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Enrique R Batista
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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
3192009
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
2442005
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
2231998
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
2162010
Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x (x = 3, 2)
MW Löble, JM Keith, AB Altman, SCE Stieber, ER Batista, KS Boland, ...
Journal of the American Chemical Society 137 (7), 2506-2523, 2015
2112015
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
2002012
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
1902009
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
1642006
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
1502014
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
1442006
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
1422009
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), 2012
1322012
Energy-degeneracy-driven covalency in actinide bonding
J Su, ER Batista, KS Boland, SE Bone, JA Bradley, SK Cary, DL Clark, ...
Journal of the American Chemical Society 140 (51), 17977-17984, 2018
1252018
Multipole moments of water molecules in clusters and ice Ih from first principles calculations
ER Batista, SS Xantheas, H Jónsson
The Journal of chemical physics 111 (13), 6011-6015, 1999
1201999
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
1172009
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
1172004
On the origin of covalent bonding in heavy actinides
MP Kelley, J Su, M Urban, M Luckey, ER Batista, P Yang, JC Shafer
Journal of the American Chemical Society 139 (29), 9901-9908, 2017
1132017
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
1102011
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
1032005
Covalency in americium (III) hexachloride
JN Cross, J Su, ER Batista, SK Cary, WJ Evans, SA Kozimor, V Mocko, ...
Journal of the American Chemical Society 139 (25), 8667-8677, 2017
1002017
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