| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 643 | 2021 |
| Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states KJ Oosterbaan, AF White, M Head-Gordon The Journal of chemical physics 149 (4), 2018 | 55 | 2018 |
| Non-orthogonal configuration interaction with single substitutions for core-excited states: An extension to doublet radicals KJ Oosterbaan, AF White, M Head-Gordon Journal of chemical theory and computation 15 (5), 2966-2973, 2019 | 47 | 2019 |
| Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations D Hait, EA Haugen, Z Yang, KJ Oosterbaan, SR Leone, M Head-Gordon The Journal of chemical physics 153 (13), 2020 | 42 | 2020 |
| Tracing the 267 nm-induced radical formation in dimethyl disulfide using time-resolved x-ray absorption spectroscopy K Schnorr, A Bhattacherjee, KJ Oosterbaan, MG Delcey, Z Yang, T Xue, ... The journal of physical chemistry letters 10 (6), 1382-1387, 2019 | 28 | 2019 |
| Generalized single excitation configuration interaction: An investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states KJ Oosterbaan, AF White, D Hait, M Head-Gordon Physical Chemistry Chemical Physics 22 (15), 8182-8192, 2020 | 23 | 2020 |
| Computing x-ray absorption spectra from linear-response particles atop optimized holes D Hait, KJ Oosterbaan, K Carter-Fenk, M Head-Gordon The Journal of chemical physics 156 (20), 2022 | 11 | 2022 |
| Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach JE Arias-Martinez, LA Cunha, KJ Oosterbaan, J Lee, M Head-Gordon Physical Chemistry Chemical Physics 24 (35), 20728-20741, 2022 | 11 | 2022 |
| Revisiting the π→ π* transition of the nitrite ion at the air/water interface: A combined experimental and theoretical study H Mizuno, KJ Oosterbaan, G Menzl, J Smith, AM Rizzuto, PL Geissler, ... Chemical Physics Letters 751, 137516, 2020 | 7 | 2020 |
| Erratum:“Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states”[J. Chem. Phys. 149, 044116 (2018)] KJ Oosterbaan, AF White, M Head-Gordon The Journal of chemical physics 149 (13), 2018 | 3 | 2018 |
| Core excitations: how far can we push correlated single-reference formalism for Delta-based methods? JE Arias-Martinez, LA Cunha, KJ Oosterbaan, J Lee, M Head-Gordon arXiv e-prints, arXiv: 2204.13056, 2022 | 1 | 2022 |
| History of and Aftermath from the Withdrawal of the Intermediate-range Nuclear Forces Treaty A Berliner, J Hecla, M Bondin, A Mullen, K Amundson, EO Camacena, ... SocArXiv, 2021 | | 2021 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package W Skomorowski, PR Horn, AF White, P Pokhilko, N Mardirossian, Y Mao, ... Journal of Chemical Physics, 2021 | | 2021 |
| Revisiting the π→ π* transition of the nitrite ion at the air/water interface: A combined H Mizuno, KJ Oosterbaan, G Menzl | | 2020 |
| Quantum Chemistry Meets X-Ray Absorption Spectroscopy: Theory and Applications to K-Shell Excitations in Molecules KJ Oosterbaan University of California, Berkeley, 2020 | | 2020 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
