Publications by authors named "ER Batista"

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First-Principles insights into group-V impurities and their impact on germanium detector performance.
Sandip Aryal, Enrique R Batista, Gaoxue Wang

Sci Rep· December 2025

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Probing -Block Covalency at the Limits of Hard-Metal/Soft-Ligand Interactions through Chalcogenoether Complexes.
Jesse Murillo, Maria J Beltrán-Leiva, Novan A G Gray, Daniel J Lussier, Enrique R Batista

J Am Chem Soc· November 2025

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β‑Caryophyllene and Graphene Oxide: A Novel Approach for Managing Wilt in spp.
Andre May, Marcia R Assalin, Bernardo A Halfeld-Vieira, Kátia L Nechet, Eunice R Batista

ACS Omega· October 2025

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Defect-Promoted Catalytic Conversion of Carbon Monoxide to Methanol on ThO Surfaces.
Shukai Yao, Gaoxue Wang, Enrique R Batista, Ping Yang

ACS Appl Mater Interfaces· May 2025

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Unlocking Novel δ and φ Bonding Modes in Actinides via Oxidation State Control.
Maria J Beltran-Leiva, Enrique R Batista, Ping Yang

JACS Au· April 2025

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Structural and Electronic Properties of Anionic (ThO) ( = 2-4) Clusters.
Mingbin Yuan, Burak A Tufekci, Jinheng Xu, Kathryn Foreman, Michael C Heaven, Enrique R Batista

Inorg Chem· March 2025

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MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.
Daniel J Burrill, Chang Liu, Michael G Taylor, Marc J Cawkwell, Danny Perez, Enrique R Batista

J Chem Theory Comput· February 2025

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On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity.
Thomas J Summers, Michael G Taylor, Logan J Augustine, Jan Janssen, Danny Perez, Enrique R Batista

JACS Au· February 2025

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Photoinduced Isomerization of [N] in a Bimetallic Lutetium Complex.
Mingbin Yuan, Andrew J McNeece, Ekaterina A Dolgopolova, Laura Wolfsberg, Eric G Bowes, Enrique R Batista

J Am Chem Soc· November 2024

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Advancing Rare-Earth (4) and Actinide (5) Separation through Machine Learning and Automated High-Throughput Experiments.
Logan J Augustine, Yufei Wang, Sara L Adelman, Enrique R Batista, Stosh A Kozimor

ACS Sustain Chem Eng· November 2024

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Efficient Parameterization of Density Functional Tight-Binding for 5-Elements: A Th-O Case Study.
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang

J Chem Theory Comput· July 2024

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Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State.
Dmytro V Kravchuk, Logan J Augustine, Harindu Rajapaksha, Grant C Benthin, Enrique R Batista

Chemistry· April 2024

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Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics.
Zhou Yu, Enrique R Batista, Ping Yang, Danny Perez

J Chem Theory Comput· March 2024

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Unveiling Hidden Shake-Up Features in the Uranyl M-Edge Spectrum.
Jordan N Ehrman, Kirill Shumilov, Andrew J Jenkins, Joseph M Kasper, Tonya Vitova, Enrique R Batista

JACS Au· March 2024

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Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra, Ba, and Sr cations.
J Connor Gilhula, Lei Xu, Frankie D White, Sara L Adelman, Kelly E Aldrich, Enrique R Batista

Sci Adv· January 2024

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Author Correction: Architector for high-throughput cross-periodic table 3D complex building.
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez

Nat Commun· October 2023

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Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles.
David G Gonzalez, Gaoxue Wang, Enrique R Batista, Ping Yang

Inorg Chem· September 2023

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Structure and Dynamics of NaCl/KCl/CaCl-EuCl ( = 2, 3) Molten Salts.
Bo Li, Zachary R Jones, Cecilia Eiroa-Lledo, Karah E Knope, Veronika Mocko, Enrique R Batista

Inorg Chem· July 2023

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Unusual Actinyl Complexes with a Redox-Active N,S-Donor Ligand.
Jing Su, Yu Gong, Enrique R Batista, Ana F Lucena, Leonor Maria

Inorg Chem· July 2023

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SARS-CoV-2 intra-host diversity, antibody response, and disease severity after reinfection by the variant of concern Gamma in Brazil.
Felipe Gomes Naveca, Valdinete Alves Nascimento, Fernanda Nascimento, Maria Ogrzewalska, Alex Pauvolid-Corrêa, Érika Rocha Batista

Sci Rep· May 2023

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Architector for high-throughput cross-periodic table 3D complex building.
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez

Nat Commun· May 2023

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Sulfate supply decreases barium availability, uptake, and toxicity in lettuce plants grown in a tropical Ba-contaminated soil.
Arnon Afonso de Souza Cardoso, Ana Paula Pereira Nunes, Éder Rodrigues Batista, Lorena Del Carmen Hernandez Nataren, Márcio Felipe Pinheiro Neri Nunes

Environ Sci Pollut Res Int· April 2023

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Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups.
Logan J Augustine, Joseph M Kasper, Tori Z Forbes, Sara E Mason, Enrique R Batista

Inorg Chem· April 2023

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Uranium-Mediated Peroxide Activation and a Precursor toward an Elusive Uranium -Dioxo Fleeting Intermediate.
Douglas R Hartline, Sascha T Löffler, Dominik Fehn, Joseph M Kasper, Frank W Heinemann, Enrique R Batista

J Am Chem Soc· April 2023

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State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives.
Can Liao, Joseph M Kasper, Andrew J Jenkins, Ping Yang, Enrique R Batista

JACS Au· February 2023

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