Chris Cramer of the University of Minnesota is supported by an award from the Theoretical and Computational Chemistry program for research to develop theoretical methods to model structure, reactivity and dynamics in inorganic and organic chemical systems. The specific systems which are being studied include those characterized either by (1) having the ground electronic state and one or more excited electronic states spanning relatively narrow energy ranges or (2) having particular utility for catalysis of economically useful processes. These models are being applied in conjunction with existing methodologies to target chemistries of particular interest. Foci for new model development include (1) extensions of generalized Born equilibrium continuum solvation models; (2) design and identification of density functionals better able to predict state - energy splitting between states having varying degrees of multiconfigurational character; (3) modified pseudopotentials for the efficient inclusion of boundary electronic effects; and (4) development of self-consistent charge tight-binding density functional theory parameter sets. Cramer will include results from his research in a textbook he has written, "Essentials of Computational Chemistry," and will make any software resulting from this work available to other researchers, thus broadening the impact of the project.
