Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
Hay, P Jeffrey, Martin, Richard L, Uddin, Jamal, Scuseria, Gustavo E
Published in The Journal of chemical physics (21.07.2006)
Published in The Journal of chemical physics (21.07.2006)
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Journal Article
Theoretical Study of O–O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer
Bianco, Roberto, Hay, P. Jeffrey, Hynes, James T
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2011)
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Journal Article
Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV) Bis(hydrazonato) Complexes
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
Published in Journal of the American Chemical Society (24.12.2008)
Published in Journal of the American Chemical Society (24.12.2008)
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Journal Article
Systematic Studies of Early Actinide Complexes: Uranium(IV) Fluoroketimides
Schelter, Eric J, Yang, Ping, Scott, Brian L, Thompson, J. D, Martin, Richard L, Hay, P. Jeffrey, Morris, David E, Kiplinger, Jaqueline L
Published in Inorganic chemistry (03.09.2007)
Published in Inorganic chemistry (03.09.2007)
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Journal Article
Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory
Hay, P. Jeffrey
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.02.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.02.2002)
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Journal Article
Revised Basis Sets for the LANL Effective Core Potentials
Roy, Lindsay E, Hay, P. Jeffrey, Martin, Richard L
Published in Journal of chemical theory and computation (01.07.2008)
Published in Journal of chemical theory and computation (01.07.2008)
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Journal Article
Organometallic Uranium(V)−Imido Halide Complexes: From Synthesis to Electronic Structure and Bonding
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
Published in Journal of the American Chemical Society (16.04.2008)
Published in Journal of the American Chemical Society (16.04.2008)
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Journal Article
Synthesis of Imido Analogs of the Uranyl Ion
Hayton, Trevor W, Boncella, James M, Scott, Brian L, Palmer, Phillip D, Batista, Enrique R, Hay, P. Jeffrey
Published in Science (American Association for the Advancement of Science) (23.12.2005)
Published in Science (American Association for the Advancement of Science) (23.12.2005)
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Journal Article
Synthesis and Reactivity of the Imido Analogues of the Uranyl Ion
Hayton, Trevor W, Boncella, James M, Scott, Brian L, Batista, Enrique R, Hay, P. Jeffrey
Published in Journal of the American Chemical Society (16.08.2006)
Published in Journal of the American Chemical Society (16.08.2006)
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Journal Article
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
Bianco, Roberto, Hay, P. Jeffrey, Hynes, James T
Published in The journal of physical chemistry. B (12.12.2013)
Published in The journal of physical chemistry. B (12.12.2013)
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Journal Article
Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?
Clark, Aurora E, Sonnenberg, Jason L, Hay, P Jeffrey, Martin, Richard L
Published in The Journal of chemical physics (08.08.2004)
Published in The Journal of chemical physics (08.08.2004)
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Journal Article
Hydrogen evolution from organic "hydrides"
Schwarz, DE, Cameron, TM, Hay, PJ, Scott, BL, Tumas, W, Thorn, DL
Published in Chemical communications (Cambridge, England) (21.12.2005)
Published in Chemical communications (Cambridge, England) (21.12.2005)
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Journal Article
Covalency Trends in Group IV Metallocene Dichlorides. Chlorine K-Edge X-Ray Absorption Spectroscopy and Time Dependent-Density Functional Theory
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
Published in Inorganic chemistry (16.06.2008)
Published in Inorganic chemistry (16.06.2008)
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Journal Article
Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches
Batista, Enrique R, Martin, Richard L, Hay, P Jeffrey, Peralta, Juan E, Scuseria, Gustavo E
Published in The Journal of chemical physics (01.08.2004)
Published in The Journal of chemical physics (01.08.2004)
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