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Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional

The Journal of chemical physics, 2006-07, Vol.125 (3), p.34712-34712

2006

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Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (27), p.8003-8016

2011

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Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV) Bis(hydrazonato) Complexes

Journal of the American Chemical Society, 2008-12, Vol.130 (51), p.17537-17551

2008

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Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase

Inorganic chemistry, 2008-10, Vol.47 (20), p.9228-9237

2008

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Revised Basis Sets for the LANL Effective Core Potentials

Journal of chemical theory and computation, 2008-07, Vol.4 (7), p.1029-1031

2008

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Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (8), p.1634-1641

Hay, P. Jeffrey

2002

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Systematic Studies of Early Actinide Complexes: Uranium(IV) Fluoroketimides

Inorganic chemistry, 2007-09, Vol.46 (18), p.7477-7488

2007

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Synthesis of Imido Analogs of the Uranyl Ion

Science (American Association for the Advancement of Science), 2005-12, Vol.310 (5756), p.1941-1943

2005

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Organometallic Uranium(V)−Imido Halide Complexes: From Synthesis to Electronic Structure and Bonding

Journal of the American Chemical Society, 2008-04, Vol.130 (15), p.5272-5285

2008

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Synthesis and Reactivity of the Imido Analogues of the Uranyl Ion

Journal of the American Chemical Society, 2006-08, Vol.128 (32), p.10549-10559

2006

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Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy2(HOO)RuIVORuIV(OH)bpy2]4+ → [bpy2(O2 –)RuIVORuIII(OH2)bpy2]4

The journal of physical chemistry. B, 2013-12, Vol.117 (49), p.15761-15773

2013

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Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches

Faraday discussions, 2003-01, Vol.124, p.69-83; discussion 85-92

Hay, P Jeffrey

2003

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Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes

Inorganic chemistry, 2005-04, Vol.44 (7), p.2255-2262

2005

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Proton relay and electron flow in the O–O single bond formation in water oxidation by the ruthenium blue dimer

Energy & environmental science, 2012, Vol.5 (7), p.7741-7746

2012

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Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?

The Journal of chemical physics, 2004-08, Vol.121 (6), p.2563-2570

2004

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Hydrolysis of Ferric Ion in Water and Conformational Equilibrium

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-05, Vol.102 (20), p.3565-3573

1998

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Hydrogen evolution from organic "hydrides"

Chemical communications (Cambridge, England), 2005-12 (47), p.5919-5921

2005

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Dearomatization and Functionalization of Terpyridine by Lutetium(III) Alkyl Complexes

Journal of the American Chemical Society, 2006-05, Vol.128 (19), p.6322-6323

2006

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Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

Inorganic chemistry, 2008-06, Vol.47 (12), p.5365-5371

2008

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Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches

The Journal of chemical physics, 2004-08, Vol.121 (5), p.2144-2150

2004

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Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6)

The Journal of chemical physics, 2004-12, Vol.121 (22), p.11104-11111

2004

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Defining Electronic Excited States Using Time-Resolved Infrared Spectroscopy and Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (16), p.3527-3536

2004

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Systematic Studies of Early Actinide Complexes: Thorium(IV) Fluoroketimides

Journal of the American Chemical Society, 2007-04, Vol.129 (16), p.5139-5152

2007

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Tris(bis(trimethylsilyl)amido)samarium: X-ray Structure and DFT Study

Inorganic chemistry, 2003-10, Vol.42 (21), p.6682-6690

2003

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Density functional calculations on first-row transition metals

The Journal of chemical physics, 1994-11, Vol.101 (9), p.7729-7737

1994

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Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional

Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer

Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV) Bis(hydrazonato) Complexes

Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase

Revised Basis Sets for the LANL Effective Core Potentials

Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory

Systematic Studies of Early Actinide Complexes: Uranium(IV) Fluoroketimides

Synthesis of Imido Analogs of the Uranyl Ion

Organometallic Uranium(V)−Imido Halide Complexes: From Synthesis to Electronic Structure and Bonding

Synthesis and Reactivity of the Imido Analogues of the Uranyl Ion

Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy2(HOO)RuIVORuIV(OH)bpy2]4+ → [bpy2(O2 –)RuIVORuIII(OH2)bpy2]4

Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches

Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes

Proton relay and electron flow in the O–O single bond formation in water oxidation by the ruthenium blue dimer

Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?

Hydrolysis of Ferric Ion in Water and Conformational Equilibrium

Hydrogen evolution from organic "hydrides"

Dearomatization and Functionalization of Terpyridine by Lutetium(III) Alkyl Complexes

Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6)

Defining Electronic Excited States Using Time-Resolved Infrared Spectroscopy and Density Functional Theory Calculations

Systematic Studies of Early Actinide Complexes: Thorium(IV) Fluoroketimides

Tris(bis(trimethylsilyl)amido)samarium: X-ray Structure and DFT Study

Density functional calculations on first-row transition metals

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