Exploring electronic response properties of molecules and extended systems using theoretical methods

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In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Jochen Autschbach of the University at Buffalo, State University of New York, and his research team will develop theoretical models for the calculation of nuclear magnetic resonance (NMR) spectra, and for circular dichroism (CD) spectra and optical rotatory dispersion (ORD). This work will advance our understanding of structure-specific NMR parameters, and the structural and electronic origins of the chiro-optical response. In addition, the influence of the chemical and physical environment on these molecular properties will be explored. This research will not only advance our understanding of the relationship between molecular structure and measured spectra, but also our general understanding of the interaction of light and matter. Theoretical methods and software developed during this investigation will be made available to the larger community of scientists. In addition, this research project will be a vehicle for the training of graduate and undergraduate students. The student experience will be enhanced by the collaborative nature of the project; while the work within the Autschbach group is computational, it will be done in the context of collaborations with experimentalists from a variety of fields, including materials science and catalysis.