• 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
• Organometallic and heterogeneous catalysis
• Electron photoemission and physics of photocathodes

Selected Recent Publications:

Google Schoolar Profile

Book Chapters
• E.R. Batista and R.L. Martin, Natural Transition Orbitals, in P von Ragué Schleyer, NL Allinger, T Clark, J Gasteiger, PA Kollman, HF Schaefer III, PR Schreiner, editors. Encyclopedia of Computational Chemistry, John. Willey & Sons, Ltd, Chichester, UK 2004
• 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) Chapter 14 DOI: 10.1002/9781118688304
• R.L. Martin, P. Bagus, and E.R. Batista, Computational methods for Study of Plutonium, in Plutonium Handbook Ed. D.L. Clark, Wiley (2017), ISBN-10: 0894482017
• J. Su, E.R. Batista, P. Yang, Electronic Structure and Spectroscopy of f-element tris(cyclopentadienyl) complexes, in Rare Earth Elements and Actinides: Progress in Computational Science Applications. Penchoff, D. A., Windus, T. L., Peterson, C. C. Eds.; ACS Symposium Series; American Chemical Society: Washington, DC, 2021; Vol. 1388, Chapter 14, pp 285-327 DOI: 10.1021/bk-2021-1388.ch014

Journal Articles
• D. Burrill, C. Liu, M. Taylor, M. J. Cawkwell, N. Lubbers, D. Perez, E. R. Batista, P. Yang, MLTB: Enhancing transferability and extensibility of density functional tight binding theory with multi-body interaction corrections, J. Chem. Theory and Comp. 21, 1089-1097 (2025). DOI: 10.1021/acs.jctc.4c00858
• M. Yuan, A. J. McNeece, E. A. Dolgopolova, L. Wolfsberg, E. G. Bowes, E. R. Batista, P. Yang, A. Filatov, B. L. Davis, Photoinduced Isomerization of [N₂]^2- in a Bimetallic Lutetium Complex, J. Am. Chem. Soc. 146, 45, 31074-31084 (2024). DOI: 10.1021/jacs.4c10950
• T. J. Summers, M. G. Taylor, L. J. Augustine, J. Janssen, D. Perez, E. R. Batista, P. Yang, On the importance of configuration search to the predictivity of lanthanide selectivity, J. Am. Chem. Soc. 5, 631-641(2025). DOI: 10.1021/jacsau.4c00770
• C. Liu, N. F. Aguirre, M. J. Cawkwell, E. R. Batista, P. Yang., Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th-O Case Study, J. Chem. Theory and Comp. 20, 14, 5923-5936 (2024). DOI: 10.1021/acs.jctc.4c00145
• G. Sachdeva, G. Wang, E. R. Batista, F. J. Freibert, R. Pandey, P. Yang, Impact of Surface Defects on the Binding Strength of Anticorrosion 2D Nanomaterial Surface Coatings of UO₂, ACS Applied Nano Materials 7, 8, 8862-7768 (2024). DOI: 10.1021/acsanm.4c00401
• D. R. Hartline, S. T. Loffler, D. Fehn, J. M. Kasper, F. W. Hainemann, P. Yang, E. R. Batista, K. Meyer, Uranium-Mediated Peroxide Activation and a Precursor towards an Elusive Uranium cis-Dioxo Fleeting Intermediate, J. Am. Chem. Soc. 145 (16), 8927-8938 (2023). DOI: 10.1021/jacs.2c12868