| 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 | 330 | 2009 |
| 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 | 244 | 2005 |
| 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 | 225 | 1998 |
| 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 | 224 | 2015 |
| 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 | 219 | 2010 |
| 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 | 215 | 2012 |
| 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 | 198 | 2009 |
| 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—Condensed Matter and Materials Physics 74 (12), 121102, 2006 | 168 | 2006 |
| 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 | 159 | 2014 |
| 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 | 146 | 2018 |
| 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 | 146 | 2009 |
| 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 | 144 | 2006 |
| 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 | 130 | 2012 |
| 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 | 128 | 2017 |
| 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 | 122 | 1999 |
| 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 | 118 | 2009 |
| 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 | 117 | 2004 |
| 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 | 110 | 2011 |
| 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 | 109 | 2017 |
| Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2 SG Minasian, ER Batista, CH Booth, DL Clark, JM Keith, SA Kozimor, ... Journal of the American Chemical Society 139 (49), 18052-18064, 2017 | 107 | 2017 |
Ping YangLos Alamos National LaboratoryBestätigte E-Mail-Adresse bei lanl.gov
