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Enrique Ricardo Batista

Enrique Batista

Email
Phone (505) 667-8177

Expertise

  • 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, Columbia University, New York, NY.  Advisor: Prof. Richard Friesner
  • PhD in Physics.  University of Washington, Seattle, WA.  Dissertation Title: "Development of a New Water-Water Interaction Potential and Application to Molecular Processes in Ice.".  Advisor: Prof. Hannes Jónsson
  • MS in Physics.  University of Washington, Seattle, WA
  • Licenciado in Physics.  University of Buenos Aires, Buenos Aires, Argentina.  Dissertation Title: "Detector Response Function in a Detection System to Search for the 17keV Neutrino."  Advisors: Prof. Daniel DiGregorio and Dr. Hugo Huck
 

LANL Positions

  • Deputy Center Director, Theoretical Division, Center for Non-Linear Studies (CNLS), 2016 - present
  • Technical Staff Member/Scientist, Theoretical Division, T-1: Physics and Chemistry of Materials, 2005 - 2016
  • Post-doctoral fellow, Theoretical Division, T-12: Theoretical Chemistry and Molecular Physics, 2003 - 2005. Advisors: Drs. P. Jeffrey Hay and Richard L. Martin
 

Professional Societies

American Chemical Society

American Physical Society

 

Publications

Journal Papers:

1.     “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

2.     “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)

3.     “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

4.     “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)

5.     “Kinetics of Alkali-Based Photocathode Degradation.” V. Pavlenko, F. Liu, H.A. Hoffbauer, N.A. Moody, E.R. Batista, AIP Advances. 6, 115008 (2016)

6.     “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)

7.     “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)

8.     “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)

9.     “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)

10.  “A Linear Trans-bis (imido) Neptunium (V) Actinyl Analog: Np V(NDipp)2 (tBu 2bipy)2 Cl” J.L. Brown, A.J. Gaunt, E.R. Batista, J.M. Boncella, S.D. Reilly, and N.C. Tomson, J. Am. Chem. Soc. 137, 9583-9586 (2015)

11.  “Corrigendum to Diffusion and Island Formation on the ice Ih basal plane surface.” E.R. Batista, Jónsson, H. Comp. Mat. Sci. 102, 338 (2015).

12.  “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)

13.  “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)

14.  “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)

15.  “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)

16.  “Understanding ketone hydrodeoxygenation for the production of fuels and feedstocks from biomass.” King, A. E.; Brooks, T. J.; Tian, Y.-H.; Batista, E. R.; Sutton, A. D. ACS Catalysis. 5, 1223–1226 (2015)

17.  Wen, X.-D.; Löble, M. W.; Batista, E. R.; Bauer, E.; Boland, K. S.; Burrell, A. K.; Conradson, S. D.; Daly, S. R.; Kozimor, S. A.; Minasian, S. G. Journal of Electron Spectroscopy and Related Phenomena. Elsevier 2014, pp 81–87

18.  Actinide Research Quarterly, Seaborg Institute, LANL. December 23, 2013, pp 1–19.

19.  “Carbon K-edge x-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.” Minasian, S. G.; Keith, J. M.; Batista, E. R.; Boland, K. S.; Kozimor, S. A.; Martin, R. L.; Shuh, D. K.; Tyliszczak, T.; Vernon, L. J. Journal Of The American Chemical Society. American Chemical Society October 135, 14731–14740 (2013)

20.   Wen, X.-D.; Martin, R. L.; Scuseria, G. E.; Rudin, S. P.; Batista, E. R. Journal Of Physical Chemistry C. June 27, 2013, pp 13122–13128.

21.  “A transferable H2O interaction potential based on a single center multipole expansion: SCME,” K. T. Wikfeldt, E. R. Batista, F. D. Villa, and H. Jonsson, Phys. Chem. Chem. Phys. (in press 2013)

22.  “A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides”, X.-D. Wen, R.L. Martin, G.E. Scuseria, S.P. Rudin, and E.R. Batista, J Phys Chem C 117, 13122 (2013).

23.  “Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers,” S. Kilina, N. Dandu, E.R. Batista, A. Saxena, R.L. Martin, D.L. Smith, and S. Tretiak, J Phys Chem Lett 4, 1453 (2013).

