| The Chronus quantum software package DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1436, 2020 | 106 | 2020 |
| Real time propagation of the exact two component time-dependent density functional theory JJ Goings, JM Kasper, F Egidi, S Sun, X Li The Journal of chemical physics 145 (10), 2016 | 96 | 2016 |
| Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory JM Kasper, PJ Lestrange, TF Stetina, X Li Journal of Chemical Theory and Computation 14 (4), 1998-2006, 2018 | 61 | 2018 |
| Relativistic two-component multireference configuration interaction method with tunable correlation space H Hu, AJ Jenkins, H Liu, JM Kasper, MJ Frisch, X Li Journal of Chemical Theory and Computation 16 (5), 2975-2984, 2020 | 49 | 2020 |
| Modeling L2, 3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory TF Stetina, JM Kasper, X Li The Journal of Chemical Physics 150 (23), 2019 | 43 | 2019 |
| Variational relativistic two-component complete-active-space self-consistent field method AJ Jenkins, H Liu, JM Kasper, MJ Frisch, X Li Journal of Chemical Theory and Computation 15 (5), 2974-2982, 2019 | 42 | 2019 |
| Ab initio methods for L-edge x-ray absorption spectroscopy JM Kasper, TF Stetina, AJ Jenkins, X Li Chemical Physics Reviews 1 (1), 2020 | 40 | 2020 |
| Effect of surface passivation on nanodiamond crystallinity RA Beck, A Petrone, JM Kasper, MJ Crane, PJ Pauzauskie, X Li The Journal of Physical Chemistry C 122 (15), 8573-8580, 2018 | 32 | 2018 |
| Electronic structures and spectroscopic signatures of silicon-vacancy containing nanodiamonds A Petrone, RA Beck, JM Kasper, X Li, Y Huang, M Crane, P Pauzauskie Physical Review B 98 (20), 205405, 2018 | 19 | 2018 |
| A well-tempered hybrid method for solving challenging time-dependent density functional theory (TDDFT) systems JM Kasper, DB Williams-Young, E Vecharynski, C Yang, X Li Journal of Chemical Theory and Computation 14 (4), 2034-2041, 2018 | 19 | 2018 |
| Model order reduction algorithm for estimating the absorption spectrum R Van Beeumen, DB Williams-Young, JM Kasper, C Yang, EG Ng, X Li Journal of Chemical Theory and Computation 13 (10), 4950-4961, 2017 | 18 | 2017 |
| Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems JM Kasper, AJ Jenkins, S Sun, X Li The Journal of Chemical Physics 153 (9), 2020 | 16 | 2020 |
| Natural transition orbitals for complex two‐component excited state calculations JM Kasper, X Li Journal of Computational Chemistry 41 (16), 1557-1563, 2020 | 16 | 2020 |
| Localized relativistic two-component methods for ground and excited state calculations T Zhang, JM Kasper, X Li Annual Reports in Computational Chemistry 16, 17-37, 2020 | 13 | 2020 |
| State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives C Liao, JM Kasper, AJ Jenkins, P Yang, ER Batista, MJ Frisch, X Li JACS Au 3 (2), 358-367, 2023 | 11 | 2023 |
| Relativistic effects in modeling the ligand K-edge X-ray absorption near-edge structure of uranium complexes JM Kasper, X Li, SA Kozimor, ER Batista, P Yang Journal of Chemical Theory and Computation 18 (4), 2171-2179, 2022 | 8 | 2022 |
| Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals JM Kasper, DR Gamelin, X Li The Journal of Chemical Physics 152 (1), 2020 | 8 | 2020 |
| Uranium-Mediated Peroxide Activation and a Precursor toward an Elusive Uranium cis-Dioxo Fleeting Intermediate DR Hartline, ST Löffler, D Fehn, JM Kasper, FW Heinemann, P Yang, ... Journal of the American Chemical Society 145 (16), 8927-8938, 2023 | 7 | 2023 |
| Unveiling Hidden Shake-Up Features in the Uranyl M4-Edge Spectrum JN Ehrman, K Shumilov, AJ Jenkins, JM Kasper, T Vitova, ER Batista, ... JACS Au 4 (3), 1134-1141, 2024 | 6 | 2024 |
| Chronus quantum, beta 2 version X Li, D Williams-Young, EF Valeev, A Petrone, S Sun, T Stetina, J Kasper | 6 | 2018 |