Principal Investigators:
Prof. T. Daniel Crawford’s research expertise includes the development of high-accuracy quantum chemical models for the spectroscopic properties of chiral molecules in both gas and liquid phases. For more than 20 years he has been a lead developer of the PSI quantum chemistry package, 55 which was one of the first electronic structure packages to be distributed under a fully open-source license and is used by thousands of molecular scientists worldwide. He is the 2010 winner of the Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC).
Description:
The Molecular Sciences Software Institute (MolSSI) is a new initiative funded by the U.S. National Science Foundation to serve as a nexus for science, education, and cooperation for the community of computational molecular scientists — a broad field that includes biomolecular simulation, quantum chemistry, and materials science. The MolSSI’s will provide software-engineering expertise, education, and leaderships to enable molecular scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp. The MolSSI is a joint effort by Virginia Tech, Rice University, Stony Brook University, U.C. Berkeley, Rutgers University, the University of Southern California, Stanford University, and Iowa State University.