Enrique R Batista (Enrique Batista)

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 62

Top Venues

Inorganic chemistry

Journal of chemical theory and computation

Journal of the American Chemical Society

Nature communications

Los Alamos National Laboratory

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Los Alamos National Laboratory

United States

Deputy Director :: Center for NonLinear Studies, Theoretical Division

Los Alamos National Laboratory

United States

Scientist :: Theoretical Division

Publications

Zhou Yu, Enrique R Batista, Ping Yang, Danny Perez
Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics. Journal of chemical theory and computation (2024)
Jordan N Ehrman, Kirill Shumilov, Andrew J Jenkins, Joseph M Kasper, Tonya Vitova, Enrique R Batista, Ping Yang, Xiaosong Li
Unveiling Hidden Shake-Up Features in the Uranyl M 4 -Edge Spectrum. JACS Au 4 (3) (2024)
J Connor Gilhula, Lei Xu, Frankie D White, Sara L Adelman, Kelly E Aldrich, Enrique R Batista, David Dan, Zachary R Jones, Stosh Anthony Kozimor, Harris E Mason, Rachel L Meyer, Nikki A Thiele, Ping Yang, Mingbin Yuan
Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra 2+ , Ba 2+ , and Sr 2+ cations. Science advances 10 (1) (2024)
J Connor Gilhula, Lei Xu, Frankie D White, Sara L Adelman, Kelly E Aldrich, Enrique R Batista, David Dan, Zachary R Jones, Stosh Anthony Kozimor, Harris E Mason, Rachel L Meyer, Nikki A Thiele, Ping Yang, Mingbin Yuan
Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra 2+ , Ba 2+ , and Sr 2+ cations. Science advances 10 (1) (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
Jordan N Ehrman, Kirill Shumilov, Andrew J Jenkins, Joseph M Kasper, Tonya Vitova, Enrique R Batista, Ping Yang, Xiaosong Li
Unveiling Hidden Shake-Up Features in the Uranyl M 4 -Edge Spectrum. JACS Au 4 (3) (2024)
Chang Liu, Néstor F Aguirre, Marc J Cawkwell, Enrique R Batista, Ping Yang
Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th-O Case Study. Journal of chemical theory and computation 20 (14) (2024)
J Connor Gilhula, Lei Xu, Frankie D White, Sara L Adelman, Kelly E Aldrich, Enrique R Batista, David Dan, Zachary R Jones, Stosh Anthony Kozimor, Harris E Mason, Rachel L Meyer, Nikki A Thiele, Ping Yang, Mingbin Yuan
Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra 2+ , Ba 2+ , and Sr 2+ cations. Science advances 10 (1) (2024)
Zhou Yu, Enrique R Batista, Ping Yang, Danny Perez
Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics. Journal of chemical theory and computation 20 (6) (2024)
Bo Li, Zachary R Jones, Cecilia Eiroa-Lledo, Karah E Knope, Veronika Mocko, Benjamin W Stein, Jennifer N Wacker, Stosh Anthony Kozimor, Enrique R Batista, Ping Yang
Structure and Dynamics of NaCl/KCl/CaCl 2 -EuCl n ( n = 2, 3) Molten Salts. Inorganic chemistry (2023)
Logan J Augustine, Joseph M Kasper, Tori Z Forbes, Sara E Mason, Enrique R Batista, Ping Yang
Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups. Inorganic chemistry (2023)
Douglas R Hartline, Sascha T Löffler, Dominik Fehn, Joseph M Kasper, Frank W Heinemann, Ping Yang, Enrique R Batista, Karsten Meyer
Uranium-Mediated Peroxide Activation and a Precursor toward an Elusive Uranium cis -Dioxo Fleeting Intermediate. Journal of the American Chemical Society (2023)
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez, Ping Yang
