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Qin Wu
Qin Wu
Chemist, Center for Functional Nanomaterials, Brookhaven National Laboratory
Verified email at bnl.gov - Homepage
Title
Cited by
Cited by
Year
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
9642002
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
6982020
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
5772007
Direct optimization method to study constrained systems within density-functional theory
Q Wu, T Van Voorhis
Physical Review A 72 (2), 024502, 2005
5602005
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
4592008
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
4462020
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
4092018
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
3532010
Extracting electron transfer coupling elements from constrained density functional theory
Q Wu, T Van Voorhis
The Journal of chemical physics 125 (16), 2006
3442006
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
3392015
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
3242020
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
3212003
Direct method for optimized effective potentials in density-functional theory
W Yang, Q Wu
Physical Review Letters 89 (14), 143002, 2002
3162002
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
3062006
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
2722006
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2182020
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
1852003
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
1822007
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
1732019
Acid− base mechanism for ruthenium water oxidation catalysts
LP Wang, Q Wu, T Van Voorhis
Inorganic chemistry 49 (10), 4543-4553, 2010
1662010
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Articles 1–20