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Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase-A contribution from quantum chemical studies

Journal of computational chemistry, 2007-01, Vol.28 (2), p.528-539

2007

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Potential energy surfaces of MH2 (M = Co, Fe, and Cu)

The Journal of chemical physics, 1984-08, Vol.81 (3), p.1373-1382

1984

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The dissociation of H2 on the Ni(100) surface

The Journal of chemical physics, 1984-08, Vol.81 (4), p.2103-2111

1984

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Singlet and triplet energy surfaces of NiH2

The Journal of chemical physics, 1983-05, Vol.78 (9), p.5682-5692

1983

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Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-09, Vol.106 (37), p.8757-8761

2002

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Density Functional Study of the O 2 Binding to [Cu I (TPA R )] + (TPA = Tris(2-pyridylmethyl)amine) in THF and EtCN

Inorganic chemistry, 2006-02, Vol.45 (4), p.1491-1497

2006

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Quantum Chemical Modeling of the Oxidation of Dihydroanthracene by the Biomimetic Nonheme Iron Catalyst [(TMC)FeIV(O)]2

Journal of physical chemistry. C, 2007-08, Vol.111 (33), p.12397-12406

2007

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Density Functional Study of the O2 Binding to [CuI(TPAR)]+ (TPA = Tris(2-pyridylmethyl)amine) in THF and EtCN

Inorganic chemistry, 2006-02, Vol.45 (4), p.1491-1497

2006

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Modeling water exchange on monomeric and dimeric Mn centers

Theoretical chemistry accounts, 2003-10, Vol.110 (3), p.130-143

2003

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Mechanisms for the reactions between methane and the neutral transition metal atoms from yttrium to palladium

Journal of the American Chemical Society, 1992-07, Vol.114 (15), p.6095-6102

1992

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PCI-X, a parametrized correlation method containing a single adjustable parameter X

Chemical physics letters, 1994-06, Vol.223 (1-2), p.35-45

1994

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The H3 potential surface revisited

The Journal of chemical physics, 1985-01, Vol.82 (2), p.1050-1051

1985

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Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

International journal of quantum chemistry, 2000-02, Vol.76 (6), p.714

2000

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O-O Bond Cleavage in Dinuclear Peroxo Complexes of Iron Porphyrins: a Quantum Chemical Study

Inorganic chemistry, 2006, Vol.46 (19), p.7992

2006

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A systematic approach to transition moment calculations

The Journal of chemical physics, 1988-12, Vol.89 (11), p.6870-6877

1988

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The effects of covalent ligands on the oxidative addition reaction between second-row transition-metal atoms and methane

Journal of the American Chemical Society, 1993-05, Vol.115 (10), p.4191-4200

1993

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Theoretical study of the activation of alkane C-H and C-C bonds by different transition metals

Journal of the American Chemical Society, 1991-01, Vol.113 (2), p.424-433

1991

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A theoretical investigation of the UV spectrum of ethyl radical

The Journal of chemical physics, 1985-01, Vol.83 (8), p.3995-4000

1985

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Theoretical study of the activation of the N-H bond in ammonia by second row transition metal atoms

Inorganic chemistry, 1993-09, Vol.32 (20), p.4218-4225

1993

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Binding energies and bond distances of Ni(CO)x, x= 1-4 : an application of coupled-cluster theory

The Journal of chemical physics, 1991-10, Vol.95 (8), p.5898-5905

1991

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Halide ligand effects on the oxidative addition reaction of methane and hydrogen to second row transition metal complexes

Organometallics, 1994-01, Vol.13 (1), p.354-363

1994

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Bridge bonding of N2 to dinuclear transition metal systems

Journal of the American Chemical Society, 1993-07, Vol.115 (15), p.6908-6915

1993

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Reaction of second-row transition-metal atoms with methane

Journal of the American Chemical Society, 1991-08, Vol.113 (18), p.7076-7077

1991

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Strength of the metal-olefin bond in titanium complexes related to Ziegler-Natta catalysis. A theoretical model study of a square-pyramidal active center postulated to be found in titanium halide-based catalysts

Organometallics, 1994-01, Vol.13 (1), p.282-288

1994

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Theoretical study of cyclopropane ring opening by palladium(II) complexes

Journal of the American Chemical Society, 1987-07, Vol.109 (15), p.4450-4456

1987

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Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase-A contribution from quantum chemical studies

Potential energy surfaces of MH2 (M = Co, Fe, and Cu)

The dissociation of H2 on the Ni(100) surface

Singlet and triplet energy surfaces of NiH2

Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins

Density Functional Study of the O 2 Binding to [Cu I (TPA R )] + (TPA = Tris(2-pyridylmethyl)amine) in THF and EtCN

Quantum Chemical Modeling of the Oxidation of Dihydroanthracene by the Biomimetic Nonheme Iron Catalyst [(TMC)FeIV(O)]2

Density Functional Study of the O2 Binding to [CuI(TPAR)]+ (TPA = Tris(2-pyridylmethyl)amine) in THF and EtCN

Modeling water exchange on monomeric and dimeric Mn centers

Mechanisms for the reactions between methane and the neutral transition metal atoms from yttrium to palladium

PCI-X, a parametrized correlation method containing a single adjustable parameter X

The H3 potential surface revisited

Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

O-O Bond Cleavage in Dinuclear Peroxo Complexes of Iron Porphyrins: a Quantum Chemical Study

A systematic approach to transition moment calculations

The effects of covalent ligands on the oxidative addition reaction between second-row transition-metal atoms and methane

Theoretical study of the activation of alkane C-H and C-C bonds by different transition metals

A theoretical investigation of the UV spectrum of ethyl radical

Theoretical study of the activation of the N-H bond in ammonia by second row transition metal atoms

Binding energies and bond distances of Ni(CO)x, x= 1-4 : an application of coupled-cluster theory

Halide ligand effects on the oxidative addition reaction of methane and hydrogen to second row transition metal complexes

Bridge bonding of N2 to dinuclear transition metal systems

Reaction of second-row transition-metal atoms with methane

Strength of the metal-olefin bond in titanium complexes related to Ziegler-Natta catalysis. A theoretical model study of a square-pyramidal active center postulated to be found in titanium halide-based catalysts

Theoretical study of cyclopropane ring opening by palladium(II) complexes

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