24.  “Covalency in Metal--Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory,” S.G. Minasian, J.M. Keith, E.R. Batista, K.S. Boland, J.A. Bradley, S.R. Daly, S.A. Kozimor, W.W. Lukens, R.L. Martin, D. Nordlund, G.T. Seidler, D.K. Shuh, D. Sokaras, T. Tyliszczak, G.L. Wagner, T.-C. Weng, and P. Yang, Journal of the American Chemical Society 135, 1864 (2013).

25.  “Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers,” I.H. Nayyar, E.R. Batista, S. Tretiak, A. Saxena, D.L. Smith, and R.L. Martin, J Chem Theory Comput 9, 1144 (2013).

26.  “Screened hybrid and DFT + Ustudies of the structural, electronic, and optical properties of U 3O 8,” X.-D. Wen, R.L. Martin, G.E. Scuseria, S.P. Rudin, E.R. Batista, and A.K. Burrell, J Phys-Condens Mat 25, 025501 (2013).

27.  “Functional group dependence of the acid catalyzed ring opening of biomass derived furan rings: an experimental and theoretical study,” C.R. Waidmann, A.W. Pierpont, E.R. Batista, J.C. Gordon, R.L. Martin, R.M. West, and R. Wu, Catalysis Science & Technology (2013).

28.  “Synthesis and characterization of a tetrathiafulvalene-salphen actinide complex,” C. Bejger, Y.-H. Tian, B.J. Barker, K.S. Boland, B.L. Scott, E.R. Batista, S.A. Kozimor, and J.L. Sessler, Dalton Trans 42, 6716 (2013).

29.  “Effect of trans- and cis-isomeric defects on the localization of the charged excitations in -conjugated organic polymers,” I.H. Nayyar, E.R. Batista, S. Tretiak, A. Saxena, D.L. Smith, and R.L. Martin, Journal of Polymer Science Part B-Polymer Physics 51, 935 (2013).

30.  “Tetrahalide Complexes of the [U (NR) 2] 2+ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy,” L.P. Spencer, P. Yang, S.G. Minasian, R.E. Jilek, E.R. Batista, K.S. Boland, J.M. Boncella, S.D. Conradson, D.L. Clark, T.W. Hayton, S.A. Kozimor, R.L. Martin, M.M. MacInnes, A.C. Olson, B.L. Scott, D.K. Shuh, and M.P. Wilkerson, Journal of the American Chemical Society 135, 2279 (2013).

31.  “Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe 3O 4: Implications for Catalysis,” K.T. Rim, D. Eom, S.-W. Chan, M. Flytzani-Stephanopoulos, G.W. Flynn, X.-D. Wen, and E.R. Batista, Journal of the American Chemical Society 134, 18979 (2012).

32.  “Exploring Electrochemical Windows of Room-Temperature Ionic Liquids: A Computational Study,” Y.-H. Tian, G.S. Goff, W.H. Runde, and E.R. Batista, J Phys Chem B 116, 11943 (2012).

33.  “Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations,” S.R. Daly, J.M. Keith, E.R. Batista, K.S. Boland, D.L. Clark, S.A. Kozimor, and R.L. Martin, Journal of the American Chemical Society 134, 14408 (2012).

34.  “Probing Ni[S 2PR 2] 2Electronic Structure to Generate Insight Relevant to Minor Actinide Extraction Chemistry,” S.R. Daly, J.M. Keith, E.R. Batista, K.S. Boland, S.A. Kozimor, R.L. Martin, and B.L. Scott, Inorganic Chemistry 51, 7551 (2012).

35.  “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 and Time-Dependent Density Functional Theory,” S.G. Minasian, J.M. Keith, E.R. Batista, K.S. Boland, D.L. Clark, S.D. Conradson, S.A. Kozimor, R.L. Martin, D.E. Schwarz, D.K. Shuh, G.L. Wagner, M.P. Wilkerson, L.E. Wolfsberg, and P. Yang, Journal of the American Chemical Society 134, 5586 (2012).

36.  “Theoretical Examination of the Thermodynamic Factors in the Selective Extraction of Am 3+from Eu 3+by Dithiophosphinic Acids,” J.M. Keith and E.R. Batista, Inorganic Chemistry 51, 13 (2012).