Author Correction: Architector for high-throughput cross-periodic table 3D complex building. Nature communications 14 (1) (2023)
Jing Su, Yu Gong, Enrique R Batista, Ana F Lucena, Leonor Maria, Joaquim Marçalo, Michael J van Stipdonk, Giel Berden, Jonathan Martens, Jos Oomens, John K Gibson, Ping Yang
Unusual Actinyl Complexes with a Redox-Active N,S-Donor Ligand. Inorganic chemistry (2023)
Can Liao, Joseph M Kasper, Andrew J Jenkins, Ping Yang, Enrique R Batista, Michael J Frisch, Xiaosong Li
State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. JACS Au 3 (2) (2023)
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez, Ping Yang
Architector for high-throughput cross-periodic table 3D complex building. Nature communications 14 (1) (2023)
Can Liao, Joseph M Kasper, Andrew J Jenkins, Ping Yang, Enrique R Batista, Michael J Frisch, Xiaosong Li
State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. JACS Au 3 (2) (2023)
David G Gonzalez, Gaoxue Wang, Enrique R Batista, Ping Yang
Impact of Surface Oxidation on the Morphology of Uranium Dioxide Nanoparticles. Inorganic chemistry (2023)
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez, Ping Yang
Architector for high-throughput cross-periodic table 3D complex building. Nature communications 14 (1) (2023)
Michael G Taylor, Daniel J Burrill, Jan Janssen, Enrique R Batista, Danny Perez, Ping Yang
Architector for high-throughput cross-periodic table 3D complex building. Nature communications 14 (1) (2023)
Kelly E Aldrich, Ivan A Popov, Harrison D Root, Enrique R Batista, Samuel M Greer, Stosh Anthony Kozimor, Laura Margaret Lilley, Maksim Y Livshits, Veronika Mocko, Michael T Janicke, Brian L Scott, Benjamin W Stein, Ping Yang
Synthesis, solid-state, solution, and theoretical characterization of an "in-cage" scandium-NOTA complex. Dalton transactions (Cambridge, England : 2003) 51 (26) (2022)
Xiaobin Zhang, Sara L Adelman, Brian T Arko, Channa R De Silva, Jing Su, Stosh Anthony Kozimor, Veronika Mocko, Jenifer C Shafer, Benjamin W Stein, Georg Schreckenbach, Enrique R Batista, Ping Yang
Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects. Inorganic chemistry 61 (30) (2022)
Joseph M Kasper, Xiaosong Li, Stosh Anthony Kozimor, Enrique R Batista, Ping Yang
Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes. Journal of chemical theory and computation 18 (4) (2022)
Ivan A Popov, Brennan S Billow, Stephanie H Carpenter, Enrique R Batista, James M Boncella, Aaron M Tondreau, Ping Yang
An Allyl Uranium(IV) Sandwich Complex: Are ϕ Bonding Interactions Possible? Chemistry (Weinheim an der Bergstrasse, Germany) 28 (27) (2022)
Natalie T Rice, Ivan A Popov, Rebecca K Carlson, Samuel M Greer, Andrew C Boggiano, Benjamin W Stein, John Bacsa, Enrique R Batista, Ping Yang, Henry S La Pierre
Spectroscopic and electrochemical characterization of a Pr 4+ imidophosphorane complex and the redox chemistry of Nd 3+ and Dy 3+ complexes. Dalton transactions (Cambridge, England : 2003) 51 (17) (2022)
Anwesa Karmakar, Rangachary Mukundan, Ping Yang, Enrique R Batista
Screening of metal complexes and organic solvents using the COSMOSAC-LANL model to enhance the energy density in a non-aqueous redox flow cell: an insight into the solubility. Physical chemistry chemical physics : PCCP 23 (37) (2021)
