Chemistry Department

Dr. Jing Kong



Phone: (615)
Office: New Science Building (SCI), Room 3075 


B.S., 1985, Nanjing University
M.S., 1988, Fujian Institute of Research on the Structure of  Matter, Chinese Academy of Sciences, Advisor Dr. Chunwang Liu
Ph.D., 1996, Dalhousie University, Advisor Dr. Russell J. Boyd
1996 -2012, Q-Chem Inc., Pittsburgh, Researcher, Chief Scientist from 1998, CEO from 2006


The main theme of our research is the development and application of computational methods for the study of many-atom systems based on electronic structure theory.  Thus far, we have concentrated on improving the efficiency (computing speed) and accuracy of density functional theory (DFT).  DFT is the most widely applied ab initio QM-based method because it provides a framework that strikes the best balance between accuracy and computational scaling.  The areas of my research includes: (1) DFT algorithms; (2) DFT functionals; (3) high-performance computing (parallel, GPU); (4) applications of DFT to molecular biology, chemical engineering, and materials research.


  1. Y.Shao, Z. Gan, et al, "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package," Mol. Phys., DOI:10.1080/00268976.2014.952696.
  2. E. Proynov, F. Liu, and J. Kong, "Analyzing effects of strong electron correlation within Kohn-Sham density-functional theory," Phys. Rev. A., 88, 032510 (2013).
  3. F. Liu, E. Proynov, J. Yu, T. R. Furlani, and J. Kong, “Comparison of the Performance of Exact-Exchange-Based Density Functional Methods”, J. Chem. Phys., 137, 114104 (2012).
  4. N. N. Nasief , H. Tan, J. Kong and D. Hangauer, “Water Mediated Ligand Functional Group Cooperativity: The Contribution of a Methyl Group to Binding Affinity is Enhanced by a COO- Group Through Changes in the Structure and Thermodynamics of the Hydration Waters of Ligand-Thermolysin Complexes”, J. Med. Chem., 55, 8283 (2012).
  5. A. Biela, M. Khyat, H. Tan, J. Kong, A. Heine, D. Hangauer, and G. Klebe, “Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin”, J. Mol. Bio., 418, 350 (2012).
  6. C. Chang, Y. Shao, J. Kong, “Ewald Mesh Method for Quantum Mechanics Calculations”, J. Chem. Phys., 136, 114112 (2012).
  7. M. Freindorf, T. Furlani, J. Kong, Vivian Cody, Faith B. Davis and Paul Davis, “Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with Alphavbeta3 Integrin”, J. Biomed. Biotech., 2012, 959057 (2012).
  8. E. Proynov, F. Liu, Y. Shao, J. Kong, ‘Improved  Self-consistent and Resolution-of-identity Approximated Becke'05 Density Functional model of Nondynamic Electron Correlation”, J. Chem. Phys., 136, 034102 (2012).
  9. E. Proynov, F. Liu, J. Kong, “Modified Becke’05 Method of Nondynamic Correlation in Density Functional Theory with Self-Consistent Implementation”, Chem. Phys. Lett., 525-526, 150 (2012).
  10. C. Chang, N. J. Russ, J. Kong, “Efficient and Accurate Numerical Integration of Exchange-Correlation”, Phys. Rev. A., 84, 022504 (2011).
  11. N. J. Russ, C. Chang, J. Kong, “Fast Computation of DFT Nuclear Gradient with Multiresolution”, Can. J. Chem., 89, 639 (2011).
  12. A. Ghysels, H. L. Woodcock III, J. D. Larkin, B. T. Miller, Y. Shao, J. Kong, D. V. Van Neck, V. Van Speybroek, M. Waroquier, B. R. Brooks, “Efficient calculation of QM/MM frequencies with the Mobile Block Hessian”, J. Chem. Theor. Comp., 7, 496 (2011).