Neil (Nai) Qiang Su


Duke University
Department of Chemistry
124 Science Drive
Durham, NC 27708

 Phone: 984-377-1793


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. 

Research Interests

  • 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,
  • 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