Theoretical Studies of Excited State Electronic Structure and Dynamics

芝加哥大学的卡尔·弗里德（Karl Freed）支持这一理论。 和计算化学计划，以继续发展的 关联有效价层哈密顿方法 大分子的电子结构 应用包括 光化学反应，光解离中的非绝热耦合， 共轭π电子系统的电子光谱和生物学 天然蛋白质环境中的发色团。 发展理论工具来描述电子如何在 原子和分子与辐射相互作用， 影响原子和分子的化学反应性， 理解和预测光化学。 特别是 蛋白质发色团的理论研究是一个重要的贡献 对光反应生物系统的理解。

Karl Freed of the University of Chicago is supported by the Theoretical and Computational Chemistry Program to continue the development of the correlated effective valence shell Hamiltonian method for describing the electronic structure of large molecules. Applications include photochemical reactions, nonadiabatic couplings in photodissociations, electronic spectra of conjugated pi-electron systems, and biological chromophores in their native protein environments. The development of theoretical tools for describing how electrons in atoms and molecules interact with radiation and how this interaction affects the chemical reactivity of the atoms and molecules is key to understanding and predicting much of photochemistry. In particular, the theoretical studies of protein chromophores are an important contribution to the understanding of photoreactive biological systems.