| ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution C Tian, K Kasavajhala, KAA Belfon, L Raguette, H Huang, AN Migues, ... Journal of Chemical Theory and Computation 16 (1), 528-552, 2020 | 1526 | 2020 |
| Empirical correction to density functional theory for van der Waals interactions Q Wu, W Yang The Journal of chemical physics 116 (2), 515-524, 2002 | 1036 | 2002 |
| 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 | 671 | 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 | 594 | 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 | 578 | 2007 |
| Electrochemical CO2 Reduction with Atomic Iron‐Dispersed on Nitrogen‐Doped Graphene C Zhang, S Yang, J Wu, M Liu, S Yazdi, M Ren, J Sha, J Zhong, K Nie, ... Advanced Energy Materials 8 (19), 1703487, 2018 | 513 | 2018 |
| 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 | 504 | 2008 |
| Stable and Efficient Single-Atom Zn Catalyst for CO2 Reduction to CH4 L Han, S Song, M Liu, S Yao, Z Liang, H Cheng, Z Ren, W Liu, R Lin, G Qi, ... Journal of the American Chemical Society 142 (29), 12563-12567, 2020 | 448 | 2020 |
| 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 | 391 | 2010 |
| Extracting electron transfer coupling elements from constrained density functional theory Q Wu, T Van Voorhis The Journal of chemical physics 125 (16), 2006 | 374 | 2006 |
| A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor–acceptor organic materials E Busby, J Xia, Q Wu, JZ Low, R Song, JR Miller, XY Zhu, LM Campos, ... Nature materials 14 (4), 426-433, 2015 | 372 | 2015 |
| A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities Q Wu, W Yang The Journal of chemical physics 118 (6), 2498-2509, 2003 | 362 | 2003 |
| 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 | 343 | 2006 |
| Direct method for optimized effective potentials in density-functional theory W Yang, Q Wu Physical Review Letters 89 (14), 143002, 2002 | 338 | 2002 |
| Direct calculation of electron transfer parameters through constrained density functional theory Q Wu, T Van Voorhis The Journal of Physical Chemistry A 110 (29), 9212-9218, 2006 | 292 | 2006 |
| Cobalt-Modulated Molybdenum–Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis J Zhang, X Tian, M Liu, H Guo, J Zhou, Q Fang, Z Liu, Q Wu, J Lou Journal of the American Chemical Society 141 (49), 19269-19275, 2019 | 219 | 2019 |
| Configuration interaction based on constrained density functional theory: A multireference method Q Wu, CL Cheng, T Van Voorhis The Journal of chemical physics 127 (16), 2007 | 207 | 2007 |
| Accurate polymer polarizabilities with exact exchange density-functional theory P Mori-Sánchez, Q Wu, W Yang The Journal of chemical physics 119 (21), 11001-11004, 2003 | 197 | 2003 |
| Acid− base mechanism for ruthenium water oxidation catalysts LP Wang, Q Wu, T Van Voorhis Inorganic chemistry 49 (10), 4543-4553, 2010 | 179 | 2010 |
| Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies Q Wu, PW Ayers, Y Zhang The Journal of chemical physics 131 (16), 2009 | 157 | 2009 |
Troy Van VoorhisMITایمیل تأیید شده در mit.edu