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

纽约州立大学布法罗分校的Jochen Autschbach获得了化学部理论和计算化学项目颁发的职业奖，以表彰他在核磁共振(NMR)参数的理论计算方面的研究。化学和物理环境的影响，结构特定的磁响应性质的预测，以及非线性手势效应的结构和电子起源都在研究中。预计这项研究将改进实验者对重核核磁共振参数张量特性和绝对屏蔽标度的测量。该项目不仅对核磁共振性质的实验调查产生了更广泛的影响，而且在教育环境中也产生了更广泛的影响，特别是通过开发教科书级别的结构-响应关系描述。此外，正在开发一款可供科学界成员免费下载的软件。

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.