NSF Young Investigator: Theoretical Studies of Quantum Dynamics of Polyatomic Systems

Nancy Makri博士获得NSF青年研究者奖 从理论和计算化学计划， 发展和应用理论方法来研究量子 多原子系统动力学 新的数值格式 评估真实的时间路径积分将被用来 凝聚相中质子和电子隧穿研究 和大型生物分子系统。 马克里博士也会用这个 量子相干效应的理论研究 分子内振动能再分布 %%% 到目前为止，大多数重要的化学和生物 反应在溶液中进行。 许多反应 涉及电子或质子从一个 分子到另一个。 量子效应，包括量子 机械隧穿，在这种化学中起着重要的作用， 反应. 马克里博士正在开发新的理论方法 这将提供一个重要的分子水平的理解， 这种现象。

Dr. Nancy Makri is supported by an NSF Young Investigator Award from the Theoretical and Computational Chemistry Program to develop and apply theoretical methods to the study of quantum dynamics of polyatomic systems. New numerical schemes for evaluating real time path integrals will be employed to investigate proton and electron tunneling in condensed phase and large biomolecular systems. Dr. Makri will also use this theoretical approach to study quantum coherence effects in intramolecular vibrational energy redistribution. %%% By far the majority of important chemical and biological reactions take place in solution. Many of these reactions involve the transfer of an electron or a proton form one molecule to another. Quantum effects, including quantum mechanical tunneling, play an important role in such chemical reactions. Dr. Makri is developing new theoretical methods which will provide an important molecular level understanding of such phenomena.