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molecular properties.

chemical reactive behavior.

Our Research

Computational Chemistry
and molecular modeling.
Quantitative analysis of
molecular surface properties.
We conduct innovative research. We explore and develop application-driven methodologies.

Electrostatic Potential:

In order to contribute to rational drug and materials design, it is important to evaluate the reactive properties of molecules, both toward covalent and noncovalent interactions. The electrostatic potential and the average local ionization energy provide information regarding sites for noncovalent (largely electrostatic) and covalent interactions, respectively.

A molecule’s electrostatic potential V(r) is the potential that is created at any point r by the molecule’s nuclei and electrons. V(r) is a physical observable; it can be obtained experimentally, by diffraction methods, as well as computationally. For studies involving chemical reactive behavior, it is useful to plot V(r) on an appropriate molecular surface, such as the 0.001 a.u. contour of the electronic density, since this is what an approaching species “sees”. Our group has pioneered the quantitative analysis of the surface electrostatic potential, having introduced a variety of statistically-based quantities that reflect important features of this potential. These quantities include the most positive and most negative values, the average deviation, the positive and negative variances, and a useful balance parameter. However, the significance of V(r) goes beyond its role as a tool in the elucidation of chemical behavior. V(r) is also a fundamental determinant of atomic and molecular systems. For example, atomic and molecular energies can be expressed rigorously as functionals of V(r). We continue to explore the many facets of the electrostatic potential in our research.