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Research Areas

  1. QM and QM/MM Direct Dynamics Classical Trajectory Simulations

  2. Molecular Dynamics Simulations of the Structure, Adhesion, and Friction of Interfaces

  3. Dynamics and Kinetics of Gas-Phase SN2 Nucleophilic Substitution Reactions

  4. Collision-Induced and Surface-Induced Dissociation (CID and SID) of Ions

  5. Energy Transfer and Reaction in Gas-Surface Collisions

  6. Intramolecular and Unimolecular Dynamics of Reaction Intermediates

  7. Classical Trajectory Approach for Simulating Chemical Reaction Dynamics

  8. Theory of Intramolecular and Unimolecular Dynamics

  9. Variational Translation State Theory