Enrique R. Batista

Los Alamos National Laboratory — United States

Materials Science · Physical Sciences

55h-index8.5kcitations397works2.82yr avg
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Research Topics

X-ray Diffraction in Crystallography(156), Crystallization and Solubility Studies(153), Radioactive element chemistry and processing(106), Lanthanide and Transition Metal Complexes(49), Nuclear Materials and Properties(36)

Publications397 total

Ab-Initio Exploration of Stoichiometric and Nonstoichiometric CsK <sub>2</sub> Sb Photocathodes for Photoemission Applications
The Journal of Physical Chemistry C·2026
Augmenting Large Language Models for Automated Discovery of f-Element Extractants
2025
First-Principles insights into group-V impurities and their impact on germanium detector performance
Scientific Reports·2025Open Access
Augmenting Large Language Models for Automated Discovery of f-Element Extractants
2025
Isolation of an Americium Complex Containing a Radical Ligand
2025
Probing <i>f</i> -Block Covalency at the Limits of Hard-Metal/Soft-Ligand Interactions through Chalcogenoether Complexes
Journal of the American Chemical Society·2025· 1 cited
Insights into Na<sub>2</sub>O Photocathodes: First-Principles Investigation of Electronic, Vibrational, Optical, Transport, and Surface Properties
The Journal of Physical Chemistry C·2025· 1 cited
Amplification of Lanthanide - f-orbital differences by a Redox-Non-Innocent Semiquinone
2025· 1 citedOpen Access
Stoichiometric and Non-stoichiometric Cesium Potassium Antimonide Photocathodes: Ab-initio Insights into its Properties for Photoemission
arXiv (Cornell University)·2025Open Access
Effect of Group-V Impurities on the Electronic Properties of Germanium Detectors: An Insight from First-Principles Calculations
arXiv (Cornell University)·2025Open Access
First-Principles Insight into Stoichiometric and Non-Stoichiometric Cesium Antimonide Photocathodes: Electronic and Optical Properties for Photoemission
The Journal of Physical Chemistry C·2025· 3 cited
Defect-Promoted Catalytic Conversion of Carbon Monoxide to Methanol on ThO<sub>2</sub> Surfaces
ACS Applied Materials & Interfaces·2025· 2 cited
Unlocking Novel δ and φ Bonding Modes in Actinides via Oxidation State Control
JACS Au·2025· 6 citedOpen Access
Structural and Electronic Properties of Anionic (ThO<sub>2</sub>)<sub>n</sub><sup>–</sup> (<i>n</i> = 2–4) Clusters
Inorganic Chemistry·2025
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity
JACS Au·2024· 11 citedOpen Access
Photoinduced Isomerization of [N<sub>2</sub>]<sup>2–</sup> in a Bimetallic Lutetium Complex
Journal of the American Chemical Society·2024· 8 cited
Advancing Rare-Earth (4<i>f</i>) and Actinide (5<i>f</i>) Separation through Machine Learning and Automated High-Throughput Experiments
ACS Sustainable Chemistry & Engineering·2024· 6 citedOpen Access
On the importance of configuration search to the predictivity of lanthanide selectivity
2024· 2 citedOpen Access
Efficient Parameterization of Density Functional Tight-Binding for 5<i>f</i>-Elements: A Th–O Case Study
Journal of Chemical Theory and Computation·2024· 7 citedOpen Access
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Frequent Co-authors

Richard L. Martin(21), Ping Yang(21), Brian L. Scott(16), Stosh A. Kozimor(15), David L. Clark(9), James M. Boncella(8), Jason M. Keith(8), Kevin S. Boland(8), Stefan G. Minasian(8), David K. Shuh(8), Jing Su(7), P. Jeffrey Hay(5), Steven D. Conradson(5), Marianne P. Wilkerson(5), Henry S. La Pierre(5), L.P. Spencer(5), Trevor W. Hayton(4), S. Chantal E. Stieber(4), Tolek Tyliszczak(4), Samantha K. Cary(4)