37.  “Rotational Rehybridization and the High Temperature Phase of UC2,” X.D. Wen, S.P. Rudin, E.R. Batista, and D.L. Clark, Inorganic Chemistry 51, 12650 (2012).

38.  “Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study,” X.-D. Wen, R.L. Martin, L.E. Roy, G.E. Scuseria, S.P. Rudin, E.R. Batista, T.M. McCleskey, B.L. Scott, E. Bauer, J.J. Joyce, and T. Durakiewicz, J Chem Phys 137, 154707 (2012).

39.  “Differences in actinide metal--ligand orbital interactions: comparison of U (IV) and Pu (IV) beta-ketoiminate N, O donor complexes,” D.D. Schnaars, E.R. Batista, A.J. Gaunt, T.W. Hayton, I. May, S.D. Reilly, B.L. Scott, and G. Wu, Chem. Commun. (Camb.) 47, 7647 (2011).

40.  “Circularly polarized photoluminescence from platinum porphyrins in organic hosts: Magnetic field and temperature dependence,” C.V. Diaconu, E.R. Batista, R.L. Martin, D.L. Smith, B.K. Crone, and S.A. Crooker, J Appl Phys 109, 075315 (2011).

41.  “Localization of Electronic Excitations in Conjugated Polymers Studied by DFT,” I.H. Nayyar, E.R. Batista, S. Tretiak, A. Saxena, D.L. Smith, and R.L. Martin, J Phys Chem Lett 2, 566 (2011).

42.  “Experimental and theoretical comparison of the O K-edge non-resonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4,” J.A. Bradley, P. Yang, E.R. Batista, K.S. Boland, C.J. Burns, D.L. Clark, S.D. Conradson, S.A. Kozimor, R.L. Martin, G.T. Seidler, B.L. Scott, D.K. Shuh, T. Tyliszczak, M.P. Wilkerson, and L.E. Wolfsberg, Journal of the American Chemical Society 132, 13914 (2010).

43.  “Uranium azide photolysis results in C-H bond activation and provides evidence for a terminal uranium nitride.,” R.K. Thomson, T. Cantat, B.L. Scott, D.E. Morris, E.R. Batista, and J.L. Kiplinger, Nature Chemistry 2, 723 (2010).

44.  “Luminescence in Ce(IV) polyoxometalate [Ce(W5O18)2]8-: a combined experimental and theoretical study.,” L.E. Roy, D. Ortiz-Acosta, E.R. Batista, B.L. Scott, M.W. Blair, I. May, R.E. Del Sesto, and R.L. Martin, Chem. Commun. (Camb.) 46, 1848 (2010).

45.  “Systematic study of modifications to ruthenium(II) polypyridine dyads for electron injection enhancement.,”  E. Jakubikova, R.L. Martin, and E.R. Batista, Inorganic Chemistry 49, 2975 (2010).

46.  “Actinide redox-active ligand complexes: reversible intramolecular electron-transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF).,” E.J. Schelter, R. Wu, B.L. Scott, J.D. Thompson, T. Cantat, K.D. John, E.R. Batista, D.E. Morris, and J.L. Kiplinger, Inorganic Chemistry 49, 924 (2010).

47.  “Uranium(VI) bis(imido) disulfonamide and dihalide complexes: Synthesis density functional theory analysis,” L.P. Spencer, P. Yang, B.L. Scott, E.R. Batista, and J.M. Boncella, Comptes Rendus Chimie 13, 758 (2010).

48.  “Nature of Bonding in Complexes Containing "Supershort" Metal-Metal Bonds. Raman and Theoretical Study of M-2(dmp)(4) [M = Cr (Natural Abundance Cr, Cr-50, and Cr-54) and Mo; dmp=2,6-Dimethoxyphenyl],” R.E. Da Re, J.L. Eglin, C.N. Carlson, K.D. John, D.E. Morris, W.H. Woodruff, J.A. Bailey, E. Batista, R.L. Martin, F.A. Cotton, E.A. Hillard, C.A. Murillo, A.P. Sattelberger, and R.J. Donohoe, Journal of the American Chemical Society 132, 1839 (2010).

49.  “Oxidative addition to U(V)-U(V) dimers: facile routes to uranium(VI) bis(imido) complexes.,” L.P. Spencer, P. Yang, B.L. Scott, E.R. Batista, and J.M. Boncella, Inorganic Chemistry 48, 11615 (2009).

