Qin Wu, Ph.D.

2004 Duke University, Durham, NC 
quantum mechanical simulations of biological systems and nanostructures
"Qin Wu"
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Weitao Yang grad student 2004 Duke
 (Improvement of the exchange -correlation functional in density functional theory.)
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Pei Z, Yang J, Deng J, et al. (2020) Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp
Liu M, Hybertsen MS, Wu Q. (2020) A Physical Model for Understanding the Activation of MoS2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction. Angewandte Chemie (International Ed. in English)
Liu M, Shao Y, Wu Q. (2020) Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface Theoretical Chemistry Accounts. 139: 1-9
Zhang J, Tian X, Liu M, et al. (2019) Cobalt Modulated Mo-Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis. Journal of the American Chemical Society
Kottwitz M, Li Y, Palomino RM, et al. (2019) Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO2 Acs Catalysis. 9: 8738-8748
Shih FY, Choi D, Wu Q, et al. (2018) ipso-Arylative Ring-opening Polymerization as a Route to Electron-deficient Conjugated Polymers. Angewandte Chemie (International Ed. in English)
Hu J, Xu K, Shen L, et al. (2018) New insights into the design of conjugated polymers for intramolecular singlet fission. Nature Communications. 9: 2999
He W, Livshits MY, Dickie DA, et al. (2017) "Roller-Wheel" Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties and Solar Cell Performance. Journal of the American Chemical Society
Huang J, Mei Y, Koenig G, et al. (2017) An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation
Chen HC, Sreearunothai P, Cook AR, et al. (2017) Chain Length Dependence of Energies of Electron and Triplet Polarons in Oligofluorenes The Journal of Physical Chemistry C. 121: 5959-5967
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