| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, et al. Molecular Physics 113 (2), 184-215, 2015 | 3022 | 2015 |
| 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 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 581 | 2020 |
| Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction AF White, CJ Heide, P Saalfrank, M Head-Gordon, E Luppi Molecular Physics 114 (7-8), 947-956, 2016 | 64 | 2016 |
| Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers JJ Goings, A White, J Lee, CS Tautermann, M Degroote, C Gidney, ... Proceedings of the National Academy of Sciences 119 (38), e2203533119, 2022 | 56 | 2022 |
| 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 |
| Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation AF White, M Head-Gordon, CW McCurdy The Journal of Chemical Physics 142 (5), 054103, 2015 | 55 | 2015 |
| A time-dependent formulation of coupled-cluster theory for many-fermion systems at finite temperature AF White, GKL Chan Journal of Chemical Theory and Computation 14 (11), 5690-5700, 2018 | 52 | 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 |
| Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory Y Gao, Q Sun, MY Jason, M Motta, J McClain, AF White, AJ Minnich, ... Physical Review B 101 (16), 165138, 2020 | 45 | 2020 |
| Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering AF White, E Epifanovsky, CW McCurdy, M Head-Gordon The Journal of chemical physics 146 (23), 2017 | 39 | 2017 |
| Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions AF White, CW McCurdy, M Head-gordon The Journal of Chemical Physics 143, 074103, 2015 | 38 | 2015 |
| 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 |
| A coupled cluster framework for electrons and phonons AF White, Y Gao, AJ Minnich, GK Chan The Journal of Chemical Physics 153 (22), 2020 | 22 | 2020 |
| The fermionic quantum emulator NC Rubin, K Gunst, A White, L Freitag, K Throssell, GKL Chan, ... Quantum 5, 568, 2021 | 20 | 2021 |
| Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems AF White, G Kin-Lic Chan The Journal of Chemical Physics 152 (22), 2020 | 19 | 2020 |
| Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules AF White, M Head-Gordon, CW McCurdy The Journal of chemical physics 146 (4), 2017 | 19 | 2017 |
| Time-dependent coupled cluster theory on the keldysh contour for nonequilibrium systems AF White, GKL Chan Journal of Chemical Theory and Computation 15 (11), 6137-6153, 2019 | 17 | 2019 |
| Fault-tolerant quantum simulation of materials using Bloch orbitals NC Rubin, DW Berry, FD Malone, AF White, T Khattar, AE DePrince III, ... PRX Quantum 4 (4), 040303, 2023 | 15 | 2023 |
| Simulating the absorption spectra of helium clusters (N= 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations Q Ge, Y Mao, AF White, E Epifanovsky, KD Closser, M Head-Gordon The Journal of chemical physics 146 (4), 2017 | 15 | 2017 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
