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Results: 1-25 | 26-29
Results: 1-25/29
A density functional study of possible intermediates of the reaction of dioxygen molecule with non-heme iron complexes. 1. N-side versus O-side mechanism with water-free model
Authors: Torrent, M Mogi, K Basch, H Musaev, DG Morokuma, K
Citation: M. Torrent et al., A density functional study of possible intermediates of the reaction of dioxygen molecule with non-heme iron complexes. 1. N-side versus O-side mechanism with water-free model, J PHYS CH B, 105(36), 2001, pp. 8616-8628
A density functional study of the completion of the methane monooxygenase catalytic cycle. Methanol complex to MMOH resting state
Authors: Basch, H Musaev, DG Morokuma, K
Citation: H. Basch et al., A density functional study of the completion of the methane monooxygenase catalytic cycle. Methanol complex to MMOH resting state, J PHYS CH B, 105(35), 2001, pp. 8452-8460
Theoretical studies on the mechanism of the methane -> methanol conversionreaction catalyzed by methane monooxygenase (MMO): The O-side vs N-side mechanisms (vol 105, pg 3615, 2001)
Authors: Basch, H Musaev, DG Mogi, K Morokuma, K
Citation: H. Basch et al., Theoretical studies on the mechanism of the methane -> methanol conversionreaction catalyzed by methane monooxygenase (MMO): The O-side vs N-side mechanisms (vol 105, pg 3615, 2001), J PHYS CH B, 105(20), 2001, pp. 4770-4770
A density functional study of possible intermediates of the reaction of dioxygen molecule with nonheme iron complexes. 2. "Water-assisted" model studies
Authors: Torrent, M Musaev, DG Morokuma, K Basch, H
Citation: M. Torrent et al., A density functional study of possible intermediates of the reaction of dioxygen molecule with nonheme iron complexes. 2. "Water-assisted" model studies, J PHYS CH B, 105(19), 2001, pp. 4453-4463
The flexibility of carboxylate ligands in methane monooxygenase and ribonucleotide reductase: A density functional study
Authors: Torrent, M Musaev, DG Morokuma, K
Citation: M. Torrent et al., The flexibility of carboxylate ligands in methane monooxygenase and ribonucleotide reductase: A density functional study, J PHYS CH B, 105(1), 2001, pp. 322-327
Theoretical studies on the mechanism of the methane -> methanol conversionreaction catalyzed by methane monooxygenase: O-side vs N-side mechanisms
Authors: Basch, H Musaev, DG Mogi, K Morokuma, K
Citation: H. Basch et al., Theoretical studies on the mechanism of the methane -> methanol conversionreaction catalyzed by methane monooxygenase: O-side vs N-side mechanisms, J PHYS CH A, 105(14), 2001, pp. 3615-3622
Catalytic triple bond activation and vinyl-vinyl reductive coupling by Pt(IV) complexes. A density functional study
Authors: Ananikov, VP Musaev, DG Morokuma, K
Citation: Vp. Ananikov et al., Catalytic triple bond activation and vinyl-vinyl reductive coupling by Pt(IV) complexes. A density functional study, ORGANOMETAL, 20(8), 2001, pp. 1652-1667
Density functional study of ethylene polymerization catalyzed by a zirconium non-cyclopentadienyl complex, L2ZrCH3+. Effects of ligands and bulky substituents
Authors: Vyboishchikov, SF Musaev, DG Froese, RDJ Morokuma, K
Citation: Sf. Vyboishchikov et al., Density functional study of ethylene polymerization catalyzed by a zirconium non-cyclopentadienyl complex, L2ZrCH3+. Effects of ligands and bulky substituents, ORGANOMETAL, 20(2), 2001, pp. 309-323
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
Theoretical studies of biological nitrogen fixation. I. Density functionalmodeling of the Mo-site of the FeMo-cofactor
Authors: Szilagyi, RK Musaev, DG Morokuma, K
Citation: Rk. Szilagyi et al., Theoretical studies of biological nitrogen fixation. I. Density functionalmodeling of the Mo-site of the FeMo-cofactor, INORG CHEM, 40(4), 2001, pp. 766-775
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
Adsorption of multiple H-2 molecules on Pd-3 and Pd-4 clusters. A density functional study
Authors: Moc, J Musaev, DG Morokuma, K
Citation: J. Moc et al., Adsorption of multiple H-2 molecules on Pd-3 and Pd-4 clusters. A density functional study, J PHYS CH A, 104(49), 2000, pp. 11606-11614
Theoretical study of the mechanism of oxidative addition of allyl-ammoniumand -iminium salts to low-valent metal complexes. Rationalization of selective C-N and N-H bond activation
Authors: Torrent, M Musaev, DG Morokuma, K
