| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3029 | 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 | 647 | 2021 |
| Intermolecular π-to-π bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical … D Small, V Zaitsev, Y Jung, SV Rosokha, M Head-Gordon, JK Kochi Journal of the American Chemical Society 126 (42), 13850-13858, 2004 | 310 | 2004 |
| The theory of electron transfer reactions: what may be missing? DW Small, DV Matyushov, GA Voth Journal of the American Chemical Society 125 (24), 7470-7478, 2003 | 185 | 2003 |
| Nickel-catalysed anti-Markovnikov hydroarylation of unactivated alkenes with unactivated arenes facilitated by non-covalent interactions NI Saper, A Ohgi, DW Small, K Semba, Y Nakao, JF Hartwig Nature Chemistry 12 (3), 276-283, 2020 | 136 | 2020 |
| Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: σ-bond formation versus resonance π-stabilization D Small, SV Rosokha, JK Kochi, M Head-Gordon The Journal of Physical Chemistry A 109 (49), 11261-11267, 2005 | 99 | 2005 |
| Dynamic Reorganization and Confinement of TiIV Active Sites Controls Olefin Epoxidation Catalysis on Two-Dimensional Zeotypes NA Grosso-Giordano, AS Hoffman, A Boubnov, DW Small, SR Bare, ... Journal of the American Chemical Society 141 (17), 7090-7106, 2019 | 70 | 2019 |
| Incorporating electronic information into machine learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic … X Xie, KA Persson, DW Small Journal of chemical theory and computation 16 (7), 4256-4270, 2020 | 67 | 2020 |
| Post-modern valence bond theory for strongly correlated electron spins DW Small, M Head-Gordon Physical Chemistry Chemical Physics 13 (43), 19285-19297, 2011 | 62 | 2011 |
| Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states J Lee, DW Small, M Head-Gordon The Journal of chemical physics 151 (21), 2019 | 61 | 2019 |
| Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes J Lee, DW Small, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 13 (2), 602-615, 2017 | 61 | 2017 |
| A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking DW Small, M Head-Gordon The Journal of chemical physics 137 (11), 2012 | 60 | 2012 |
| Coupled cluster valence bond method: Efficient computer implementation and application to multiple bond dissociations and strong correlations in the acenes DW Small, KV Lawler, M Head-Gordon Journal of chemical theory and computation 10 (5), 2027-2040, 2014 | 55 | 2014 |
| Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model DW Small, M Head-Gordon The Journal of chemical physics 130 (8), 2009 | 55 | 2009 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 54 | 2018 |
| Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods KV Lawler, DW Small, M Head-Gordon The Journal of Physical Chemistry A 114 (8), 2930-2938, 2010 | 36 | 2010 |
| Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory DW Small, EJ Sundstrom, M Head-Gordon The Journal of chemical physics 142 (2), 2015 | 30 | 2015 |
| Kohn-sham density functional theory with complex, spin-restricted orbitals: Accessing a new class of densities without the symmetry dilemma J Lee, LW Bertels, DW Small, M Head-Gordon Physical Review Letters 123 (11), 113001, 2019 | 28 | 2019 |
| A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock DW Small, EJ Sundstrom, M Head-Gordon The Journal of chemical physics 142 (9), 2015 | 24 | 2015 |
| Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex … J Lee, DW Small, M Head-Gordon The Journal of Chemical Physics 149 (24), 2018 | 16 | 2018 |
