Fritz Schaefer of the University of Georgia is supported by the Theoretical and Computational Chemistry program to continue his research into the development of quantum chemical techniques and their application to a variety of projects. In the first part of this project, Schaefer is developing a multi-reference coupled-cluster (MR-CC) method for use in understanding chemical reactions, transition metals, excited states and other difficult systems. In the second and third parts, application projects involving the design of GaN nanostructures and the development of parameters for amino acids are being pursued. This work is having a broader impact both in terms of the training of graduate students and in terms of the theoretical investigation of systems that have immediate relevance to emerging technologies, particularly nanotechnology.
