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Understanding
molecular properties.

Predicting
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.

Reaction Force:

A traditional means of depicting the course of a chemical process is by showing the variation of its potential energy surface for nuclear motion, V(R), along some appropriate pathway R from reactants to products. In recent years, it has been demonstrated that considerable additional information and insight can be obtained from the first and second derivatives of V(R) along R, which is generally taken to be the intrinsic reaction coordinate. The negative of the first derivative yields the classically-defined reaction force F(R). The reaction force F(R) provides a rigorously-based approach to characterizing a chemical process, and defines a transition region for a reaction, in contrast to simply a transition state. We continue to explore the reaction force as a unifying framework that can encompass a variety of independent concepts relating to chemical processes.