| 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 | 844 | 2021 |
| Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method NM Tubman, CD Freeman, DS Levine, D Hait, M Head-Gordon, ... Journal of chemical theory and computation 16 (4), 2139-2159, 2020 | 171 | 2020 |
| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 146 | 2020 |
| CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon Journal of chemical theory and computation 16 (4), 2340-2354, 2020 | 129 | 2020 |
| Isolation of Pure Disubstituted E Olefins through Mo-Catalyzed Z-Selective Ethenolysis of Stereoisomeric Mixtures SC Marinescu, DS Levine, Y Zhao, RR Schrock, AH Hoveyda Journal of the American Chemical Society 133 (30), 11512-11514, 2011 | 105 | 2011 |
| Expanded helicenes: a general synthetic strategy and remarkable supramolecular and solid-state behavior GR Kiel, SC Patel, PW Smith, DS Levine, TD Tilley Journal of the American Chemical Society 139 (51), 18456-18459, 2017 | 103 | 2017 |
| Energy decomposition analysis of single bonds within Kohn–Sham density functional theory DS Levine, M Head-Gordon Proceedings of the National Academy of Sciences 114 (48), 12649-12656, 2017 | 103 | 2017 |
| From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual review of physical chemistry 72 (1), 641-666, 2021 | 82 | 2021 |
| Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices NM Tubman, C Mejuto-Zaera, JM Epstein, D Hait, DS Levine, W Huggins, ... arXiv preprint arXiv:1809.05523, 2018 | 82 | 2018 |
| Variational energy decomposition analysis of chemical bonding. 1. Spin-pure analysis of single bonds DS Levine, PR Horn, Y Mao, M Head-Gordon Journal of chemical theory and computation 12 (10), 4812-4820, 2016 | 73 | 2016 |
| Aryl group transfer from tetraarylborato anions to an electrophilic dicopper (I) center and mixed-valence μ-aryl dicopper (I, II) complexes MS Ziegler, DS Levine, KV Lakshmi, TD Tilley Journal of the American Chemical Society 138 (20), 6484-6491, 2016 | 71 | 2016 |
| What levels of coupled cluster theory are appropriate for transition metal systems? A study using near-exact quantum chemical values for 3d transition metal binary compounds D Hait, NM Tubman, DS Levine, KB Whaley, M Head-Gordon Journal of chemical theory and computation 15 (10), 5370-5385, 2019 | 63 | 2019 |
| Synthetic control and empirical prediction of redox potentials for Co 4 O 4 cubanes over a 1.4 V range: implications for catalyst design and evaluation of high-valent … AI Nguyen, J Wang, DS Levine, MS Ziegler, TD Tilley Chemical Science 8 (6), 4274-4284, 2017 | 58 | 2017 |
| Isomer-specific vibronic structure of the 9-, 1-, and 2-anthracenyl radicals via slow photoelectron velocity-map imaging ML Weichman, JA DeVine, DS Levine, JB Kim, DM Neumark Proceedings of the National Academy of Sciences 113 (7), 1698-1705, 2016 | 55 | 2016 |
| Clarifying the quantum mechanical origin of the covalent chemical bond DS Levine, M Head-Gordon Nature communications 11 (1), 4893, 2020 | 52 | 2020 |
| Manganese–cobalt oxido cubanes relevant to manganese-doped water oxidation catalysts AI Nguyen, DLM Suess, LE Darago, PH Oyala, DS Levine, MS Ziegler, ... Journal of the American Chemical Society 139 (15), 5579-5587, 2017 | 52 | 2017 |
| An efficient deterministic perturbation theory for selected configuration interaction methods NM Tubman, DS Levine, D Hait, M Head-Gordon, KB Whaley arXiv preprint arXiv:1808.02049, 2018 | 47 | 2018 |
| C–H bond activations by monoanionic, PNP-supported scandium dialkyl complexes DS Levine, TD Tilley, RA Andersen Organometallics 34 (19), 4647-4655, 2015 | 44 | 2015 |
| Evidence for the existence of group 3 terminal methylidene complexes DS Levine, TD Tilley, RA Andersen Organometallics 36 (1), 80-88, 2017 | 42 | 2017 |
| Biaryl Reductive Elimination Is Dramatically Accelerated by Remote Lewis Acid Binding to a 2, 2′-Bipyrimidyl–Platinum Complex: Evidence for a Bidentate Ligand Dissociation … AL Liberman-Martin, DS Levine, W Liu, RG Bergman, TD Tilley Organometallics 35 (8), 1064-1069, 2016 | 42 | 2016 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
