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P. Jeffrey Hay - Publications

Affiliations: 
Los Alamos National Laboratory, Los Alamos, NM, United States 
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61 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
2012 Taw FL, Clark AE, Mueller AH, Janicke MT, Cantat T, Scott BL, Hay PJ, Hughes RP, Kiplinger JL. Titanium(IV) trifluoromethyl complexes: New perspectives on bonding from organometallic fluorocarbon chemistry Organometallics. 31: 1484-1499. DOI: 10.1021/Om201055E  0.352
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  0.521
2008 Cantat T, Graves CR, Jantunen KC, Burns CJ, Scott BL, Schelter EJ, Morris DE, Hay PJ, Kiplinger JL. 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. 130: 17537-51. PMID 19053455 DOI: 10.1021/Ja8067287  0.397
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  0.567
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  0.663
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  0.372
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  0.53
2008 Ping Y, Warnke I, Martin RL, Hay PJ. Theoretical studies of the sp2 versus sp3 C-H bond activation chemistry of 2-picoline by (C5Me5) 2An(CH3)2 complexes (An = Th, U) Organometallics. 27: 1384-1392. DOI: 10.1021/Om700927N  0.462
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  0.547
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  0.55
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  0.579
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  0.522
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  0.3
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  0.505
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  0.762
2005 Hayton TW, Boncella JM, Scott BL, Palmer PD, Batista ER, Hay PJ. Synthesis of imido analogs of the uranyl ion. Science (New York, N.Y.). 310: 1941-3. PMID 16373571 DOI: 10.1126/Science.1120069  0.606
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  0.759
2005 Clark DL, Gordon JC, Hay PJ, Poli R. Existence and Stability of Lanthanide−Main Group Element Multiple Bonds. New Paradigms in the Bonding of the 4f Elements. A DFT Study of Cp2CeZ (Z = F+, O, NH, CH-, CH2) and the Ligand Adduct Cp2Ce(CH2)(NH3) Organometallics. 24: 5747-5758. DOI: 10.1021/Om050693Y  0.344
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  0.641
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  0.429
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  0.759
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  0.669
2004 Giesbrecht GR, Gordon JC, Clark DL, Hay PJ, Scott BL, Tait CD. A comparative study of pi-arene-bridged lanthanum arylamide and aryloxide dimers. Solution behavior, exchange mechanisms, and X-ray crystal structures of La2(NH-2,6-iPr2C6H3)6, La(NH-2,6-iPr2C6H3)3(THF)3, and La(NH-2,6-iPr2C6H3)3(py)2. Journal of the American Chemical Society. 126: 6387-401. PMID 15149236 DOI: 10.1021/Ja0398262  0.328
2004 Dattelbaum DM, Omberg KM, Hay PJ, Gebhart NL, Martin RL, Schoonover JR, Meyer TJ. Defining Electronic Excited States Using Time-Resolved Infrared Spectroscopy and Density Functional Theory Calculations Journal of Physical Chemistry A. 108: 3527-3536. DOI: 10.1021/Jp037096E  0.564
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  0.365
2002 Clark DL, Gordon JC, Hay PJ, Martin RL, Poli R. DFT Study of Tris(bis(trimethylsilyl)methyl)lanthanum and -samarium Organometallics. 21: 5000-5006. DOI: 10.1021/Om020506L  0.33
2000 McMahon BH, Stojković BP, Hay PJ, Martin RL, Garcı́a AE. Microscopic model of carbon monoxide binding to myoglobin The Journal of Chemical Physics. 113: 6831-6850. DOI: 10.1063/1.1309524  0.53
2000 Henson NJ, Hay PJ, Redondo A. Computational Studies of Cobalt-Substituted Aluminophosphates† The Journal of Physical Chemistry A. 104: 2423-2431. DOI: 10.1021/Jp991798F  0.388
2000 Hay PJ, Martin RL, Schreckenbach G. Theoretical studies of the properties and solution chemistry of AnO22+ and AnO2+ aquo complexes for An = U, Np, and Pu Journal of Physical Chemistry A. 104: 6259-6270. DOI: 10.1021/Jp000519H  0.404
1999 Hay P, Boehm RC, Kress JD, Martin RL. Theoretical studies of H2 desorption processes in chemical vapor deposition of boron-doped silicon surfaces Surface Science. 436: 175-192. DOI: 10.1016/S0039-6028(99)00661-5  0.302
1999 Schreckenbach G, Hay PJ, Martin RL. Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu) Journal of Computational Chemistry. 20: 70-90. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<70::Aid-Jcc9>3.0.Co;2-F  0.537
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 DOI: 10.1021/Ic980057A  0.518
1998 Hay PJ, Martin RL. Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6 The Journal of Chemical Physics. 109: 3875-3881. DOI: 10.1063/1.476988  0.502
1998 Martin RL, Hay PJ, Pratt LR. Hydrolysis of ferric ion in water and conformational equilibrium Journal of Physical Chemistry A. 102: 3565-3573. DOI: 10.1021/Jp980229P  0.342
