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

Nancy Makri博士得到了理论和计算化学项目颁发的NSF青年研究员奖的支持，以开发和应用理论方法来研究多原子系统的量子动力学。用于计算实时路径积分的新的数值格式将被用于研究凝聚相和大生物分子系统中的质子和电子隧穿。马克里博士还将使用这一理论方法来研究分子内振动能量重新分配中的量子相干效应。到目前为止，大多数重要的化学反应和生物反应都发生在溶液中。这些反应中有许多涉及电子或质子从一个分子到另一个分子的转移。量子效应，包括量子力学隧道效应，在这些化学反应中扮演着重要的角色。马克里博士正在开发新的理论方法，这将为理解这种现象提供重要的分子水平。

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.