Jing Su, Thibault Cheisson, Alex McSkimming, Conrad A P Goodwin, Ida M DiMucci, Thomas Albrecht-Schönzart, Brian L Scott, Enrique R Batista, Andrew J Gaunt, Stosh Anthony Kozimor, Ping Yang, Eric J Schelter
Complexation and redox chemistry of neptunium, plutonium and americium with a hydroxylaminato ligand. Chemical science 12 (40) (2021)
Conrad A P Goodwin, Anthony W Schlimgen, Thomas E Albrecht Schmitt, Enrique R Batista, Andrew J Gaunt, Michael T Janicke, Stosh Anthony Kozimor, Brian L Scott, Lauren M Stevens, Frankie D White, Ping Yang
Structural and Spectroscopic Comparison of Soft-Se vs. Hard-O Donor Bonding in Trivalent Americium/Neodymium Molecules. Angewandte Chemie (International ed. in English) 60 (17) (2021)
Nathan P Bessen, Ivan A Popov, Colt R Heathman, Travis S Grimes, Peter R Zalupski, Liane M Moreau, Kurt F Smith, Corwin H Booth, Rebecca J Abergel, Enrique R Batista, Ping Yang, Jenifer C Shafer
Complexation of Lanthanides and Heavy Actinides with Aqueous Sulfur-Donating Ligands. Inorganic chemistry 60 (9) (2021)
Molly M MacInnes, Zachary R Jones, Bo Li, Nickolas H Anderson, Enrique R Batista, Ida M DiMucci, Cecilia Eiroa-Lledo, Karah E Knope, Maksim Y Livshits, Stosh Anthony Kozimor, Veronika Mocko, Kristen A Pace, Francisca R Rocha, Benjamin W Stein, Jennifer N Wacker, Ping Yang
Using molten salts to probe outer-coordination sphere effects on lanthanide(III)/(II) electron-transfer reactions. Dalton transactions (Cambridge, England : 2003) 50 (43) (2021)
Conrad A P Goodwin, Jing Su, Lauren M Stevens, Frankie D White, Nickolas H Anderson, John D Auxier, Thomas E Albrecht-Schönzart, Enrique R Batista, Sasha F Briscoe, Justin N Cross, William J Evans, Alyssa N Gaiser, Andrew J Gaunt, Michael R James, Michael T Janicke, Tener F Jenkins, Zachary R Jones, Stosh Anthony Kozimor, Brian L Scott, Joseph M Sperling, Justin C Wedal, Cory J Windorff, Ping Yang, Joseph W Ziller
Isolation and characterization of a californium metallocene. Nature 599 (7885) (2021)
Michael Tynes, Wenhao Gao, Daniel J Burrill, Enrique R Batista, Danny Perez, Ping Yang, Nicholas Lubbers
Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search. Journal of chemical information and modeling 61 (8) (2021)
Morgan P Kelley, Ivan A Popov, Julie Jung, Enrique R Batista, Ping Yang
δ and φ back-donation in AnIV metallacycles. Nature communications 11 (1) (2020)
Chang Liu, Enrique R Batista, Néstor F Aguirre, Ping Yang, Marc J Cawkwell, Elena Jakubikova
SCC-DFTB Parameters for Fe-C Interactions. The journal of physical chemistry. A 124 (46) (2020)
Rebecca K Carlson, Marc J Cawkwell, Enrique R Batista, Ping Yang
Tight-Binding Modeling of Uranium in an Aqueous Environment. Journal of chemical theory and computation 16 (5) (2020)
Erik Enriquez, Gaoxue Wang, Yogesh Sharma, Ibrahim Sarpkaya, Qiang Wang, Di Chen, Nicholas Winner, Xiaofeng Guo, John Dunwoody, Joshua White, Andrew Nelson, Hongwu Xu, Paul Dowden, Enrique R Batista, Han Htoon, Ping Yang, Quanxi Jia, Aiping Chen
Structural and Optical Properties of Phase-Pure UO2, α-U3O8, and α-UO3 Epitaxial Thin Films Grown by Pulsed Laser Deposition. ACS applied materials & interfaces 12 (31) (2020)
Natalie T Rice, Ivan A Popov, Dominic R Russo, Thaige P Gompa, Arun Ramanathan, John Bacsa, Enrique R Batista, Ping Yang, Henry S La Pierre
Comparison of tetravalent cerium and terbium ions in a conserved, homoleptic imidophosphorane ligand field. Chemical science 11 (24) (2020)
