Partnership in International Research and Education, NSF Program

Collaborative Research Projects

• Electronic structure calculations of potential energy surfaces and direct dynamics simulations of the electronic non-adiabatic dynamics for the O(³P) + C₂H₄ and ³O₂ + C₂H₄ chemical reactions.
  
  
• Direct dynamics simulations of projectile ion reactions and change transfers in collisions with organic surfaces.
  
  
• Development of software for performing QM and QM/MM semi-empirical electronic non-adiabatic direct dynamics simulations.
  
  

Research Publications

• Neil Shenvi, J. R. Schmidt, Stephen T. Edwards, and John C. Tully, "Efficient Discretization of the Continuum Through Complex Contour Deformation", Physical Review A 78, 022502 (2008).
  
  
• George L. Barnes and William L. Hase, "NH₄⁺ + CH₄ Collisions as a Possible Analogue to Protonated Peptide/Surface-Induced Dissociation", Journal of Physical Chemistry A 113, 7543 (2009).
  
  
• Aaron C. West, Joshua S. Kretchmer, Bernhand Sellner, Kyoyeon Park, William L. Hase, Hans Lischka, and Theresa L. Windus, "O(³P) + C₂H₄ Potential Energy Surface: Study at the Multireference Level", Jornal of Physical Chemistry A 113, 12663 (2009).
  
  
• J. J. Szymczak, M. Barbatti, J. T. Soo Hoo, J. A. Adkins, Th. L. Windus, D. Nachtigallova and H. Lischka, "Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State", Journal of Physical Chemistry A 113, 12686 (2009).
  
  
• George L. Barnes and William L. Hase, "Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface", Journal of American Chemical Society , in press.