| 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 | 3202 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2977 | 2006 |
| Nonlocal van der Waals density functional: The simpler the better OA Vydrov, T Van Voorhis The Journal of chemical physics 133 (24), 2010 | 1274 | 2010 |
| External quantum efficiency above 100% in a singlet-exciton-fission–based organic photovoltaic cell DN Congreve, J Lee, NJ Thompson, E Hontz, SR Yost, PD Reusswig, ... Science 340 (6130), 334-337, 2013 | 1025 | 2013 |
| A novel form for the exchange-correlation energy functional T Van Voorhis, GE Scuseria The Journal of chemical physics 109 (2), 400-410, 1998 | 992 | 1998 |
| 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 | 838 | 2021 |
| Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 692 | 2000 |
| Constrained density functional theory B Kaduk, T Kowalczyk, T Van Voorhis Chemical reviews 112 (1), 321-370, 2012 | 636 | 2012 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 625 | 2020 |
| Direct optimization method to study constrained systems within density-functional theory Q Wu, T Van Voorhis Physical Review A—Atomic, Molecular, and Optical Physics 72 (2), 024502, 2005 | 588 | 2005 |
| NWChem, A computational chemistry package for parallel computers, version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 573 | 2007 |
| Solid-state infrared-to-visible upconversion sensitized by colloidal nanocrystals M Wu, DN Congreve, MWB Wilson, J Jean, N Geva, M Welborn, ... Nature Photonics 10 (1), 31-34, 2016 | 517 | 2016 |
| Electronic design criteria for O− O bond formation via metal− oxo complexes TA Betley, Q Wu, T Van Voorhis, DG Nocera Inorganic chemistry 47 (6), 1849-1861, 2008 | 494 | 2008 |
| A transferable model for singlet-fission kinetics SR Yost, J Lee, MWB Wilson, T Wu, DP McMahon, RR Parkhurst, ... Nature chemistry 6 (6), 492-497, 2014 | 490 | 2014 |
| Nonlocal van der Waals density functional made simple OA Vydrov, T Van Voorhis Physical review letters 103 (6), 063004, 2009 | 445 | 2009 |
| Charge transfer state versus hot exciton dissociation in polymer− fullerene blended solar cells J Lee, K Vandewal, SR Yost, ME Bahlke, L Goris, MA Baldo, JV Manca, ... Journal of the American Chemical Society 132 (34), 11878-11880, 2010 | 437 | 2010 |
| Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal–organic frameworks SS Park, ER Hontz, L Sun, CH Hendon, A Walsh, T Van Voorhis, ... Journal of the American Chemical Society 137 (5), 1774-1777, 2015 | 428 | 2015 |
| The diabatic picture of electron transfer, reaction barriers, and molecular dynamics T Van Voorhis, T Kowalczyk, B Kaduk, LP Wang, CL Cheng, Q Wu Annual review of physical chemistry 61 (1), 149-170, 2010 | 381 | 2010 |
| Thermally activated delayed fluorescence materials based on homoconjugation effect of donor–acceptor triptycenes K Kawasumi, T Wu, T Zhu, HS Chae, T Van Voorhis, MA Baldo, ... Journal of the American Chemical Society 137 (37), 11908-11911, 2015 | 377 | 2015 |
| Singlet exciton fission photovoltaics J Lee, P Jadhav, PD Reusswig, SR Yost, NJ Thompson, DN Congreve, ... Accounts of chemical research 46 (6), 1300-1311, 2013 | 375 | 2013 |