CAREER: Theoretical Studies of Magnetic Properties of Molecules and Nano-Scale Systems

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Jochen Autschbach of the State University of New York at Buffalo is supported by a CAREER award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research involving the theoretical calculation of nuclear magnetic resonance (NMR) parameters. The influence of the chemical and physical environment, the prediction of structure-specific magnetic response properties, and the structural and electronic origins of nonlinear chiroptical effects are all being investigated. It is expected that the measurement of the tensorial character of NMR parameters and absolute shielding scales for heavy nuclei by experimentalists will be improved by this research. The project is having a broader impact not only on the experimental investigation of NMR properties but in the educational setting, specifically through the development of textbook-level descriptions of structure-response relationships. In addition, a piece of software is being developed that will be freely downloadable to members of the scientific community.