Professor Louis Massa in the Department of Chemistry has a research focus of electronic structure of biological molecules.
Quantum Crystallography (QCr) refers to the combination of structural crystallographic information with quantum-mechanical theory. The objective is to facilitate computational chemistry calculations and thereby enhance the information that may be derived from a crystallographic experiment. This concept has a long history and in recent years has been finding increased attention because of the advances in both theory and computers. Our method for obtaining quantum mechanical molecular energy involves the use of parts of a whole molecule, which in our formalism are called kernels. The individual calculations based on kernels are relatively small, compared to that which would be required to treat an entire molecule all at once. Subsequently, we sum kernel contributions to obtain the energy for a whole molecule. In so doing we simplify the formidable task of obtaining a true quantum energy calculation for very large molecules. The saving of computational time is significant. The theoretical background for our approach to quantum crystallography may be found in References and additional references therein.
Dr. Louis Massa