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1983-1990     1991-1993     1994-1996     1997-1999     2000-2002     2003-2005    2006-2008    2009-present

  1. J. Gao, "Computation of Intermolecular Interactions with the Combined Quantum Mechanical and Classical Approach." in Modeling the Hydrogen Bond, Ed. Smith, D. A.; ACS Symposium Series #569, Chapter 2, pp. 8-21, 1994.
  2. J. Gao, X. Xia, "Simulating Solvent Effects on Reactivity and Interactions in Ambient and Supercritical Water." in Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems, Eds. Cramer, C. J. and Truhlar, D. G.; ACS Symposium Series #568, Chapter 15, pp. 212-228, 1994.
  3. J. Gao, "Origin of the Solvent Effects on the Barrier to Amide Isomerization from Combined QM/MM Simulations." Proceedings of the Indian Academy of Sciences (A Special issue on Theoretical Chemistry), 1994, 106, 507-519.
  4. J. Gao, "A Combined QM/MM Simulation Study of the Claisen Rearrangement of Allyl Vinyl Ether in Aqueous Solution." Journal of the American Chemical Society, 1994, 116, 1563-1564.
  5. J. Gao, "Solvent Polarization Effects and the Hydration of Nucleotide Bases." Biophysical Chemistry, 1994, 51, 253-262. (a special issue on solvent effects).
  6. J. Gao, "Simulation of the Na+Cl- Ion Pair in Supercritical Water." Journal of Physical Chemistry, 1994, 98, 6049-6053.
  7. J. Gao, "Monte Carlo QM-CI/MM Simulation of Solvent Effects on the n * Blue Shifts of Acetone." Journal of the American Chemical Society, 1994, 116, 9324-9328.
  8. J. Gao, "An Automated Procedure for Simulating Chemical Reactions in Solution: Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water." Journal of the American Chemical Society, 1995, 117, 8600-8607.
  9. J. Gao, L. Shao, "Polarization Effects on the Tautomeric Equilibria of 2-, and 4-hydroxypyridine in Aqueous and Organic Solution." Journal of Physical Chemistry, 1994, 98, 13772-13779.
  10. M. Orozco, F. J. Luque, D. Habibollahzadeh, J. Gao, "Polarization Contribution to the Free Energy of Hydration." Journal of Chemical Physics, 1995, 102, 6145-6152.
  11. J. Gao, "Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials." In Reviews in Computational Chemistry, Vol. 7, Eds., K. B. Lipkowitz and D. B. Boyd, VCH Publishers, New York, 1995, pp. 119-185.
  12. J. Gao, T. R. Furlani, "Combined Quantum Mechanical and Molecular Mechanical Monte Carlo Simulations of Solvent Effects in Organic Chemistry." IEEE Computational Science & Engineering, 1995, fall issue, 24.
  13. A. Sehgal, L. Shao, J. Gao, "Transition Structure and Substituent Effects on the Rate Acceleration of the Claisen Rearrangement." Journal of the American Chemical Society, 1995, 117, 11337-11340.
  14. J. Gao, D. Habibollahzadeh, L. Shao, "A Polarizable Intermolecular Potential Functions for Simulations of Liquid Alcohols."Journal of Physical Chemical, 1995, 99, 16460-16467.
  15. M. Freindorf, J. Gao, "Optimization of the Lennard-Jones Parameters for a Combined Ab Initio QM/MM Potential Using the 3-21G Basis Set." Journal of Computational Chemistry, 1996, 17, 386-395.
  16. J. Gao, J. J. Pavelites, D. Habibollahzadeh, "Simulations of Liquid Amides using a Polarizable Intermolecular Potential Functions (PIPF)." Journal of Physical Chemical, 1996, 100, 2689-2697.
  17. F. J. Luque, Y. Zhang, C. Alemá M. Bachs, J. Gao, M. Orozco, "Solvent Effects in Chloroform Solution: Parameterization of the MST/SCRF Continuum Model." Journal of Physical Chemistry, 1996, 100, 4269-4276.
  18. T. R. Furlani, J. Gao, "Importance of Hydrophobic Effects in the Rate Acceleration of Diels-Alder Reactions in Aqueous Solution." Journal of Organic Chemistry, 1996, 61, 5492-5497.
  19. J. Gao, "Hybrid QM/MM Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry." Accounts of Chemical Research, 1996, 29, 298-305..
  20. M. Field, J. Gao, "Report for the Joint CECAM-NSF Planning Meeting on Hybrid Quantum and Classical Mechanical Methods for the Simulation of Biopolymers in Solution (May 9-11), 1995." International Journal of Quantum Chemistry, 1996, 60, 1093-1096.
  21. J. Gao, "A Theoretical Investigation of the Enol Content of Acetic Acid and Acetate Ion in Aqueous Solution." THEOCHEM, 1996, 370, 203-208.
  22. J. Gao, N. Li, M. Freindorf, "Hybrid QM/MM Simulations Yield the Ground and Excited State pKa Difference: Phenol in Aqueous Solution." Journal of the American Chemical Society, 1996, 118, 4912-4913.

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Revised: November 01, 2006.