50.  “Electronic structure and spectroscopy of [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H(2)O)](2+), and [Ru(tpy)(bpy)(Cl)](+).,” E. Jakubikova, W. Chen, D.M. Dattelbaum, F.N. Rein, R.C. Rocha, R.L. Martin, and E.R. Batista, Inorganic Chemistry 48, 10720 (2009).

51.  “The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules.,” E.M. Sproviero, M.B. Newcomer, J.A. Gascon, E.R. Batista, G.W. Brudvig, and V.S. Batista, Photosyn. Res. 102, 455 (2009).

52.  “Theoretical studies on the stability of molecular platinum catalysts for hydrogen production.,” L.E. Roy, G. Scalmani, R. Kobayashi, and E.R. Batista, Dalton Trans. 6719 (2009).

53.  “Uranium(VI) bis(imido) chalcogenate complexes: synthesis and density functional theory analysis.,” L.P. Spencer, P. Yang, B.L. Scott, E.R. Batista, and J.M. Boncella, Inorganic Chemistry 48, 2693 (2009).

54.  “Cation-cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+.,” L.P. Spencer, E.J. Schelter, P. Yang, R.L. Gdula, B.L. Scott, J.D. Thompson, J.L. Kiplinger, E.R. Batista, and J.M. Boncella, Angew. Chem. Int. Ed. Engl. 48, 3795 (2009).

55.  “Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?,” L.E. Roy, E. Jakubikova, M.G. Guthrie, and E.R. Batista, J Phys Chem A 113, 6745 (2009).

56.  “Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)-Polypyridine Complexes,” E. Jakubikova, R.C.I. Snoeberger, V.S. Batista, R.L. Martin, and E.R. Batista, J Phys Chem A 113, 12532 (2009).

57.  “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,” S.A. Kozimor, P. Yang, E.R. Batista, K.S. Boland, C.J. Burns, D.L. Clark, S.D. Conradson, R.L. Martin, M.P. Wilkerson, and L.E. Wolfsberg, Journal of the American Chemical Society 131, 12125 (2009).

58.  “Theoretical studies on the redox potentials of Fe dinuclear complexes as models for hydrogenase.,” L.E. Roy, E.R. Batista, and P.J. Hay, Inorganic Chemistry 47, 9228 (2008).

59.  “Electronic structure of self-assembled amorphous polyfluorenes.,” S. Kilina, E.R. Batista, P. Yang, S. Tretiak, A. Saxena, R.L. Martin, and D.L. Smith, ACS Nano 2, 1381 (2008).

60.  “Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory.,” S.A. Kozimor, P. Yang, E.R. Batista, K.S. Boland, C.J. Burns, C.N. Christensen, D.L. Clark, S.D. Conradson, P.J. Hay, J.S. Lezama, R.L. Martin, D.E. Schwarz, M.P. Wilkerson, and L.E. Wolfsberg, Inorganic Chemistry 47, 5365 (2008).

61.  “Imido exchange in bis (imido) uranium (vi) complexes with aryl isocyanates,” L.P. Spencer, P. Yang, B.L. Scott, E.R. Batista, and J.M. Boncella, Journal of the American Chemical Society 130, 2930 (2008).

62.  “Synthesis, crystallographic characterization, and conformational prediction of a structurally unique molecular mixed-ligand U(VI) solid, Na-6[UO2(O-2)(2)(OH)(2)](OH)(2)center dot 14H(2)O,”  R.A. Zehnder, E.R. Batista, B.L. Scott, S.M. Peper, G.S. Goff, and W.H. Runde, in Radiochim Acta (2008), pp. 575–578.

63.  “Electron localization in the ground state of the ruthenium blue dimer,” E.R. Batista and R.L. Martin, Journal of the American Chemical Society 129, 7224 (2007).

64.  “Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene,” P. Yang, E.R. Batista, S. Tretiak, A. Saxena, R.L. Martin, and D.L. Smith, Phys Rev B 76, 241201 (2007).

65.   “Synthesis and reactivity of the imido analogues of the uranyl ion.,” T.W. Hayton, J.M. Boncella, B.L. Scott, E.R. Batista, and P.J. Hay, Journal of the American Chemical Society 128, 10549 (2006).