Citation: M. Torrent et al., Theoretical study of the mechanism of oxidative addition of allyl-ammoniumand -iminium salts to low-valent metal complexes. Rationalization of selective C-N and N-H bond activation, ORGANOMETAL, 19(21), 2000, pp. 4402-4415
Call the binuclear dinitrogen complex [P2N2]Zr(mu-eta(2)-N-2)Zr[P2N2] activate more than one hydrogen molecule? A theoretical study
Authors: Basch, H Musaev, DG Morokuma, K
Citation: H. Basch et al., Call the binuclear dinitrogen complex [P2N2]Zr(mu-eta(2)-N-2)Zr[P2N2] activate more than one hydrogen molecule? A theoretical study, ORGANOMETAL, 19(17), 2000, pp. 3393-3403
Density functional study on highly ortho-selective addition of an aromaticCH bond to olefins catalyzed by a Ru(H)(2)(CO)(PR3)(3) complex
Authors: Matsubara, T Koga, N Musaev, DG Morokuma, K
Citation: T. Matsubara et al., Density functional study on highly ortho-selective addition of an aromaticCH bond to olefins catalyzed by a Ru(H)(2)(CO)(PR3)(3) complex, ORGANOMETAL, 19(12), 2000, pp. 2318-2329
Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels
Authors: Szilagyi, RK Musaev, DG Morokuma, K
Citation: Rk. Szilagyi et al., Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels, J MOL ST-TH, 506, 2000, pp. 131-146
Quantum-chemical study of the structure and properties of hypothetical superhard materials based on the cubic silicon-carbon nitrides
Authors: Musin, RN Musaev, DG Lin, MC
Citation: Rn. Musin et al., Quantum-chemical study of the structure and properties of hypothetical superhard materials based on the cubic silicon-carbon nitrides, J PHYS CH B, 103(5), 1999, pp. 797-803
Calculation of nuclear quadrupole parameters in imidazole derivatives and extrapolation to coenzyme B-12. A theoretical study
Authors: Torrent, M Musaev, DG Morokuma, K Ke, SC Warncke, K
Citation: M. Torrent et al., Calculation of nuclear quadrupole parameters in imidazole derivatives and extrapolation to coenzyme B-12. A theoretical study, J PHYS CH B, 103(40), 1999, pp. 8618-8627
Electronic states of the triply charged molecular ion N-2(3+) and laser-induced Coulomb explosion
Authors: Bandrauk, AD Musaev, DG Morokuma, K
Citation: Ad. Bandrauk et al., Electronic states of the triply charged molecular ion N-2(3+) and laser-induced Coulomb explosion, PHYS REV A, 59(6), 1999, pp. 4309-4315
Theoretical studies of the mechanism of ethylene polymerization reaction catalyzed by diimine-M(II) (M = Ni, Pd and Pt) and Ti- and Zr-chelating alkoxides
Authors: Musaev, DG Morokuma, K
Citation: Dg. Musaev et K. Morokuma, Theoretical studies of the mechanism of ethylene polymerization reaction catalyzed by diimine-M(II) (M = Ni, Pd and Pt) and Ti- and Zr-chelating alkoxides, TOP CATAL, 7(1-4), 1999, pp. 107-123
Theoretical studies of the factors controlling insertion barriers for olefin polymerization by the titanium-chelating bridged catalysts. A search formore active new catalysts
Authors: Froese, RDJ Musaev, DG Morokuma, K
Citation: Rdj. Froese et al., Theoretical studies of the factors controlling insertion barriers for olefin polymerization by the titanium-chelating bridged catalysts. A search formore active new catalysts, ORGANOMETAL, 18(3), 1999, pp. 373-379
Does reaction of three-coordinate molybdenum(III) with N2O proceed via thesame mechanism as with N-2? A theoretical study
Authors: Khoroshun, DV Musaev, DG Morokuma, K
Citation: Dv. Khoroshun et al., Does reaction of three-coordinate molybdenum(III) with N2O proceed via thesame mechanism as with N-2? A theoretical study, ORGANOMETAL, 18(26), 1999, pp. 5653-5660
Theoretical studies of the Cp2ZrR+-catalyzed propylene polymerization reactions and a comparison with ethylene polymerization
Authors: Froese, RDJ Musaev, DG Morokuma, K
Citation: Rdj. Froese et al., Theoretical studies of the Cp2ZrR+-catalyzed propylene polymerization reactions and a comparison with ethylene polymerization, THEOCHEM, 462, 1999, pp. 121-135
A model calculation for the isomerization and decomposition of chemisorbedHCN on the Si(100)-2x1 surface
Authors: Bacalzo-Gladden, F Musaev, DG Lin, MC
Citation: F. Bacalzo-gladden et al., A model calculation for the isomerization and decomposition of chemisorbedHCN on the Si(100)-2x1 surface, J CHIN CHEM, 46(3), 1999, pp. 395-402
Mechanism of the methane -> methanol conversion reaction catalyzed by methane monooxygenase: A density functional study
Authors: Basch, H Mogi, K Musaev, DG Morokuma, K
Citation: H. Basch et al., Mechanism of the methane -> methanol conversion reaction catalyzed by methane monooxygenase: A density functional study, J AM CHEM S, 121(31), 1999, pp. 7249-7256
Risultati: 1-25 | 26-29