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

我们的研究使用量子力学的技术，在计算机上实现预测可靠的能量，结构和分子光谱数据。选定的计算方法的扩展和验证是一个必要的先决条件，以确保理论预测的可靠性激发态或过渡态的实验信息往往是不可用的。我们的研究的一部分探讨的能力，无限制的密度泛函理论来描述单重双自由基。与传统的多组态自洽场方法进行了比较，臭氧及其反应。本文采用含时密度泛函理论和CASSCF/CASPT 2方法研究了具有重要生物活性的分子的结构和电子光谱。由于与溶剂和/或酶活性位点的相互作用而产生的影响也包括在内。本文采用密度泛函理论研究了钌催化的炔与降冰片二烯加成反应的反应物、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.