Dr. Jing Kong
Professor
Departments / Programs
Degree Information
- PHD, Dalhousie University (1996)
- BS, Nanjing University (1985)
Areas of Expertise
The main theme of our research is to develop and apply density functional theory (DFT) methods for the study of molecules and materials. DFT is the most widely applied ab initio QM-based method since it provides a framework that strikes the optimal balance between accuracy and computational scaling. The areas of our research includes: (1) DFT algorithms; (2) DFT functionals; (3) high-performance computing (parallel, GPU); (4) applications of DFT to molecular biology, materials and chemical engineering.
Biography
Y. Wang, E. Proynov, and J. Kong, “Model DFT exchange holes and the exact exchange hole: Similarities and differences”, J. Chem. Phys. 154, 024101 (2021).
Y. Wang, and J. Kong, “Efficient spherical surface integration of Gauss functions in three-dimensional spherical coordinates and the solution for the modified Bessel function of the first kin...
Read More »Y. Wang, E. Proynov, and J. Kong, “Model DFT exchange holes and the exact exchange hole: Similarities and differences”, J. Chem. Phys. 154, 024101 (2021).
Y. Wang, and J. Kong, “Efficient spherical surface integration of Gauss functions in three-dimensional spherical coordinates and the solution for the modified Bessel function of the first kind”, J. Math Chem., 59, 505 (2021).
M. Wang, D. John, J. Yu, E. Proynov, F. Liu, B. G. Janesko, and J. Kong, “Performance of new density functionals of nondynamic correlation on chemical properties”, J. Chem. Phys., 250, 104101 (2019).
F. Liu, and J. Kong, “An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor”, Chem. Phys. Lett., 703, 106 (2018).
B. G. Janesko, E. Proynov, J. Kong, G. Scalmani, and Michael J. Frisch, “Practical Density Functionals beyond the Overdelocalization- Underbinding Zero-Sum Game”, J. Phys. Chem. Lett., 8, 4314 (2017), DOI: 10.1021/acs.jpclett.7b02023.
J. Kong, E. Proynov, J. Yu, and R. Pachter, “Describing a Strongly Correlated Model System with Density Functional Theory”, J. Phys. Chem. Lett., 8, 3142 (2017), doi: 10.1021/acs.jpclett.7b01056.
F. Liu, and J. Kong, "Eļ¬cient Computation of Exchange Energy Density with Gaussian
Basis Functions", J. Chem. Theor. Comput., DOI: 10.1021/acs.jctc.7b00055
F. Liu, T. Furlani and J. Kong, "Optimal Path Search for Recurrence Relation in Cartesian Gaussian Integrals", J. Phys. Chem. A, 120, 10264 (2016).
J. Kong and E. Proynov, “Density Functional Model for Nondynamic and Strong Correlation”, J. Chem. Theor. Comp., 12, 133 (2016).
E. Proynov, F. Liu, Z. Gan, M. Wang and J. Kong, “Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment”, J. Chem. Phys., 143, 084125 (2015).
S. Li, J. D. Combs, O. E. Alharbi, J. Kong, C. Wang and R. M. Leblanc, “The 13C Amide I Band Is Still Sensitive to Conformation Change When the Regular Amide I Band Cannot Be Distinguished at the Typical Position in H2O”, Chem. Comm., 51, 12537 (2015).
Z.-N. Chen, K.-Y. Chang, J. K. Pulleri, J. Kong, and H. Hu, “Theoretical Study on the Mechanism of Aqueous Synthesis of Formic Acid Catalyzed by [Ru 3+ ]-EDTA Complex”, Inorg. Chem., 54, 1314 (2015).
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.
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).
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).
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).
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).
C. Chang, Y. Shao, J. Kong, “Ewald Mesh Method for Quantum Mechanics Calculations”, J. Chem. Phys., 136, 114112 (2012).
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).
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).
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).
C. Chang, N. J. Russ, J. Kong, “Efficient and Accurate Numerical Integration of Exchange-Correlation”, Phys. Rev. A., 84, 022504 (2011).
N. J. Russ, C. Chang, J. Kong, “Fast Computation of DFT Nuclear Gradient with Multiresolution”, Can. J. Chem., 89, 639 (2011).
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).
F. Liu, Z. Gan, Y. Shao, C. Hsu, A. Dreuw, M. Head-Gordon, B. T. Miller, B. R. Brooks, J. Yu, T. R. Furlani and J. Kong, “A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation”, J. Mol. Phys., 108, 2791 (2010).
E. Proynov, Y. Shao, J. Kong, “Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method”, Chem. Phys. Lett., 493, 381 (2010).
J. Kong, Z. Gan, E. Proynov, M. Freindorf, T. R. Furlani, “Efficient computation of the dispersion interaction with density functional theory”, Phys. Rev. A, 79, 042510 (2009).
