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Chemistry

D-Index
56
Citations
9014
World Ranking
11871
National Ranking
3192

Overview

Enrique R. Batista is affiliated with Los Alamos National Laboratory in the United States. Their research spans multiple fields within materials science and chemistry, focusing particularly on materials chemistry and inorganic chemistry.

Their scholarly output includes numerous publications in prominent venues. Frequent publication venues include:

  • The Cambridge Structural Database
  • Inorganic Chemistry
  • Journal of Chemical Theory and Computation
  • JACS Au
  • Chemical Science

Batista's work covers a variety of main topics in the chemical and materials science domains. These include:

  • X-ray Diffraction in Crystallography
  • Crystallization and Solubility Studies
  • Radioactive element chemistry and processing
  • Crystallography and molecular interactions
  • Lanthanide and Transition Metal Complexes
  • Organometallic Complex Synthesis and Catalysis
  • Nuclear Materials and Properties

The scientist's recent publications reflect a focus on chemical sciences and materials chemistry. Selected recent papers include:

  • The duality of electron localization and covalency in lanthanide and actinide metallocenes, 2020, Chemical Science
  • Comparison of tetravalent cerium and terbium ions in a conserved, homoleptic imidophosphorane ligand field, 2020, Chemical Science
  • δ and φ back-donation in AnIV metallacycles, 2020, Nature Communications
  • Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search, 2021, Journal of Chemical Information and Modeling
  • Isolation and characterization of a californium metallocene, 2021, Nature

Frequent collaborators include:

  • Ping Yang
  • Andrew J. Gaunt
  • Conrad A. P. Goodwin
  • Thomas E. Albrecht-Schmitt
  • Ivan A. Popov

Their fields of study are primarily Materials Science and Chemistry. Within these, key subfields are:

  • Materials Chemistry
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Electrical and Electronic Engineering

Best Publications

  • Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

    Lindsay E. Roy;Elena Jakubikova;M. Graham Guthrie;Enrique R. Batista

  • 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

    Stefan G. Minasian;Jason M. Keith;Enrique R. Batista;Kevin S. Boland

  • Synthesis of imido analogs of the uranyl ion.

    Trevor W. Hayton;James M. Boncella;Brian L. Scott;Phillip D. Palmer

  • Molecular multipole moments of water molecules in ice Ih

    Enrique R. Batista;Sotiris S. Xantheas;Hannes Jónsson

  • Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).

    Matthias W. Löble;Jason M. Keith;Jason M. Keith;Alison B. Altman;S. Chantal E. Stieber

  • Uranium azide photolysis results in C–H bond activation and provides evidence for a terminal uranium nitride

    Robert K. Thomson;Thibault Cantat;Brian L. Scott;David E. Morris

  • 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.

    Stosh A Kozimor;Ping Yang;Enrique R Batista;Kevin S Boland

  • Energy-Degeneracy-Driven Covalency in Actinide Bonding

    Jing Su;Enrique R. Batista;Kevin S. Boland;Sharon E. Bone

  • New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory

    Stefan G. Minasian;Stefan G. Minasian;Jason M. Keith;Enrique R. Batista;Kevin S. Boland

  • Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

    Enrique R. Batista;Jochen Heyd;Richard G. Hennig;Blas P. Uberuaga

  • Cation-cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+.

    Liam P. Spencer;Eric J. Schelter;Ping Yang;Robyn L. Gdula

  • Synthesis and reactivity of the imido analogues of the uranyl ion.

    Trevor W. Hayton;James M. Boncella;Brian L. Scott;Enrique R. Batista

  • On the Origin of Covalent Bonding in Heavy Actinides

    Morgan P. Kelley;Jing Su;Matthew Urban;Morgan Luckey

  • Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

    Xiao-Dong Wen;Richard L. Martin;Lindsay E. Roy;Gustavo E. Scuseria

  • Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex.

    Natalie T. Rice;Ivan A. Popov;Dominic R. Russo;John Bacsa

  • Electronic Structure and Spectroscopy of [Ru(tpy)2]2+, [Ru(tpy)(bpy)(H2O)]2+, and [Ru(tpy)(bpy)(Cl)]+

    Elena Jakubikova;Weizhong Chen;Dana M. Dattelbaum;Francisca N. Rein

  • Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2.

    Stefan G. Minasian;Enrique R. Batista;Corwin H. Booth;David L. Clark

  • Localization of Electronic Excitations in Conjugated Polymers Studied by DFT

    Iffat H. Nayyar;Iffat H. Nayyar;Enrique R. Batista;Enrique R. Batista;Sergei Tretiak;Sergei Tretiak;Avadh Saxena;Avadh Saxena

  • Multipole moments of water molecules in clusters and ice Ih from first principles calculations

    Enrique R. Batista;Sotiris S. Xantheas;Hannes Jónsson

  • Covalency in Americium(III) Hexachloride

    Justin N. Cross;Jing Su;Enrique R. Batista;Samantha K. Cary

  • Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches

    Enrique R. Batista;Richard L. Martin;P. Jeffrey Hay;Juan E. Peralta

  • On the excited states involved in the luminescent probe [Ru(bpy)2dppz]2+.

    Enrique R. Batista;Richard L. Martin

Frequent Co-Authors

Stosh A. Kozimor
Stosh A. Kozimor Los Alamos National Laboratory
Richard L. Martin
Richard L. Martin Los Alamos National Laboratory
Brian L. Scott
Brian L. Scott Los Alamos National Laboratory
David Clark
David Clark University of Glasgow
James M. Boncella
James M. Boncella Los Alamos National Laboratory
Hannes Jónsson
Hannes Jónsson University of Iceland
David K. Shuh
David K. Shuh Lawrence Berkeley National Laboratory
Gustavo E. Scuseria
Gustavo E. Scuseria Rice University
Sergei Tretiak
Sergei Tretiak Los Alamos National Laboratory
Xiaodong Wen
Xiaodong Wen Chinese Academy of Sciences

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