AAAAAA

   
Results: 1-9 |
Results: 9
Direct molecular dynamics using quantum chemical hamiltonians: C-60 impacton a passive surface
Authors: Hsiao, YW Runge, K Cory, MG Bartlett, RJ
Citation: Yw. Hsiao et al., Direct molecular dynamics using quantum chemical hamiltonians: C-60 impacton a passive surface, J PHYS CH A, 105(29), 2001, pp. 7004-7010
The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach
Authors: Runge, K Cory, MG Bartlett, RJ
Citation: K. Runge et al., The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach, J CHEM PHYS, 114(12), 2001, pp. 5141-5148
Investigating the structural and electronic properties of nitrile hydratase model iron(III) complexes using projected unrestricted Hartree-Fock (PUHF) calculations
Authors: Boone, AJ Cory, MG Scott, MJ Zerner, MC Richards, NGJ
Citation: Aj. Boone et al., Investigating the structural and electronic properties of nitrile hydratase model iron(III) complexes using projected unrestricted Hartree-Fock (PUHF) calculations, INORG CHEM, 40(8), 2001, pp. 1837-1845
A general reaction path dual-level direct dynamics calculation of the reaction of hydroxyl radical with dimethyl sulfide
Authors: Sekusak, S Piecuch, P Bartlett, RJ Cory, MG
Citation: S. Sekusak et al., A general reaction path dual-level direct dynamics calculation of the reaction of hydroxyl radical with dimethyl sulfide, J PHYS CH A, 104(38), 2000, pp. 8779-8786
Projected unrestricted Hartree-Fock calculations and the magnetism of large nickel clusters
Authors: Estiu, GL Cory, MG Zerner, MC
Citation: Gl. Estiu et al., Projected unrestricted Hartree-Fock calculations and the magnetism of large nickel clusters, J PHYS CH A, 104(2), 2000, pp. 233-242
Implementation of the IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containingtin nuclei
Authors: Botek, EL Aucar, GA Cory, MG Zerner, MC
Citation: El. Botek et al., Implementation of the IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containingtin nuclei, J ORGMET CH, 598(2), 2000, pp. 193-201
Dual-level direct dynamics of the hydroxyl radical reaction with ethane and haloethanes: Toward a general reaction parameter method
Authors: Sekusak, S Cory, MG Bartlett, RJ Sabljic, A
Citation: S. Sekusak et al., Dual-level direct dynamics of the hydroxyl radical reaction with ethane and haloethanes: Toward a general reaction parameter method, J PHYS CH A, 103(51), 1999, pp. 11394-11405
Projected unrestricted Hartree-Fock calculations within the intermediate neglect of differential overlap model
Authors: Cory, MG Zerner, M
Citation: Mg. Cory et M. Zerner, Projected unrestricted Hartree-Fock calculations within the intermediate neglect of differential overlap model, J PHYS CH A, 103(36), 1999, pp. 7287-7293
A theoretical study of the [Fe-2(mu-S-2)(P(o-C6H4S)(3))(2)](2-) electronicspectrum
Authors: Cory, MG Stavrev, KK Zerner, MC
Citation: Mg. Cory et al., A theoretical study of the [Fe-2(mu-S-2)(P(o-C6H4S)(3))(2)](2-) electronicspectrum, ADV QUANT C, 35, 1999, pp. 357-369
Risultati: 1-9 |