Hay PJ - Search Results

1

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

Hay PJ, Martin RL, Uddin J, Scuseria GE. Hay PJ, et al. J Chem Phys. 2006 Jul 21;125(3):34712. doi: 10.1063/1.2206184. J Chem Phys. 2006. PMID: 16863378

2

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

Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Batista ER, et al. Among authors: hay pj. J Chem Phys. 2004 Aug 1;121(5):2144-50. doi: 10.1063/1.1768518. J Chem Phys. 2004. PMID: 15260768

3

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

Batista ER, Martin RL, Hay PJ. Batista ER, et al. Among authors: hay pj. J Chem Phys. 2004 Dec 8;121(22):11104-11. doi: 10.1063/1.1811607. J Chem Phys. 2004. PMID: 15634063

4

Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory.

Schreckenbach G, Hay PJ, Martin RL. Schreckenbach G, et al. Among authors: hay pj. Inorg Chem. 1998 Aug 24;37(17):4442-4451. doi: 10.1021/ic980057a. Inorg Chem. 1998. PMID: 11670581

5

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

Clark AE, Sonnenberg JL, Hay PJ, Martin RL. Clark AE, et al. Among authors: hay pj. J Chem Phys. 2004 Aug 8;121(6):2563-70. doi: 10.1063/1.1766292. J Chem Phys. 2004. PMID: 15281854

6

Systematic studies of early actinide complexes: thorium(IV) fluoroketimides.

Schelter EJ, Yang P, Scott BL, Re RE, Jantunen KC, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Schelter EJ, et al. Among authors: hay pj. J Am Chem Soc. 2007 Apr 25;129(16):5139-52. doi: 10.1021/ja0686458. Epub 2007 Mar 30. J Am Chem Soc. 2007. PMID: 17394316

7

Revised Basis Sets for the LANL Effective Core Potentials.

Roy LE, Hay PJ, Martin RL. Roy LE, et al. Among authors: hay pj. J Chem Theory Comput. 2008 Jul;4(7):1029-31. doi: 10.1021/ct8000409. J Chem Theory Comput. 2008. PMID: 26636355

8

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).

Clark AE, Martin RL, Hay PJ, Green JC, Jantunen KC, Kiplinger JL. Clark AE, et al. Among authors: hay pj. J Phys Chem A. 2005 Jun 23;109(24):5481-91. doi: 10.1021/jp050339d. J Phys Chem A. 2005. PMID: 16839076

9

Systematic studies of early actinide complexes: uranium(IV) fluoroketimides.

Schelter EJ, Yang P, Scott BL, Thompson JD, Martin RL, Hay PJ, Morris DE, Kiplinger JL. Schelter EJ, et al. Among authors: hay pj. Inorg Chem. 2007 Sep 3;46(18):7477-88. doi: 10.1021/ic700455b. Epub 2007 Aug 11. Inorg Chem. 2007. PMID: 17691767

10

Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory.

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. Kozimor SA, et al. Among authors: hay pj. Inorg Chem. 2008 Jun 16;47(12):5365-71. doi: 10.1021/ic8004932. Epub 2008 May 10. Inorg Chem. 2008. PMID: 18470982

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