Qin Wu, Ph.D.
Affiliations: | 2004 | Duke University, Durham, NC |
Area:
quantum mechanical simulations of biological systems and nanostructuresGoogle:
"Qin Wu"Mean distance: 9.45 | S | N | B | C | P |
Parents
Sign in to add mentor| Weitao Yang | grad student | 2004 | Duke | |
| (Improvement of the exchange -correlation functional in density functional theory.) | ||||
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Publications
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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 |