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

Nancy Makri博士获得了美国国家科学基金会理论与计算化学项目青年研究员奖，致力于开发和应用多原子系统量子动力学的理论方法。新的计算实时路径积分的数值格式将用于研究凝聚态和大型生物分子系统中的质子和电子隧穿。Makri博士还将利用这一理论方法研究分子内振动能量再分配中的量子相干效应。到目前为止，大多数重要的化学和生物反应都是在溶液中进行的。这些反应中有许多涉及电子或质子从一个分子转移到另一个分子。量子效应，包括量子力学隧道效应，在这类化学反应中起着重要作用。Makri博士正在开发新的理论方法，这将为这些现象提供重要的分子水平的理解。

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.