1998 Martin RL, Hay PJ, Pratt LR. Hydrolysis of Ferric Ion in Water and Conformational Equilibrium The Journal of Physical Chemistry A. 102: 3565-3573. DOI: 10.1021/jp980229p  0.34
1997 Boehm RC, Kress JD, Martin RL, Hay PJ. A theoretical study of bond energies in model Si-H-Cl molecules using density functional approaches for representing Si surface chemistry Journal of Computational Chemistry. 18: 2075-2085. DOI: 10.1002/(Sici)1096-987X(199712)18:16<2075::Aid-Jcc11>3.0.Co;2-N  0.374
1995 Russo TV, Martin RL, Hay PJ, Rappé AK. Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives The Journal of Chemical Physics. 102: 9315-9321. DOI: 10.1063/1.468798  0.669
1995 Russo TV, Martin RL, Hay PJ. Effective Core Potentials for DFT Calculations The Journal of Physical Chemistry. 99: 17085-17087. DOI: 10.1021/J100047A007  0.565
1994 Russo TV, Martin RL, Hay PJ. Density functional calculations on first‐row transition metals The Journal of Chemical Physics. 101: 7729-7737. DOI: 10.1063/1.468265  0.529
1994 Hay PJ, Martin RL. Theoretical studies of the structures and electronic properties of U(NH2)3 and Np(NH2)3 Journal of Alloys and Compounds. 213: 196-198. DOI: 10.1016/0925-8388(94)90903-2  0.354
1993 Martin RL, Hay PJ. Cluster studies of La2CuO4: CuO6 The Journal of Chemical Physics. 98: 8680-8690. DOI: 10.1063/1.464475  0.406
1992 Ortiz JV, Hay PJ, Martin RL. Role of d and f orbitals in the geometries of low-valent actinide compounds. Ab initio studies of U(CH3)3, Np(CH3)3, and Pu(CH3)3 Journal of the American Chemical Society. 114: 2736-2737. DOI: 10.1021/ja00033a068  0.583
1990 Chen SP, Voter AF, Albers RC, Boring AM, Hay PJ. Investigation Of The Effects of Boron On Ni3 A1 Grain Boundaries By Atomistic Simulations Journal of Materials Research. 5: 955-970. DOI: 10.1557/Jmr.1990.0955  0.511
1989 Chen SP, Voter AF, Albers RC, Boring AM, Hay PJ. Theoretical studies of grain boundaries in Ni3Al with boron or sulfur Scripta Metallurgica. 23: 217-222. DOI: 10.1016/0036-9748(89)90414-6  0.493
1988 Chen SP, Voter AF, Boring AM, Albers RC, Hay PJ. Theoretical Studies of Ni3Al and Nial with Impurities Mrs Proceedings. 133. DOI: 10.1557/Proc-133-149  0.509
1988 Chen SP, Voter AF, Albers RC, Boring AM, Hay PJ. Theoretical Studies of Grain Boundaries in Ni, Al, and Ni3Al with and without Boron Mrs Proceedings. 122. DOI: 10.1557/Proc-122-355  0.501
1986 Rohlfing CM, Hay PJ, Martin RL. An effective core potential investigation of Ni, Pd, and Pt and their monohydrides The Journal of Chemical Physics. 85: 1447-1455. DOI: 10.1063/1.451839  0.487
1985 Hay PJ, Martin RL. All‐electron and valence‐electron calculations on AgH, Ag2, and AgO The Journal of Chemical Physics. 83: 5174-5181. DOI: 10.1063/1.449729  0.471
1983 Martin RL, Hay P. Theoretical studies of chemisorbed oxygen on Ag(110) Surface Science Letters. 130: L283-L288. DOI: 10.1016/0039-6028(83)90248-0  0.525
1981 Martin RL, Hay PJ. Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals The Journal of Chemical Physics. 75: 4539-4545. DOI: 10.1063/1.442621  0.481
1980 Noell JO, Newton MD, Hay PJ, Martin RL, Bobrowicz FW. An ab initio study of the bonding in diatomic nickel The Journal of Chemical Physics. 73: 2360-2371. DOI: 10.1063/1.440386  0.536
1980 NOELL JO, NEWTON MD, HAY PJ, MARTIN RL, BOBROWICZ FW. ChemInform Abstract: AN AB INITIO STUDY OF THE BONDING IN DIATOMIC NICKEL Chemischer Informationsdienst. 11. DOI: 10.1002/Chin.198051002  0.48
1978 Dunning TH, Hay PJ. The covalent and ionic states of the rare gas monofluorides The Journal of Chemical Physics. 69: 134. DOI: 10.1063/1.436397  0.528
1976 Dunning TH, Hay PJ. Electronic states of KrF Applied Physics Letters. 28: 649-651. DOI: 10.1063/1.88610  0.49
1975 Hay PJ, Dunning TH, Goddard WA. Configuration interaction studies of O3 and O+3. Ground and excited states The Journal of Chemical Physics. 62: 3912-3924. DOI: 10.1063/1.430306  0.599
1975 Hay PJ, Thibeault JC, Hoffmann R. Orbital interactions in metal dimer complexes Journal of the American Chemical Society. 97: 4884-4899. DOI: 10.1021/Ja00850A018  0.356
1973 Goddard WA, Dunning TH, Hunt WJ, Hay PJ. Generalized valence bond description of bonding in low-lying states of molecules Accounts of Chemical Research. 6: 368-376. DOI: 10.1021/Ar50071A002  0.592
1973 Hay PJ, Dunning TH, Goddard WA. Theoretical evidence for bound electronic excited states of ozone Chemical Physics Letters. 23: 457-462. DOI: 10.1016/0009-2614(73)89001-3  0.597
1972 Hay PJ, Hunt WJ, Goddard WA. Generalized valence bond description of simple alkanes, ethylene, and acetylene Journal of the American Chemical Society. 94: 8293-8301. DOI: 10.1021/Ja00779A002  0.362
1972 Hay PJ, Hunt WJ, Goddard WA. Theoretical investigations of the trimethylene biradical Journal of the American Chemical Society. 94: 638-640. DOI: 10.1021/Ja00757A057  0.305
1972 Hay P, Hunt W, Goddard W. Generalized valence bond wavefunctions for the low lying states of methylene Chemical Physics Letters. 13: 30-35. DOI: 10.1016/0009-2614(72)80035-6  0.391
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