Exploring response properties of molecules and extended systems using theoretical methods

在这个由化学系化学结构、动力学和机制项目资助的项目中，纽约州立大学布法罗分校的Jochen Autschbach教授和他的研究小组正在开发和应用理论模型来描述分子如何与光相互作用。奥特施巴赫教授正在研究分子如何同时与磁场和电磁辐射相互作用。这种现象发生在一种叫做核磁共振（NMR）的化学测量技术中，它与现代医学中使用的磁共振成像（MRI）有关。他还在研究分子及其镜像对应物如何与光相互作用，以及分子周围的环境如何影响其与光的相互作用。为了推断分子的结构和功能，经常测量这些性质，需要理论支持来帮助建立这些关系。奥特施巴赫教授正在向更大的科学家群体提供在这次调查中开发的理论方法和软件。该研究项目为研究生和本科生提供了深入的培训，并为高中生提供了暑期实习的机会。研究生和本科生的体验正在通过项目的合作性质得到加强，因为该项目是与来自不同领域的实验学家合作进行的，包括材料科学和催化。量子理论方法正在开发中，以了解分子结构和动力学如何影响各种分子光学和光谱特性。为了推断分子的结构和功能，经常测量这些性质，需要理论支持来帮助建立这些关系。具体来说，在这个项目中要解决的参数包括确定核磁共振响应和分子的光学活性。计算的重点是核磁共振弛豫现象和自然电子和振动光学活性的结构和电子起源。此外，化学和物理环境对这些分子性质的影响也在探索中。

In this project funded 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 are developing and applying theoretical models to describe how molecules interact with light. Professor Autschbach is investigating how molecules interact simultaneously with magnetic fields and electromagnetic radiation. This phenomenon occurs in a chemical measurement technique called nuclear magnetic resonance (NMR), which is related to magnetic resonance imaging (MRI) used in modern medicine. He is also studying how molecules and their mirror-image counterparts interact with light and how the environment around a molecule influences its interaction with light. Such properties are frequently measured in order to deduce information about the structures and functions of molecules, and theoretical support is needed to help establish these relationships. Professor Autschbach is making available the theoretical methods and software developed during this investigation to the larger community of scientists. This research project provides an in-depth training of graduate and undergraduate students as well as an opportunity for high school students to experience a summer internship. The graduate and undergraduate student experience is being enhanced by the collaborative nature of the project, because the project is being carried out in collaboration with experimentalists from a variety of fields, including materials science and catalysisQuantum-theoretical methods are being developed to understand how molecular structure and dynamics influence a variety of molecular optical and spectroscopic properties. Such properties are frequently measured in order to deduce information about the structures and functions of molecules, and theoretical support is needed to help establish these relationships. Specifically, the parameters being addressed in this project include determining the NMR response and the optical activity of molecules. The calculations focus on NMR relaxation phenomena and on the structural and electronic origins of natural electronic and vibrational optical activity. In addition, the influence of the chemical and physical environment on these molecular properties is being explored.