Elucidation of relaxation and reaction dynamics using simulations of linear and nonlinear spectroscopy

为了理解超快动力学，我们已经研究了波动和能量弛豫动力学的内和分子间的运动在液态水利用分子动力学模拟。此外，我们还研究了溶液和蛋白质中的化学反应动力学。为了更好地理解慢动力学，在系统分析过冷液体非均匀动力学寿命的基础上，阐明了水的等压比热随温度降低而迅速增加的分子起源，揭示了非均匀动力学寿命的温度依赖性与脆性之间的关系.

For the understanding of ultrafast dynamics, we have investigated the fluctuations and energy relaxation dynamics of intra- and inter-molecular motions in liquid water by exploiting molecular dynamics simulations. In addition, we have examined chemical reaction dynamics in solutions and proteins. For the understanding of slow dynamics, we elucidated the molecular origin of the rapid increase in isobaric specific heat of water with decreasing temperature and revealed the relationship between the temperature dependence of the lifetime of dynamic heterogeneity and fragility based on the systematic analysis of the lifetime of heterogeneous dynamics in supercooled liquids.