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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.

Average Local Ionization Energy (ALIE):

The chemical properties of an atom are determined by the configuration of the atom's valence electrons. The stability of the outermost electrons is reflected directly in the atom's ionization energies.

The average local ionization energy is the energy necessary to remove an electron from the point r in the space of a system. Its lowest values reveal the locations of the least tightly-held electrons, and thus the favored sites for reaction with electrophiles or radicals. Apart from its relevance to reactive behavior, the average local ionization energy has an important role in several fundamental areas, including atomic shell structure, electronegativity and local polarizability and hardness. We continue to explore uses of this property in our current research.