Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry

我们的研究使用在计算机上实现的量子力学技术来预测可靠的分子能量、结构和光谱数据。所选计算方法的扩展和验证是确保激发态或过渡态理论预测可靠性的必要先决条件，而实验信息往往无法获得。我们研究的一部分是检验无限制密度泛函理论描述单线态双自由基的能力。与更传统的臭氧及其反应的多配置自洽场方法进行了比较。时间相关密度泛函理论和 CASSCF/CASPT2 用于研究生物重要分子（如氧化荧光素）的结构和电子光谱。由于与溶剂和/或酶活性位点的相互作用而产生的影响也被包括在内。密度泛函理论用于研究钌催化炔烃加成烯烃（例如降冰片二烯）的反应物、中间体、过渡态和产物。

Our research uses the techniques of quantum mechanics as implemented on computers to predict reliable energetic, structural, and spectroscopic data for molecules . The extension and validation of selected computational approaches is a necessary prerequisite to ensure the reliability of the theoretical predictions on excited states or for transition states for which experimental information is often unavailable. One part of our research examines the ability of unrestricted density functional theory to describe singlet biradicals. Comparisons are made with more conventional multi-configuration self consistent field approaches for ozone and its reactions. Time dependent density functional theory and CASSCF/CASPT2 are used to study the structures and electronic spectra of biologically important molecules such as oxyluciferins. Effects due to interactions with solvent and/or an enzyme active site are being included. Density functional theory is being employed to study reactants, intermediates, transition states and products for the ruthenium catalyzed addition of alkynes to alkenes such as norbornadiene.