| 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 | 848 | 2021 |
| How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values. D Hait, M Head-Gordon Journal of chemical theory and computation 14 (4), 1969-1981, 2018 | 249 | 2018 |
| 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 |
| Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory D Hait, M Head-Gordon Journal of Chemical Theory and Computation 16 (3), 1699-1710, 2020 | 156 | 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 |
| Orbital optimized density functional theory for electronic excited states D Hait, M Head-Gordon The Journal of Physical Chemistry Letters 12 (19), 4517-4529, 2021 | 143 | 2021 |
| How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry D Hait, M Head-Gordon Physical Chemistry Chemical Physics 20 (30), 19800-19810, 2018 | 140 | 2018 |
| 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 |
| Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach D Hait, M Head-Gordon The Journal of Physical Chemistry Letters 11 (3), 775-786, 2020 | 119 | 2020 |
| Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to … J Liang, X Feng, D Hait, M Head-Gordon Journal of chemical theory and computation 18 (6), 3460-3473, 2022 | 108 | 2022 |
| Delocalization Errors in Density Functional Theory are Essentially Quadratic in Fractional Occupation Number D Hait, M Head-Gordon The journal of physical chemistry letters 9 (21), 6280-6288, 2018 | 101 | 2018 |
| Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach D Hait, T Zhu, DP McMahon, T Van Voorhis Journal of chemical theory and computation 12 (7), 3353-3359, 2016 | 96 | 2016 |
| Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware K Klymko, C Mejuto-Zaera, SJ Cotton, F Wudarski, M Urbanek, D Hait, ... PRX Quantum 3 (2), 020323, 2022 | 89 | 2022 |
| 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 |
| 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 | 62 | 2019 |
| Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition J Shee, M Loipersberger, D Hait, J Lee, M Head-Gordon The Journal of chemical physics 154 (19), 2021 | 56 | 2021 |
| 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 | 50 | 2020 |
| 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 |
| Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy LA Cunha, D Hait, R Kang, Y Mao, M Head-Gordon The Journal of Physical Chemistry Letters 13 (15), 3438-3449, 2022 | 46 | 2022 |
| Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases J Fang, D Hait, M Head‐Gordon, MCY Chang Angewandte Chemie International Edition 58 (34), 11841-11845, 2019 | 46 | 2019 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
