rearrangement of housane radical cations: Keyrole of a transient cyclopentane-1,3-diyl intermediate, J AM CHEM S, 121(45), 1999, pp. 10583-10590
Potential-energy surfaces for ultrafast photochemistry - Static and dynamic aspects
Authors: Garavelli, M Bernardi, F Olivucci, M Vreven, T Klein, S Celani, P Robb, MA
Citation: M. Garavelli et al., Potential-energy surfaces for ultrafast photochemistry - Static and dynamic aspects, FARADAY DIS, (110), 1998, pp. 51-70
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