Show The Graduate Center Menu

Louis Massa
Position: Professor
Campus Affiliation: Hunter College
Phone: (212)772-4016
Room Number: 1300N (north building)
Degrees/Diplomas: Ph.D. in Physics, Georgetown University; Postdoc, Brookhaven National Laboratory
Research Interests: Physical Chemistry and Molecular Biophysics
Research Summary: 

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. Dr. Massa's method for obtaining quantum mechanical molecular energy involves the use of parts of a whole molecule, which in his 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, the group sums kernel contributions to obtain the energy for a whole molecule. In so doing they 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.