Research in our group involves several projects related to the symposium topic of �Bridging the Gap Between Ab Initio and Classical Simulations.� This includes density functionals, improved methods for combined quantum mechanical and molecular mechanical simulations, electrostatically embedded many-body methods, electrostatically embedded multiconfiguration Shepard interpolation, the multi-level X-Pol method, new charge models and solvation models, semiclassical dynamics of electronically nonadiabatic processes, and various applications. See, for example, �Efficient Approach to Reactive Molecular Dynamics with Accurate Forces,� M. Higashi and D. G. Truhlar, J. Chem. Theory Comput. 5  , 2925-2929 (2009) and �Geometry Optimization Using Tuned and Balanced Redistributed Charge Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations,� B. Wang and D. G. Truhlar, Phys. Chem. Chem. Phys. 13  , 10556-10564 (2011).  I will select one or a couple of these topics for my presentation at a time closer to the date of the symposium rather than now at the abstract deadline.

Bridging the gap between ab initio and classical simulations

244th National Meeting (2012)

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