Research Group

Theoretical and Computational Chemistry

Development and application of theoretical and computational methods for studying structure, reactivity, spectroscopy of chemical processes in different environments.

Software Engineering

Development of a Grid enabled cyber-infrastructure for research, collaboration, and education in computational science and engineering.

Current Research Projects

Combustion: To model kinetics, thermodynamics and mechanisms of combustion of hydrocarbon fuels, and of coal gasification.


Condensed-phase Biological Systems: To develope methodology for simulations biological systems in solutions. Particular interest is to predict thermochemistry of solvation, namely free energy, enthalpy and entropy of solvation, and reaction rates in solution.


Oxide-supported meld nano-cluster catalysis: To study the electronic structure, catalytic activity of nano-metal clusters on metal oxide surfaces.


Computational Science and Engineering Online(CSEO):To develop of a Grid enabled cyber-infrastructure for research, collaboration, and education in computational science and engineering. Facilitates multi-disciplinary research on multi-scale complex problems and promotes collaboration across disciplines. It promises to revolutionize the way we do research in scientific computing. CSEO can be accessed at

Selected Publications

"Application of Chemical Graph Theory for Automated Mechanism Generation", A. Ratkiewicz and T.N. Truong, J. of Chem.. Info Comp. Sci., 43 (2003), 36.
"Kinetics of Hydrogen Abstraction Reaction Class H + H -C(SP3): First-Principle Predictions Using the Reaction Class Transition State Theory", S. Zhang and T.N. Truong, J. Phys. Chem. A, 107 (2003) 1138.

"A Coupled RISM/MD or MC Simulation Methodology for Solvation Free Energies", H. Freedman and T.N. Truong, chem. Phys. Lett., 381 (2003), 362.

"Coupled Reference Interaction Site Model/Simulation Approach for Thermochemistry of Solvation: Theory and Prospects.", H. Freedman and, T.N. Truong, J. Chem. Phys.,121 (2004), 2187.

"Theoretical Analysis of the Electronic Spectra of Water Adsorbed on the Rutile TiO2(110) and MgO(100) Surfaces", V. Shapolav, Y. Wang, T.N. Truong, Chem. Phys. Lett.,375 (2003), 321.

"Theoretical Study of Adsorption of Water Dimer on the Perfect MgO(100) Surface: Molecular Adsortion versus Dissociative Chemisorption", Y. Wang and T.N. Truong, J. Phys. Chem. B, 108 (2004), 3289-3294.

"Computational Science and Engineering Online: An Integrated Web-based Environment for Multi-scale Modeling of Complex Reaction Systems", T.N. Truong, T. Cook, M. Nayak, C. Boonyasiriwat, L.-T. T. Tran, and S. Zhang, Proceedings of the 2nd International Conference on Foundations of Molecular Modeling and Simulatins. Mol. Phys., 102 (2004), 353.

"An Integrated Web-based Grid-Computing Environment for Research and Education in Computational Science and Engineering", T.N. Truong, Proceeding of the 37th Annual Simulation Symposium, Arlington, April 18-22, 2004, p. 143.