Trans-Atlantic Summer Program in Computational Chemistry for Undergraduates

Loyola University New Orleans, New Orleans LA

Investigators

Abstract

Abstract 0718277 Koplitz This award provides support for a planning proposal submitted to the OISE Planning Visits and Workshops Program. The PI and an undergraduate student propose to visit the laboratory of Dr. Kim Baldridge, Professor at the Organishchemisches Institut and Director of the Theoretical Chemistry and Computational Grid Applications at the University of Zurich. Dr. Baldridge will instruct the PI and her student in the use of GAMESS and other software on the Matterhorn node cluster at the University of Zurich and on the Chempossible node cluster at UC San Diego. Intellectual Merit. The result of the planning visit and subsequent collaboration will be sound, meaningful computations, especially ab initio calculations, to extend the understanding of chemical systems that cannot be done by experimental means alone. The current project involves an investigation of weak, or exotic, hydrogen bonds and other forces of interaction that influence the crystal structures of a model set of crystalline compounds, cyanomethylpyridinium halides. The computational approaches and methods can be extended to other chemical systems such as ionic liquids and the Tax protein. Broader Impacts. The development of a cooperative program for undergraduates with the Swiss lab will allow them to participate in an international, full-blown, cutting edge research project before they attend graduate school. Sixty to sixty-five per cent of the students at Loyola University of New Orleans are female and 20% are minorities, this project will address gender and diversity issues and encourage international research careers.