Computational Center for Molecular Structure and Interactions (CCMSI) is funded by the National Science Foundation (CREST program).  The  main  goal  of  the  Center  is  to establish a strong research and educational program in computational chemistry. The faculty members involved in  this  Center  conduct  collaborative  research  on the development of efficient computational methodologies and their application to the study of structures and properties of molecules ranging from model systems to large biomolecules. Three activities, focusing on applications of high-performance computational techniques are being carried out in the Center. These activities include: predictions of such phenomena as electric response properties in conjugated chains, dynamics of ureic compound, conformational properties of esters and amides, and interactions of nucleic and acid bases with polar solvents.

      A major activity of the Center is focused on graduate students entering the recently approve Ph.D. program in chemistry and on lectures, workshops, seminar series, editing a book series and international scientific journals in the area of computational chemistry and summer research programs for undergraduate students. Training includes mentoring of undergraduate and graduate students and postdoctoral fellows.