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| 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 | 1848 | 2015 |
| A novel form for the exchange-correlation energy functional T Van Voorhis, GE Scuseria The Journal of chemical physics 109 (2), 400-410, 1998 | 844 | 1998 |
| Nonlocal van der Waals density functional: The simpler the better OA Vydrov, T Van Voorhis The Journal of chemical physics 133 (24), 244103, 2010 | 804 | 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 | 729 | 2013 |
| 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 | 648 | 2000 |
| 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 | 528 | 2007 |
| Direct optimization method to study constrained systems within density-functional theory Q Wu, T Van Voorhis Physical Review A 72 (2), 024502, 2005 | 461 | 2005 |
| 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 | 395 | 2008 |
| Constrained density functional theory B Kaduk, T Kowalczyk, T Van Voorhis Chemical reviews 112 (1), 321-370, 2012 | 378 | 2012 |
| 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 | 378 | 2010 |
| Nonlocal van der Waals density functional made simple OA Vydrov, T Van Voorhis Physical review letters 103 (6), 063004, 2009 | 366 | 2009 |
| 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 | 360 | 2014 |
| 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, 149-170, 2010 | 298 | 2010 |
| Extracting electron transfer coupling elements from constrained density functional theory Q Wu, T Van Voorhis The Journal of chemical physics 125 (16), 164105, 2006 | 294 | 2006 |
| 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 | 266 | 2016 |
| Constrained density functional theory and its application in long-range electron transfer Q Wu, T Van Voorhis Journal of Chemical Theory and Computation 2 (3), 765-774, 2006 | 258 | 2006 |
| 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 | 242 | 2013 |
| 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 | 235 | 2015 |
| Fluctuation-dissipation theorem density-functional theory F Furche, T Van Voorhis The Journal of chemical physics 122 (16), 164106, 2005 | 230 | 2005 |
