Neil (Nai) Qiang Su
Department of Chemistry
124 Science Drive
Durham, NC 27708
Neil Qiang Su received his Ph.D in Physical Chemistry from Fudan University, P. R. China in 2015. He is currently a postdoc with Weitao Yang at Duke University.
- Electronic Structure Theory
- Density Functional Theory (DFT)
Honors & Awards
- Outstanding Graduates Awards, 2015.
- Award for Excellent Poster at the 15th International Congress of Quantum Chemistry, 2015.
- Au-Chin Tang Chemistry Scholarship, 2014.
- Award for Excellent Poster at the 7th International Conference on Computational Nanoscience and New Energy Materials, 2014.
5 most relevant publications
- NQ Su, X Xu, “Second-order perturbation theory for fractional occupation systems: Applications to ionization potential and electron affinity calculations”, J. Chem. Theory Comput., 2016, http://dx.doi.org/10.1021/acs.jctc.6b00197
- NQ Su, X Xu, “Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations”, J. Chem. Theory Comput., 2015, 11, 4677-4688
- NQ Su, W Yang, P Mori-Sánchez, X Xu, “Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals”, J. Phys. Chem. A, 2014, 118, 9201-9211
- NQ Su, X Xu, “Construction of a parameter-free doubly hybrid density functional from adiabatic connection”, J. Chem. Phys., 2014, 140, 18A512/1-15
- NQ Su, C Adamo, X Xu, “A comparison of geometric parameters from the PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2 and xDH-PBE0”, J. Chem. Phys., 2013, 139, 174106/1-11