Néstor F Aguirre, Amanda Morgenstern, Marc J Cawkwell, Enrique R Batista, Ping Yang
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. Journal of chemical theory and computation 16 (3) (2020)
Amanda Morgenstern, Laura M Lilley, Benjamin W Stein, Stosh Anthony Kozimor, Enrique R Batista, Ping Yang
Computer-Assisted Design of Macrocyclic Chelators for Actinium-225 Radiotherapeutics. Inorganic chemistry 60 (2) (2020)
Danil E Smiles, Enrique R Batista, Corwin H Booth, David L Clark, Jason M Keith, Stosh Anthony Kozimor, Richard L Martin, Stefan G Minasian, David K Shuh, Sabine Chantal E Stieber, Tolek Tyliszczak
The duality of electron localization and covalency in lanthanide and actinide metallocenes. Chemical science 11 (10) (2020)
Rebecca K Carlson, Ping Yang, Samuel M Clegg, Enrique R Batista
Mechanistic Study of the Production of NOx Gases from the Reaction of Copper with Nitric Acid. Inorganic chemistry 59 (23) (2020)
Natalie T Rice, Jing Su, Thaige P Gompa, Dominic R Russo, Joshua Telser, Lukas Palatinus, John Bacsa, Ping Yang, Enrique R Batista, Henry S La Pierre
Homoleptic Imidophosphorane Stabilization of Tetravalent Cerium. Inorganic chemistry 58 (8) (2019)
Benjamin W Stein, Amanda Morgenstern, Enrique R Batista, Eva R Birnbaum, Sharon E Bone, Samantha K Cary, Maryline G Ferrier, Kevin D John, Juan Lezama Pacheco, Stosh Anthony Kozimor, Veronika Mocko, Brian L Scott, Ping Yang
Advancing Chelation Chemistry for Actinium and Other +3 f-Elements, Am, Cm, and La. Journal of the American Chemical Society 141 (49) (2019)
Ning Pu, Jing Su, Lei Xu, Taoxiang Sun, Enrique R Batista, Jing Chen, Ping Yang, Jenifer C Shafer, Chao Xu
"Sweeping" Ortho Substituents Drive Desolvation and Overwhelm Electronic Effects in Nd3+ Chelation: A Case of Three Aryldithiophosphinates. Inorganic chemistry 59 (1) (2019)
Natalie T Rice, Ivan A Popov, Dominic R Russo, John Bacsa, Enrique R Batista, Ping Yang, Joshua Telser, Henry S La Pierre
Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex. Journal of the American Chemical Society 141 (33) (2019)
Anwesa Karmakar, Rangachary Mukundan, Ping Yang, Enrique R Batista
Solubility model of metal complex in ionic liquids from first principle calculations. RSC advances 9 (32) (2019)
Conrad A P Goodwin, Jing Su, Thomas E Albrecht Schmitt, Anastasia V Blake, Enrique R Batista, Scott R Daly, Stefanie Dehnen, William J Evans, Andrew J Gaunt, Stosh Anthony Kozimor, Niels Lichtenberger, Brian L Scott, Ping Yang
[Am(C5 Me4 H)3 ]: An Organometallic Americium Complex. Angewandte Chemie (International ed. in English) 58 (34) (2019)
Morgan P Kelley, Gauthier J-P Deblonde, Jing Su, Corwin H Booth, Rebecca J Abergel, Enrique R Batista, Ping Yang
Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent 3,4,3-LI(1,2-HOPO). Inorganic chemistry 57 (9) (2018)
Morgan P Kelley, Nathan P Bessen, Jing Su, Matthew Urban, Sergey I Sinkov, Gregg J Lumetta, Enrique R Batista, Ping Yang, Jenifer C Shafer
Revisiting complexation thermodynamics of transplutonium elements up to einsteinium. Chemical communications (Cambridge, England) 54 (75) (2018)
Pokpong Rungthanaphatsophon, Thomas J Duignan, Alexander J Myers, Sean P Vilanova, Charles L Barnes, Jochen Autschbach, Enrique R Batista, Ping Yang, Justin R Walensky
Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes. Inorganic chemistry 57 (12) (2018)
