Jiali Gao of the University of of Minnesota, Twin Cities is supported by an award from the Theory, Models and Computational Methods to develop an ab initio valence bond model based on a mixed molecular orbital and valence bond (MOVB) approach for the description of the adiabatic and diabatic potential energy surfaces. The PI and his research group make use of combined quantum mechanical and molecular mechanical (QM/MM) methods to carry out dynamics simulations. They are developing a hierarchy of QM/MM models based on ab initio valence bond theory for studying chemical reactions in condensed phases. They employ an ab initio self-consistent field valence bond theory to treat the quantum mechanical subsystem for use as a guide to formulate a well-defined, two-state MOVB model based on molecular orbital theory. Additionally they are developing an effective Hamiltonian MOVB method that can be conveniently calibrated and used by experimentalists to study chemical reactivity and dynamics in solution. Finally, they are extending the MOVB method into the realm of density functional theory
The focus of this research is to design computational methods to investigate chemical reactions in solution, particularly those systems where interactions with the solvent itself play a major role. These studies lead to a deeper understanding of solvent effects and chemical reactivity in condensed phases. The PI and his coworkers have implemented their methods in widely available software packages for use by non-theorists in many fields of biochemistry, chemistry, biophysics, engineering, catalysis and atmospheric science.
