Enrique R Batista
Enrique R Batista
Verified email at lanl.gov - Homepage
Title
Cited by
Cited by
Year
Calculation of one-electron redox potentials revisited. Is it possible to calculate accurate potentials with density functional methods?
LE Roy, E Jakubikova, MG Guthrie, ER Batista
The Journal of Physical Chemistry A 113 (24), 6745-6750, 2009
2512009
Synthesis of imido analogs of the uranyl ion
TW Hayton, JM Boncella, BL Scott, PD Palmer, ER Batista, PJ Hay
Science 310 (5756), 1941-1943, 2005
2172005
Molecular multipole moments of water molecules in ice Ih
ER Batista, SS Xantheas, H Jónsson
The Journal of chemical physics 109 (11), 4546-4551, 1998
2071998
Uranium azide photolysis results in C–H bond activation and provides evidence for a terminal uranium nitride
RK Thomson, T Cantat, BL Scott, DE Morris, ER Batista, JL Kiplinger
Nature chemistry 2 (9), 723, 2010
1772010
Trends in covalency for d-and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory
SA Kozimor, P Yang, ER Batista, KS Boland, CJ Burns, DL Clark, ...
Journal of the American Chemical Society 131 (34), 12125-12136, 2009
1602009
Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5 Using Cl K-Edge X-ray Absorption Spectroscopy …
SG Minasian, JM Keith, ER Batista, KS Boland, DL Clark, SD Conradson, ...
Journal of the American Chemical Society 134 (12), 5586-5597, 2012
1532012
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
ER Batista, J Heyd, RG Hennig, BP Uberuaga, RL Martin, GE Scuseria, ...
Physical Review B 74 (12), 121102, 2006
1432006
Synthesis and reactivity of the imido analogues of the uranyl ion
TW Hayton, JM Boncella, BL Scott, ER Batista, PJ Hay
Journal of the American Chemical Society 128 (32), 10549-10559, 2006
1282006
Cation–Cation Interactions, Magnetic Communication, and Reactivity of the Pentavalent Uranium Ion [U(NtBu)2]+
LP Spencer, EJ Schelter, P Yang, RL Gdula, BL Scott, JD Thompson, ...
Angewandte Chemie 121 (21), 3853-3856, 2009
1202009
Multipole moments of water molecules in clusters and ice Ih from first principles calculations
ER Batista, SS Xantheas, H Jonsson
The Journal of chemical physics 111 (13), 6011-6015, 1999
1141999
Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study
XD Wen, RL Martin, LE Roy, GE Scuseria, SP Rudin, ER Batista, ...
The Journal of chemical physics 137 (15), 154707, 2012
1082012
New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory
SG Minasian, JM Keith, ER Batista, KS Boland, DL Clark, SA Kozimor, ...
Chemical Science 5 (1), 351-359, 2014
1072014
On the Excited States Involved in the Luminescent Probe [Ru(bpy)2dppz]2+
ER Batista, RL Martin
The Journal of Physical Chemistry A 109 (14), 3128-3133, 2005
1012005
Localization of electronic excitations in conjugated polymers studied by DFT
IH Nayyar, ER Batista, S Tretiak, A Saxena, DL Smith, RL Martin
The Journal of Physical Chemistry Letters 2 (6), 566-571, 2011
982011
Electronic Structure and Spectroscopy of [Ru(tpy)2]2+, [Ru(tpy)(bpy)(H2O)]2+, and [Ru(tpy)(bpy)(Cl)]+
E Jakubikova, W Chen, DM Dattelbaum, FN Rein, RC Rocha, RL Martin, ...
Inorganic chemistry 48 (22), 10720-10725, 2009
972009
Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches
ER Batista, RL Martin, PJ Hay, JE Peralta, GE Scuseria
The Journal of chemical physics 121, 2144, 2004
972004
Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
E Jakubikova, RC Snoeberger III, VS Batista, RL Martin, ER Batista
The Journal of Physical Chemistry A 113 (45), 12532-12540, 2009
842009
Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis
KT Rim, D Eom, SW Chan, M Flytzani-Stephanopoulos, GW Flynn, ...
Journal of the American Chemical Society 134 (46), 18979-18985, 2012
782012
Exchange of an imido ligand in bis (imido) complexes of uranium
TW Hayton, JM Boncella, BL Scott, ER Batista
Journal of the American Chemical Society 128 (39), 12622-12623, 2006
762006
Theoretical studies on the redox potentials of Fe dinuclear complexes as models for hydrogenase
LE Roy, ER Batista, PJ Hay
Inorganic chemistry 47 (20), 9228-9237, 2008
742008
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Articles 1–20