Alex McSkimming, Jing Su, Thibault Cheisson, Michael R Gau, Patrick J Carroll, Enrique R Batista, Ping Yang, Eric J Schelter
Coordination Chemistry of a Strongly-Donating Hydroxylamine with Early Actinides: An Investigation of Redox Properties and Electronic Structure. Inorganic chemistry 57 (8) (2018)
Jing Su, Enrique R Batista, Kevin S Boland, Sharon E Bone, Joseph A Bradley, Samantha K Cary, David L Clark, Steven D Conradson, Alex S Ditter, Nikolas Kaltsoyannis, Jason M Keith, Andrew Kerridge, Stosh Anthony Kozimor, Matthias W Löble, Richard L Martin, Stefan G Minasian, Veronika Mocko, Henry S La Pierre, Gerald T Seidler, David K Shuh, Marianne P Wilkerson, Laura E Wolfsberg, Ping Yang
Energy-Degeneracy-Driven Covalency in Actinide Bonding. Journal of the American Chemical Society 140 (51) (2018)
Jing Su, Cory J Windorff, Enrique R Batista, William J Evans, Andrew J Gaunt, Michael T Janicke, Stosh A Kozimor, Brian L Scott, David H Woen, Ping Yang
Identification of the Formal +2 Oxidation State of Neptunium: Synthesis and Structural Characterization of {NpII[C5H3(SiMe3)2]3}1. Journal of the American Chemical Society 140 (24) (2018)
Sean D Reilly, Jing Su, Jason M Keith, Ping Yang, Enrique R Batista, Andrew J Gaunt, Laurence M Harwood, Michael J Hudson, Frank W Lewis, Brian L Scott, Clint A Sharrad, Daniel M Whittaker
Plutonium coordination and redox chemistry with the CyMe4-BTPhen polydentate N-donor extractant ligand. Chemical communications (Cambridge, England) 54 (89) (2018)
Aaron M Tondreau, Thomas J Duignan, Benjamin W Stein, Valerie E Fleischauer, Jochen Autschbach, Enrique R Batista, James M Boncella, Maryline G Ferrier, Stosh A Kozimor, Veronika Mocko, Michael L Neidig, Samantha K Cary, Ping Yang
A Pseudotetrahedral Uranium(V) Complex. Inorganic chemistry 57 (14) (2018)
Megan E Fieser, Maryline G Ferrier, Jing Su, Enrique R Batista, Samantha K Cary, Johnathan W Engle, William J Evans, Juan S Lezama Pacheco, Stosh Anthony Kozimor, Angela C Olson, Austin J Ryan, Benjamin W Stein, Gregory L Wagner, David H Woen, Tonya Vitova, Ping Yang
Evaluating the electronic structure of formal LnII ions in LnII(C5H4SiMe3)31- using XANES spectroscopy and DFT calculations. Chemical science 8 (9) (2017)
Justin N Cross, Jing Su, Enrique R Batista, Samantha K Cary, William J Evans, Stosh A Kozimor, Veronika Mocko, Brian L Scott, Benjamin W Stein, Cory J Windorff, Ping Yang
Covalency in Americium(III) Hexachloride. Journal of the American Chemical Society 139 (25) (2017)
Thomas J Duignan, Jochen Autschbach, Enrique R Batista, Ping Yang
Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes. Journal of chemical theory and computation 13 (8) (2017)
Morgan P Kelley, Jing Su, Matthew Urban, Morgan Luckey, Enrique R Batista, Ping Yang, Jenifer C Shafer
On the Origin of Covalent Bonding in Heavy Actinides. Journal of the American Chemical Society 139 (29) (2017)
Stefan G Minasian, Enrique R Batista, Corwin H Booth, David L Clark, Jason M Keith, Stosh A Kozimor, Wayne W Lukens, Richard L Martin, David K Shuh, Sabine Chantal E Stieber, Tolek Tylisczcak, Xiao-Dong Wen
Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2. Journal of the American Chemical Society 139 (49) (2017)

Enrique R Batista.css-eqlu8i{font-size:small;padding-left:4px;} (Enrique Batista)

Publication Activity (10 Years)

Top Topics

Top Venues

Enrique R Batista (Enrique Batista)