P. Jeffrey Hay - Publications

Affiliations: 
Los Alamos National Laboratory, Los Alamos, NM, United States 

20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2008 Roy LE, Hay PJ, Martin RL. Revised Basis Sets for the LANL Effective Core Potentials. Journal of Chemical Theory and Computation. 4: 1029-31. PMID 26636355 DOI: 10.1021/ct8000409  0.92
2008 Roy LE, Batista ER, Hay PJ. Theoretical studies on the redox potentials of Fe dinuclear complexes as models for hydrogenase. Inorganic Chemistry. 47: 9228-37. PMID 18811143 DOI: 10.1021/ic800541w  0.92
2008 Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Christensen CN, Clark DL, Conradson SD, Hay PJ, Lezama JS, Martin RL, Schwarz DE, Wilkerson MP, Wolfsberg LE. Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory. Inorganic Chemistry. 47: 5365-71. PMID 18470982 DOI: 10.1021/ic8004932  0.92
2008 Graves CR, Yang P, Kozimor SA, Vaughn AE, Clark DL, Conradson SD, Schelter EJ, Scott BL, Thompson JD, Hay PJ, Morris DE, Kiplinger JL. Organometallic uranium(V)-imido halide complexes: from synthesis to electronic structure and bonding. Journal of the American Chemical Society. 130: 5272-85. PMID 18366174 DOI: 10.1021/ja711010h  0.92
2008 Shamov GA, Schreckenbach G, Martin RL, Hay PJ. Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study. Inorganic Chemistry. 47: 1465-75. PMID 18225857 DOI: 10.1021/ic7015403  0.92
2007 Schelter EJ, Yang P, Scott BL, Thompson JD, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Systematic studies of early actinide complexes: uranium(IV) fluoroketimides. Inorganic Chemistry. 46: 7477-88. PMID 17691767 DOI: 10.1021/ic700455b  0.92
2007 Schelter EJ, Yang P, Scott BL, Re RE, Jantunen KC, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Systematic studies of early actinide complexes: thorium(IV) fluoroketimides. Journal of the American Chemical Society. 129: 5139-52. PMID 17394316 DOI: 10.1021/ja0686458  0.92
2006 Hayton TW, Boncella JM, Scott BL, Batista ER, Hay PJ. Synthesis and reactivity of the imido analogues of the uranyl ion. Journal of the American Chemical Society. 128: 10549-59. PMID 16895423 DOI: 10.1021/ja0629155  0.92
2006 Hay PJ, Martin RL, Uddin J, Scuseria GE. Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. The Journal of Chemical Physics. 125: 34712. PMID 16863378 DOI: 10.1063/1.2206184  0.92
2006 Jantunen KC, Scott BL, Hay PJ, Gordon JC, Kiplinger JL. Dearomatization and functionalization of terpyridine by lutetium(III) alkyl complexes. Journal of the American Chemical Society. 128: 6322-3. PMID 16683789 DOI: 10.1021/ja061161r  0.92
2005 Clark AE, Martin RL, Hay PJ, Green JC, Jantunen KC, Kiplinger JL. Electronic structure, excited states, and photoelectron spectra of uranium, thorium, and zirconium bis(Ketimido) complexes (C5R5)2M[-NCPh2]2 (M = Th, U, Zr; R = H, CH3). The Journal of Physical Chemistry. A. 109: 5481-91. PMID 16839076 DOI: 10.1021/jp050339d  0.92
2005 Hratchian HP, Sonnenberg JL, Hay PJ, Martin RL, Bursten BE, Schlegel HB. Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra. The Journal of Physical Chemistry. A. 109: 8579-86. PMID 16834257 DOI: 10.1021/jp052616m  0.92
2005 Schwarz DE, Cameron TM, Hay PJ, Scott BL, Tumas W, Thorn DL. Hydrogen evolution from organic "hydrides". Chemical Communications (Cambridge, England). 5919-21. PMID 16317475 DOI: 10.1039/b511884k  0.92
2005 Sonnenberg JL, Hay PJ, Martin RL, Bursten BE. Theoretical investigations of uranyl-ligand bonding: four- and five-coordinate uranyl cyanide, isocyanide, carbonyl, and hydroxide complexes. Inorganic Chemistry. 44: 2255-62. PMID 15792460 DOI: 10.1021/ic048567u  0.92
2004 Batista ER, Martin RL, Hay PJ. Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6). The Journal of Chemical Physics. 121: 11104-11. PMID 15634063 DOI: 10.1063/1.1811607  0.92
2004 Krumper JR, Martin RL, Hay PJ, Yung CM, Veltheer J, Bergman RG. Synthesis and reactivity of the hydrido- and alkylrhenium methylidene complexes Cp*(PMe3)2(R)Re=CH2 (R = H, CH3). Journal of the American Chemical Society. 126: 14804-15. PMID 15535706 DOI: 10.1021/ja0468877  0.92
2004 Clark AE, Sonnenberg JL, Hay PJ, Martin RL. 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. 121: 2563-70. PMID 15281854 DOI: 10.1063/1.1766292  0.92
2004 Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. The Journal of Chemical Physics. 121: 2144-50. PMID 15260768 DOI: 10.1063/1.1768518  0.92
2003 Brady ED, Clark DL, Gordon JC, Hay PJ, Keogh DW, Poli R, Scott BL, Watkin JG. Tris(bis(trimethylsilyl)amido)samarium: X-ray structure and DFT study. Inorganic Chemistry. 42: 6682-90. PMID 14552620 DOI: 10.1021/ic0341690  0.92
1998 Schreckenbach G, Hay PJ, Martin RL. Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory. Inorganic Chemistry. 37: 4442-4451. PMID 11670581  0.92
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