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Enrique R. Batista

Deputy Director of CNLS
Los Alamos National Laboratory

Theoretical Molecular Physics and Computational Chemistry

Enrique R. Batista

Office: TA-3, Bldg. 1690, Room 101A
Mail Stop: B258
Phone: (505) 667-8177
Fax: (505) 665-2659
home page

 Educational Background/Employment:
  • Ph.D., Molecular Physics, University of Washington, Seattle, WA
  • M.S., Physics, University of Washington, Seattle, WA
  • B.S., Physics (Honors), University of Buenos Aires, Argentina

  • Employment:
    • 2003 – present, Los Alamos National Laboratory, Los Alamos, NM
      • 2016 – present, Deputy Center Director, Center for Non-Linear Studies
      • 2008 – 2016, Scientist, T-1 Group: Physics and Chemistry of Materials
      • 2005 – 2008, Technical Staff Member, T-12 Group: Theoretical Chemistry and Molecular Physics
      • 2003 – 2005, Postdoctoral Fellow, T-12 Group: Theoretical Chemistry and Molecular Physics
    • 1999 – 2002 Columbia University, New York, NY
      Postdoctoral Fellow, Environmental Molecular Sciences Institute

Research Interests:

  • 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 organometallic catalysis. Studies of chemical catalytic activity and mechanisms for transition-metal compounds.

Selected Recent Publications:

    Google Schoolar Profile

    Book Chapters
    • E.R. Batista, R. L. Martin, and P. Yang, Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes, in Computational Methods in Lanthanide and Actinide Chemistry Ed. M. Dolg, Wiley, (2015)
    • R.L. Martin, P. Bagus, and E.R. Batista, Computational methods for Study of Plutonium, in Plutonium Handbook Ed. D.L. Clark, Wiley (2017)

    Journal Articles
    • G. Wang, R. Pandey, N.A. Moody, and E.R. Batista, Degradation of alkali-based photocathodes with exposure to residual gases: A first-principle study, J. Phys. Chem. C 121, 8399-8408 (2017). (abstract)
    • C. Gianopoulos, V. Zhurov, S. Minasian, E.R. Batista, C. Jelsch, and A. Pinkerton, Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20K, Inorg. Chem. 56, 1775 (2017). (abstract)
    • M.G. Ferrier, B.W. Stein, E.R. Batista, J.M. Berg, E.R. Birnbaum, J.W. Engle, K.D. John, S.A. Kozimor, Synthesis and Characterization of the Actinium Aquo Ion., ACS Central Science 3, 176-185 (2017). (abstract)
    • X.L. Sheng, E.R. Batista, Y.X. Duan, and Y.H. Tian, Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi's catalyst, Computational and Theoretical Chemistry 1095, 134 (2016). (abstract)
    • V. Pavlenko, F. Liu, H.A. Hoffbauer, N.A. Moody, E.R. Batista, Kinetics of Alkali-Based Photocathode Degradation., AIP Advances 6, 115008 (2016). (abstract)
    • M.G. Ferrier, E.R. Batista, J.M. Berg, E.R. Birnbaum, S. Kozimor et al, Spectroscopic and Computational Investigation of Actinium Coordination Chemistry., Nature Communications 7, 12312 (2016). (abstract)
    • A.D. Sutton, O. Summerscales, E.R. Batista, B. Scott, M. Wilkerson, Reversible Formation of a Cerium-Bound Terminal Hydride: Ce (C5Me4SiMe3)2(H)(THF), European J. of Inorg. Chem. 28, 4551 (2016). (abstract)
    • M.S. Winston, E.R. Batista, P. Yang, A.M. Tondreau, J.M. Boncella, Extending Stannyl Anion Chemistry to the Actinides: Synthesis and Characterization of a Uranium-Tin Bond, Inorg. Chem. 55, 5534 (2016). (abstract)
    • B. Wiggins, E.R. Batista, A. Burger, K. Stassun, A. Stowe, Density Functional Theory Investigation of the LiIn1-xGaxSe2 Solid Solution, Physica Status Solidi (b) 253, 1465-1471 (2016). (abstract)
    • J.L. Brown, A.J. Gaunt, E.R. Batista, J.M. Boncella, S.D. Reilly, and N.C. Tomson, A Linear Trans-bis (imido) Neptunium (V) Actinyl Analog: Np V(NDipp)2 (tBu2 bpy)2Cl, J. Am. Chem. Soc. 137, 9583-9586 (2015). (abstract)
    • 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, Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x- (x=3,2)., J. Am. Chem. Soc.. 137, 2506-2523 (2015). (abstract)
    • 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, Evaluation of nitrogen-rich macrocyclic ligands for the chelation of therapeutic bismuth radioisotopes, Nuclear medicine and biology 42, 428-438 (2015). (abstract)
    • 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, Origins of the Regioselectivity in the Lutetium triflate Catalyzed Ketalization of Acetone with Glycerol: A DFT Study., ACS Catalysis 5, 1013-1019 (2015). (abstract)
    • Li, Z.; Potapenko, D. V.; Rim, K. T.; Flytzani-Stephanopoulos, M.; Flynn, G. W.; Osgood, R. M.; Wen, X.-D.; Batista, E. R, Reactions of deuterated methanol (CD3OD) on Fe3O4 (111).", J. Chem. Phys. C. 119, 1113-1120 (2015). (abstract)
    • King, A. E.; Brooks, T. J.; Tian, Y.-H.; Batista, E. R.; Sutton, A. D., Understanding ketone hydrodeoxygenation for the production of fuels and feedstocks from biomass.", ACS Catalysis 5, 1223-1226 (2015). (abstract)
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