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Results: 1-8 |
Results: 8
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure
Authors: Tokmachev, AM Tchougreeff, AL
Citation: Am. Tokmachev et Al. Tchougreeff, Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure, J COMPUT CH, 22(7), 2001, pp. 752-764
Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach
Authors: Tokmachev, AM Tchougreeff, AL Misurkin, IA
Citation: Am. Tokmachev et al., Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach, INT J QUANT, 85(3), 2001, pp. 109-117
Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods
Authors: Tokmachev, AM Tchougreeff, AL
Citation: Am. Tokmachev et Al. Tchougreeff, Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods, INT J QUANT, 84(1), 2001, pp. 39-47
Effective Hamiltonian approach to catalytic activity of transition metal complexes
Authors: Tokmachev, AM Tchougreeff, AL Misurkin, IA
Citation: Am. Tokmachev et al., Effective Hamiltonian approach to catalytic activity of transition metal complexes, INT J QUANT, 84(1), 2001, pp. 99
Effective electronic Hamiltonian for quantum subsystem in hybrid QM/MM methods as derived from APSLG description of electronic structure of classicalpart of molecular system
Authors: Tokmachev, AM Tchougreeff, AL Misurkin, IA
Citation: Am. Tokmachev et al., Effective electronic Hamiltonian for quantum subsystem in hybrid QM/MM methods as derived from APSLG description of electronic structure of classicalpart of molecular system, J MOL ST-TH, 506, 2000, pp. 17-34
Group functions, Lowdin partition, and hybrid QC/MM methods for large molecular systems
Authors: Tchougreeff, AL
Citation: Al. Tchougreeff, Group functions, Lowdin partition, and hybrid QC/MM methods for large molecular systems, PCCP PHYS C, 1(6), 1999, pp. 1051-1060
On combining quantum chemistry and molecular mechanics. The potential energy surface of complexes of transition metals exemplified by spin transitionin cis-[Fe(bipy)(2)(CNS)(2)]
Authors: Darkhovskii, MB Tchougreeff, AL
Citation: Mb. Darkhovskii et Al. Tchougreeff, On combining quantum chemistry and molecular mechanics. The potential energy surface of complexes of transition metals exemplified by spin transitionin cis-[Fe(bipy)(2)(CNS)(2)], CHEM PHYS R, 18(1), 1999, pp. 149-161
An effective crystalline field for calculating excitation of d-electrons in complexes of transition metals
Authors: Tolmachev, AM Tchougreeff, AL
Citation: Am. Tolmachev et Al. Tchougreeff, An effective crystalline field for calculating excitation of d-electrons in complexes of transition metals, CHEM PHYS R, 18(1), 1999, pp. 163-177
Risultati: 1-8 |