Ping Yang
Affiliations: | Thoeretical Division | Los Alamos National Laboratory, Los Alamos, NM, United States |
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Sign in to add traineeAdam Jaroš | grad student | 2021-2022 | LANL |
Nestor F. Aguirre | post-doc | 2017- | LANL |
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Publications
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Beltran-Leiva MJ, Batista ER, Yang P. (2025) Unlocking Novel δ and φ Bonding Modes in Actinides via Oxidation State Control. Jacs Au. 5: 1746-1759 |
Yao S, Wang G, Batista ER, et al. (2025) Defect-Promoted Catalytic Conversion of Carbon Monoxide to Methanol on ThO Surfaces. Acs Applied Materials & Interfaces |
Yuan M, Tufekci BA, Xu J, et al. (2025) Structural and Electronic Properties of Anionic (ThO) ( = 2-4) Clusters. Inorganic Chemistry |
Burrill DJ, Liu C, Taylor MG, et al. (2025) MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections. Journal of Chemical Theory and Computation |
Summers TJ, Taylor MG, Augustine LJ, et al. (2024) On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity. Jacs Au. 5: 631-641 |
Augustine LJ, Wang Y, Adelman SL, et al. (2024) Advancing Rare-Earth (4) and Actinide (5) Separation through Machine Learning and Automated High-Throughput Experiments. Acs Sustainable Chemistry & Engineering. 12: 16692-16699 |
Yuan M, McNeece AJ, Dolgopolova EA, et al. (2024) Photoinduced Isomerization of [N] in a Bimetallic Lutetium Complex. Journal of the American Chemical Society |
Liu C, Aguirre NF, Cawkwell MJ, et al. (2024) Efficient Parameterization of Density Functional Tight-Binding for 5-Elements: A Th-O Case Study. Journal of Chemical Theory and Computation |
Ehrman JN, Shumilov K, Jenkins AJ, et al. (2024) Unveiling Hidden Shake-Up Features in the Uranyl M-Edge Spectrum. Jacs Au. 4: 1134-1141 |
Yu Z, Batista ER, Yang P, et al. (2024) 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 |