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Qin Wu

Staff Scientist | Theory and Computation


  • Quantum chemistry methods
  • Density functional theory
  • Electron transfer
  • Organic electronic materials

CFN Research Activities

We have a strong record in developing novel quantum chemistry methods in density functional theory.  Our most recent development is a density-based energy decomposition analysis for intermolecular interactions.  We are also experts in constrained density functional theory and its application to electron transfer.  Our current research is focused on electronic processes in organic materials, such as the generation, separation and transport of charges in organic photovoltaics and thin film transistors.  We use quantum calculations to probe the interactions between molecules and those between charges and the molecular structures.  We study the implication of these interactions to the performance of real devices.  We then make recommendations to experimental colleagues on materials synthesis and processing, and device fabrication.


  • B.S.: Peking (Beijing) University
  • Major: Chemistry
  • PhD: Duke University
    • Dissertation Title: Improvement of the Exchange-Correlation Functional in Density Functional Theory

Professional Appointments

  • Department of Chemistry
  • Project: Constrained Density Functional Theory and Its Application to Electron Transfer

Selected Publications & Research Highlights

Liana M. Klivansky, David Hanifi, Gayane Koshkakaryan, Daniel R. Holycross, Ewa K. Gorski, Qin Wu, Minghui Chai and Yi Liu, “A complementary disk-shaped π electron donor–acceptor pair with high binding affinity”, Chem. Sci., 2012 3, 2009-2014

L. Zaikowski, P. Kaur, C. Gelfond, E. Selvaggio, S. Asaoka, Q. Wu, H.-C. Chen, N. Takeda, A. R. Cook, A. Yang, J. Rosanelli, and J. R. Miller, “Polarons, Bipolarons, and Side-By-Side Polarons in Reduction of Oligofluorenes”, J. Am. Chem. Soc. 2012 134 (26), 10852-10863

Jonathan Nafziger, Qin Wu, and Adam Wasserman, “Molecular Binding Energies from Par- tition Density Functional Theory”, J. Chem. Phys. 135, 234101 (2011)

Zhenyu Lu, Nengjie Zhou, Qin Wu, and Yingkai Zhang, “Directional Dependence of Hy- drogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development”, J. Chem. Theory and Computation 7 (12), 4038-4049 (2011).

Q. Wu, P. W. Ayers and Y. Zhang, “Density-based energy decomposition analysis for inter- molecular interactions with variationally determined intermediate state energies”, J. Chem. Phys., 131, 164112 (2009).