66.  “A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials,” J.A. Gascon, S.S.F. Leung, E.R. Batista, and V.S. Batista, J Chem Theory Comput 2, 175 (2006).

67.  “Exchange of an imido ligand in bis(imido) complexes of uranium,” T.W. Hayton, J.M. Boncella, B.L. Scott, and E.R. Batista, Journal of the American Chemical Society 128, 12622 (2006).

68.  “Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects,” E.R. Batista, J. Heyd, R.G. Hennig, B.P. Uberuaga, R.L. Martin, G.E. Scuseria, C.J. Umrigar, and J.W. Wilkins, Phys Rev B 74, 121102 (2006).

69.  “Synthesis of imido analogs of the uranyl ion.,” T.W. Hayton, J.M. Boncella, B.L. Scott, P.D. Palmer, E.R. Batista, and P.J. Hay, Science 310, 1941 (2005).

70.  “All-electron hybrid density functional calculations on UFn and UCln (n=1-6),” J. Peralta, E. Batista, G. Scuseria, and R. Martin, J Chem Theory Comput 1, 612 (2005).

71.  “Exciton localization in a Pt-acetylide complex,” E. BATISTA and R. Martin, J Phys Chem A 109, 9856 (2005).

72.  “On the excited states involved in the luminescent probe [Ru(bpy)(2)dppz](2+),” E. Batista and R. Martin, J Phys Chem A 109, 3128 (2005).

73.  “What determines the sticking probability of water molecules on ice?,” E. Batista, P. Ayotte, A. Bilic, B. Kay, and H. Jonsson, Phys Rev Lett 95, 223201 (2005).

73.53 - “Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,…,6).,” E.R. Batista, R.L. Martin, and P.J. Hay, J Chem Phys 121, 11104 (2004).

74.  “Scanning Tunneling Microscopy and Theoretical Study of Competitive Reactions in the Dissociative Chemisorption of CCl 4on Iron Oxide Surfaces,” K.T. Rim, T. Müller, J.P. Fitts, K. Adib, N. Camillone, R.M. Osgood, E.R. Batista, R.A. Friesner, S.A. Joyce, and G.W. Flynn, J Phys Chem B 108, 16753 (2004).

75.  “Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches,” E.R. Batista, R.L. Martin, P.J. Hay, J.E. Peralta, and G.E. Scuseria, J Chem Phys 121, 2144 (2004).

76.  “A Self-Consistent Charge-Embedding Methodology for ab Initio Quantum Chemical Cluster Modeling of Ionic Solids and Surfaces:  Application to the (001) Surface of Hematite (alpha-Fe2O3),” E.R. Batista and R.A. Friesner, J Phys Chem B 106, 8136 (2002).

77.  “Diffusion and Island formation on the ice Ih basal plane surface,” E. Batista and H. Jonsson, Comp Mater Sci 20, 325 (2001).

78.   “Electric fields in ice and near water clusters,” E. BATISTA, S. Xantheas, and H. Jonsson, J Chem Phys 112, 3285 (2000).

79.  “Elastic sheet method for identifying atoms in molecules,” B. Uberuaga, E. Batista, and H. Jonsson, J Chem Phys 111, 10664 (1999).

80.  “Multipole moments of water molecules in clusters and ice Ih from first principles calculations,” E. BATISTA, S. Xantheas, and H. Jonsson, J Chem Phys 111, 6011 (1999).

81.  “Molecular multipole moments of water molecules in ice Ih,” E. Batista, S. Xantheas, and H. Jonsson, J Chem Phys 109, 4546 (1998).

82.  “No Evidence of the 17-keV Neutrino in the Decay of 71Ge,” D. DiGregorio, S. Gil, H. Huck, E.R. Batista, A. Ferrero, and A. Gattone, Phys Rev C 47, 2916 (1993).

 

Book Chapters:

 

1.     E. R. Batista and H. Jónsson. Proceedings of the IIX Workshop on Computational Materials Science, Sardignia 1998. Ed. P. Ruggerone and V. Fiorentini.

2.     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)

3.     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)

4.     R. L. Martin, P. Bagus, and E. R. Batista, “Computational Methods for Study of Plutonium” in D.L. Clark Plutonium Handbook (2016)