Computational studies of molecular systems and materials using first-principle quantum mechanical methodologies
Theoretical chemistry and molecular physics
Heavy element chemistry. Understanding of molecular structure and chemical bonding in heavy element compounds
Tranistion-metal organometalic catalysis. Studies of chemical catalytic activity and mechanisms for transition-metal compounds.
Education
Post-doctoral Fellow, Fellow
Columbia University
Ph.D., Physics
University of Washington
Masters of Science, Physics
University of Washington
Licenciado in Physics, Physics
University of Buenos Aires, Buenos Aires
Positions
2016 - Present | Deputy Center Director
2005 - 2016 | Technical Staff Member/Scientist
2003 - 2005 | Post-doctoral fellow
Professional Societies
American Chemical Society
American Physical Society
Publications
“Degradation of alkali-based photocathodes with exposure to residual gases: A first-principle study.” G. Wang, R. Pandey, N.A. Moody, and E.R. Batista. J. Phys. Chem. C (2017) in press
“Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20K.” C. Gianopoulos, V. Zhurov, S. Minasian, E.R. Batista, C. Jelsch, and A. Pinkerton, Inorg. Chem. 56, 1775 (2017)
“Synthesis and Characterization of the Actinium Aquo Ion.” M.G. Ferrier, B.W. Stein, E.R. Batista, J.M. Berg, E.R. Birnbaum, J.W. Engle, K.D. John, S.A. Kozimor, ACS Central Science (2017) in press
“Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi’s catalyst.” X.L. Sheng, E.R. Batista, Y.X. Duan, and Y.H. Tian, Computational and Theoretical Chemistry 1095, 134 (2016)
“Kinetics of Alkali-Based Photocathode Degradation.” V. Pavlenko, F. Liu, H.A. Hoffbauer, N.A. Moody, E.R. Batista, AIP Advances. 6, 115008 (2016)
“Spectroscopic and Computational Investigation of Actinium Coordination Chemistry.” M.G. Ferrier, E.R. Batista, J.M. Berg, E.R. Birnbaum, S. Kozimor et al Nature Communications 7, 12312 (2016)
“Reversible Formation of a Cerium-Bound Terminal Hydride: Ce (C5Me4SiMe3)2(H)(THF).” A.D. Sutton, O. Summerscales, E.R. Batista, B. Scott, M. Wilkerson, European J. of Inorg. Chem. 28, 4551 (2016)
“Extending Stannyl Anion Chemistry to the Actinides: Synthesis and Characterization of a Uranium-Tin Bond.” M.S. Winston, E.R. Batista, P. Yang, A.M. Tondreau, J.M. Boncella Inorg. Chem. 55, 5534 (2016)
“Density Functional Theory Investigation of the LiIn1-xGaxSe2 Solid Solution.” B. Wiggins, E.R. Batista, A. Burger, K. Stassun, A. Stowe Physica Status Solidi (b) 253, 1465-1471 (2016)
“Corrigendum to Diffusion and Island Formation on the ice Ih basal plane surface.” E.R. Batista, Jónsson, H. Comp. Mat. Sci. 102, 338 (2015).
“Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x- (x=3,2).” Löble, M. W.; Keith, J. M.; Altman, A. B.; Stieber, S. C. E.; Batista, E. R.; Boland, K. S.; Conradson, S. D.; Clark, D. L.; Lezama Pacheco, J.; Kozimor, S. A. Journal Of The American Chemical Society. American Chemical Society 137, 2506-2523 (2015)
"Evaluation of nitrogen-rich macrocyclic ligands for the chelation of therapeutic bismuth radioisotopes.” Wilson, J. J.; Ferrier, M.; Radchenko, V.; Maassen, J. R.; Engle, J. W.; Batista, E. R.; Martin, R. L.; Nortier, F. M.; Fassbender, M. E.; John, K. D. Nuclear medicine and biology. 42, 428–438 (2015)
“Origins of the Regioselectivity in the Lutetium triflate Catalyzed Ketalization of Acetone with Glycerol: A DFT Study.” Pierpont, A. W.; Batista, E. R.; Martin, R. L.; Chen, W.; Kim, J. K.; Hoyt, C. B.; Gordon, J. C.; Michalczyk, R.; Silks, L. A. P.; Wu, R. ACS Catalysis. 5, 1013–1019 (2015)
“Reactions of deuterated methanol (CD3OD) on Fe3O4 (111).” Li, Z.; Potapenko, D. V.; Rim, K. T.; Flytzani-Stephanopoulos, M.; Flynn, G. W.; Osgood, R. M.; Wen, X.-D.; Batista, E. R. Journal Of Physical Chemistry C. 119, 1113–1120 (2015)
Book Chapters
E. R. Batista and H. Jónsson. Proceedings of the IIX Workshop on Computational Materials Science, Sardignia 1998. Ed. P. Ruggerone and V. Fiorentini.
E. R. Batista and R. L. Martin. “Natural Transition Orbitals” in von Ragué Schleyer P, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer III HF, Schreiner PR, editors. Encyclopedia of Computational Chemistry (online edition). John Wiley & Sons, Ltd, Chichester, UK. Article online posting date: (2004)
E.R. Batista, R. L. Martin, and P. Yang, “Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes” in M. Dolg Computational Methods in Lanthanide and Actinide Chemistry, Wiley, (2015)
R. L. Martin, P. Bagus, and E. R. Batista, “Computational Methods for Study of Plutonium” in D.L. Clark Plutonium Handbook (2016)
Oops! ¯\_(ツ)_/¯ This profile doesn't have any capabilities listed yet.
