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
8902002
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
5322007
Direct optimization method to study constrained systems within density-functional theory
Q Wu, T Van Voorhis
Physical Review A 72 (2), 024502, 2005
4692005
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
4032008
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
3052010
Extracting electron transfer coupling elements from constrained density functional theory
Q Wu, T Van Voorhis
The Journal of chemical physics 125 (16), 164105, 2006
2992006
Direct method for optimized effective potentials in density-functional theory
W Yang, Q Wu
Physical Review Letters 89 (14), 143002, 2002
2902002
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
2702003
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
2642006
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
2602015
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
2292006
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
2252018
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2072020
Accurate polymer polarizabilities with exact exchange density-functional theory
P Mori-Sanchez, Q Wu, W Yang
The Journal of chemical physics 119 (21), 11001-11004, 2003
1572003
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), 164119, 2007
1562007
Acid− Base Mechanism for Ruthenium Water Oxidation Catalysts
LP Wang, Q Wu, T Van Voorhis
Inorganic chemistry 49 (10), 4543-4553, 2010
1482010
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
I Rudra, Q Wu, T Van Voorhis
The Journal of chemical physics 124 (2), 024103, 2006
1222006
Potential functionals: dual to density functionals and solution to the v-representability problem
W Yang, PW Ayers, Q Wu
Physical review letters 92 (14), 146404, 2004
1182004
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), 164112, 2009
1152009
Density-functional theory calculations with correct long-range potentials
Q Wu, PW Ayers, W Yang
The Journal of chemical physics 119 (6), 2978-2990, 2003
1132003
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Articles 1–20