Theoretical Chemistry and Computational Grid Applications

Our research is at the interface of Theoertical Methods development and applications of computational methods to problems across several disciplines, highlighted with experimental collaborations. The research involves utilization of computational methodologies for prediction of chemical and physical properties, in conjunction with experiments, to enhance the understanding of control within technologically and biologically important chemical structures and reaction processes.

A large variety of computational tools, including a variety of computational chemistry software, visualization and analysis tools, and computer, grid, and middlware technologies for enabling computation on a wide variety of compute platforms and environments, are applied in our research as well as teaching efforts.

The following specific topics are central to our current research:

♦ QM and Hybrid QM Model development
♦ Interactions in complex environments
♦ Reaction Path Following, Solvation and Direct Dynamics of Ground and Excited State Processes
♦ Aromatic Constructs and Materials Science
♦ Software and Infrastructure Development:

• QM algorithms that expand the GAMESS computational chemistry platform.
• Advancements of computation to HPC and grid computing, including development of grid middleware, workflow, and web services tools and environments.
  

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