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Results: 1-16 |
Results: 16
Quantum chemical analysis of coordination of nitroxide probes to acid sites on the surfaces of oxides
Authors: Tokmachev, AM Chuvylkin, ND Fionov, AV Lunina, EV
Citation: Am. Tokmachev et al., Quantum chemical analysis of coordination of nitroxide probes to acid sites on the surfaces of oxides, J MOL CAT A, 172(1-2), 2001, pp. 253-264
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
A comparison of quantum-chemical methods by the results of calculations ofisotropic superfine interaction constants in free radicals
Authors: Chuvylkin, ND Tokmachev, AM Suslov, IA
Citation: Nd. Chuvylkin et al., A comparison of quantum-chemical methods by the results of calculations ofisotropic superfine interaction constants in free radicals, RUSS J PH C, 75(9), 2001, pp. 1511-1516
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
Coordination of nitroxyl radical probes to the Lewis acid sites on the surface of gallium oxide: a quantum-chemical analysis
Authors: Tokmachev, AM Pushkar, YN Fionov, AV Lunina, EV Chuvylkin, ND
Citation: Am. Tokmachev et al., Coordination of nitroxyl radical probes to the Lewis acid sites on the surface of gallium oxide: a quantum-chemical analysis, RUSS CHEM B, 49(6), 2000, pp. 991-996
Evaluation of MNDO approximation in quantum-chemical calculations of g-tensors of free radicals
Authors: Chuvylkin, ND Tokmachev, AM
Citation: Nd. Chuvylkin et Am. Tokmachev, Evaluation of MNDO approximation in quantum-chemical calculations of g-tensors of free radicals, RUSS CHEM B, 49(4), 2000, pp. 605-608
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
Semiempirical implementation of the APSLG approach
Authors: Tokmachev, AM Chugreev, AL Misurkin, IA
Citation: Am. Tokmachev et al., Semiempirical implementation of the APSLG approach, RUSS J PH C, 74, 2000, pp. S205-S215
A method for calculating the electronic states of transition metal complexes containing chemically active ligands
Authors: Tokmachev, AM Chugreev, AL
Citation: Am. Tokmachev et Al. Chugreev, A method for calculating the electronic states of transition metal complexes containing chemically active ligands, RUSS J PH C, 74(1), 2000, pp. 58-62
Evaluation of a new procedure for quantum-chemical estimates of constants of isotropic hyperfine coupling with protons in free radicals
Authors: Chuvylkin, ND Tokmachev, AM
Citation: Nd. Chuvylkin et Am. Tokmachev, Evaluation of a new procedure for quantum-chemical estimates of constants of isotropic hyperfine coupling with protons in free radicals, RUSS CHEM B, 48(8), 1999, pp. 1442-1449
On quantum-chemical estimates of constants of isotropic hyperfine couplingwith protons in free radicals
Authors: Chuvylkin, ND Tokmachev, AM
Citation: Nd. Chuvylkin et Am. Tokmachev, On quantum-chemical estimates of constants of isotropic hyperfine couplingwith protons in free radicals, RUSS CHEM B, 48(2), 1999, pp. 245-249
Evaluation of MNDO approximation in quantum-chemical calculations of anisotropic hyperfine coupling tensors in free radicals
Authors: Chuvylkin, ND Tokmachev, AM
Citation: Nd. Chuvylkin et Am. Tokmachev, Evaluation of MNDO approximation in quantum-chemical calculations of anisotropic hyperfine coupling tensors in free radicals, RUSS CHEM B, 48(12), 1999, pp. 2216-2221
Systematic estimation of isotropic hyperfine coupling constants for protons in free radicals
Authors: Chuvylkin, ND Tokmachev, AM
Citation: Nd. Chuvylkin et Am. Tokmachev, Systematic estimation of isotropic hyperfine coupling constants for protons in free radicals, MENDELEEV C, (5), 1999, pp. 183-185
Semiempirical electron pair correlation method for calculation of the electronic structure of molecules
Authors: Tokmachev, AM Chugreev, AL
Citation: Am. Tokmachev et Al. Chugreev, Semiempirical electron pair correlation method for calculation of the electronic structure of molecules, ZH FIZ KHIM, 73(2), 1999, pp. 320-331
Risultati: 1-16 |