Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional von Hay, P Jeffrey, Martin, Richard L, Uddin, Jamal, Scuseria, Gustavo E

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Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer von Bianco, Roberto, Hay, P. Jeffrey, Hynes, James T

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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 von Cantat, Thibault, Graves, Christopher R, Jantunen, Kimberly C, Burns, Carol J, Scott, Brian L, Schelter, Eric J, Morris, David E, Hay, P. Jeffrey, Kiplinger, Jaqueline L

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Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase von Roy, Lindsay E, Batista, Enrique R, Hay, P. Jeffrey

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Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory von Hay, P. Jeffrey

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Systematic Studies of Early Actinide Complexes:  Uranium(IV) Fluoroketimides von Schelter, Eric J, Yang, Ping, Scott, Brian L, Thompson, J. D, Martin, Richard L, Hay, P. Jeffrey, Morris, David E, Kiplinger, Jaqueline L

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Revised Basis Sets for the LANL Effective Core Potentials von Roy, Lindsay E, Hay, P. Jeffrey, Martin, Richard L

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Synthesis of Imido Analogs of the Uranyl Ion von Hayton, Trevor W, Boncella, James M, Scott, Brian L, Palmer, Phillip D, Batista, Enrique R, Hay, P. Jeffrey

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Organometallic Uranium(V)−Imido Halide Complexes: From Synthesis to Electronic Structure and Bonding von Graves, Christopher R, Yang, Ping, Kozimor, Stosh A, Vaughn, Anthony E, Clark, David L, Conradson, Steven D, Schelter, Eric J, Scott, Brian L, Thompson, J. D, Hay, P. Jeffrey, Morris, David E, Kiplinger, Jaqueline L

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Synthesis and Reactivity of the Imido Analogues of the Uranyl Ion von Hayton, Trevor W, Boncella, James M, Scott, Brian L, Batista, Enrique R, Hay, P. Jeffrey

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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... von Bianco, Roberto, Hay, P. Jeffrey, Hynes, James T

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Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches von Hay, P Jeffrey

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Theoretical Investigations of Uranyl−Ligand Bonding:  Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes von Sonnenberg, Jason L, Hay, P. Jeffrey, Martin, Richard L, Bursten, Bruce E

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Proton relay and electron flow in the O–O single bond formation in water oxidation by the ruthenium blue dimer von Bianco, Roberto, Hay, PJeffrey, Hynes, James T

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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? von Clark, Aurora E, Sonnenberg, Jason L, Hay, P Jeffrey, Martin, Richard L

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Hydrolysis of Ferric Ion in Water and Conformational Equilibrium von Martin, Richard L, Hay, P. Jeffrey, Pratt, Lawrence R

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Hydrogen evolution from organic "hydrides" von Schwarz, Daniel E, Cameron, Thomas M, Hay, P Jeffrey, Scott, Brian L, Tumas, William, Thorn, David L

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Dearomatization and Functionalization of Terpyridine by Lutetium(III) Alkyl Complexes von Jantunen, Kimberly C, Scott, Brian L, Hay, P. Jeffrey, Gordon, John C, Kiplinger, Jaqueline L

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Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory von Kozimor, Stosh A, Yang, Ping, Batista, Enrique R, Boland, Kevin S, Burns, Carol J, Christensen, Christin N, Clark, David L, Conradson, Steven D, Hay, P. Jeffrey, Lezama, Juan S, Martin, Richard L, Schwarz, Daniel E, Wilkerson, Marianne P, Wolfsberg, Laura E

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Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches von Batista, Enrique R, Martin, Richard L, Hay, P Jeffrey, Peralta, Juan E, Scuseria, Gustavo E

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