DUNYOU WANG
DUNYOU WANG
Shandong Normal University
在 sdnu.edu.cn 的电子邮件经过验证
标题
引用次数
引用次数
年份
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ...
Computer Physics Communications 181 (9), 1477-1489, 2010
37782010
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
5522007
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2162020
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), 184102, 2020
1342020
A reduced dimensionality, six-degree-of-freedom, quantum calculation of the reaction
D Wang, JM Bowman
The Journal of chemical physics 115 (5), 2055-2061, 2001
1152001
The importance of an accurate vibrational partition function in full dimensionality calculations of the reaction
JM Bowman, D Wang, X Huang, F Huarte-Larrañaga, U Manthe
The Journal of Chemical Physics 114 (21), 9683-9684, 2001
962001
Quantum dynamics study of the reaction HD+ OH→ H+ DOH, D+ HOH
DH Zhang, JZH Zhang, Y Zhang, D Wang, Q Zhang
The Journal of chemical physics 102 (19), 7400-7408, 1995
911995
Quantal study of the exchange reaction for N+ N2 using an ab initio potential energy surface
D Wang, JR Stallcop, WM Huo, CE Dateo, DW Schwenke, H Partridge, ...
Journal of Chemical Physics 118 (5), 2186-2189, 2002
682002
Resonances in the reaction due to van der Waals minima
T Xie, D Wang, JM Bowman, DE Manolopoulos
The Journal of chemical physics 116 (17), 7461-7467, 2002
662002
Quantum dynamics study of Li+ HF reaction
W Zhu, D Wang, JZH Zhang
Theoretical Chemistry Accounts 96 (1), 31-38, 1997
541997
Quantum dynamics study for D2+ OH reaction
Y Zhang, D Zhang, W Li, Q Zhang, D Wang, DH Zhang, JZH Zhang
The Journal of Physical Chemistry 99 (46), 16824-16828, 1995
491995
Edoardo Apra, Theresa L. Windus, et al. NWChem: A Comprehensive and Scalable Open-source Solution for Large Scale Molecular Simulations
M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ...
Computer Physics Communications,(), 0
47
A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the reaction
D Wang
The Journal of chemical physics 124 (20), 201105, 2006
422006
A computational analysis of the binding model of MDM2 with inhibitors
G Hu, D Wang, X Liu, Q Zhang
Journal of computer-aided molecular design 24 (8), 687-697, 2010
382010
Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH in Water
H Yin, D Wang, M Valiev
The Journal of Physical Chemistry A 115 (43), 12047-12052, 2011
372011
Semirigid vibrating rotor target model for dissociation on a Ni(111) surface
Y Xiang, JZH Zhang, DY Wang
The Journal of chemical physics 117 (16), 7698-7704, 2002
352002
Quantum dynamics study of the Cl+ CH 4→ HCl+ CH 3 reaction: Reactive resonance, vibrational excitation reactivity, and rate constants
F Meng, W Yan, D Wang
Physical Chemistry Chemical Physics 14 (39), 13656-13662, 2012
312012
Quantum study of the exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product …
D Wang, WM Huo, CE Dateo, DW Schwenke, JR Stallcop
The Journal of chemical physics 120 (13), 6041-6050, 2004
312004
Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic …
GD Hu, T Zhu, SL Zhang, D Wang, QG Zhang
European journal of medicinal chemistry 45 (1), 227-235, 2010
302010
Quantum Dynamics Study of the F + CH4 → HF + CH3 Reaction on an Ab Initio Potential Energy Surface
D Wang, G Czakó
The Journal of Physical Chemistry A 117 (32), 7124-7130, 2013
292013
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