Computational Center for Molecular Structure and Interactions

Jackson State University, Jackson MS

Investigators

Abstract

HRD - 0318519 CREST Computational Center for Molecular Structure and Interactions Jackson State University PI: Jerzy Leszczynski Jackson State University (JSU) will continue expanding research and educational programs in Computational Chemistry and Physics through continued operation of the CREST Computational Center for Molecular Structure and Interactions. Consisting of faculty members from the JSU Departments of Chemistry and Physics and a member from the Department of Chemistry at the University of California at Berkeley, the Center will maintain the status of a research center in high-performance computational studies. Five programs, focusing on the application of high-performance computational techniques to problems of importance for chemistry, physics, molecular biology, and technology will be carried out at the Center. These programs will target the prediction of such phenomena as properties of new carbon and silicon clusters, ultra fast carrier dynamics in metal nanoparticles, the development and application of advanced coupled-cluster methods, studies of cyclodextrin complexes, conformational studies of anhydrides, thioanhydrides, and several cyclic systems using combined NMR/computational methodologies, and predictions concerning the structures and reactivity of DNA building blocks. Center activities focus on graduate students entering the recently approved Ph.D. program in chemistry and on lectures, workshops, seminar series, and research summer programs for undergraduate students from HBCU and Minority-Serving institutions. Collaborative activities of the Center include the organization of annual international conferences on Current Trends in Computational Chemistry and Southern Schools on Computational Chemistry.