Molecular Physical Chemistry for Molecular Design and Reaction Control

本课题的目的是通过理论化学与实验化学的合作，发展一个新的研究领域，即分子物理化学。我们的目标是在理论化学的指导下进行分子设计和化学反应的控制。我们继续在以下四个方向进行研究：（I）发展新的从头算电子结构理论和模拟，（ii）应用和发展反应动力学，（iii）设计新的分子系统与功能，和（iv）使用计算化学控制化学反应。我们在上述各方面均取得良好进展。我们对新理论和新化学的发现感到非常兴奋，我们希望与他人分享这种热情。在研究期间，我们还组织了两次国际研讨会。

The purpose of the present project is to develop a new research area called molecular physical chemistry by theoretical chemistry in collaboration with experimental chemistry. We are aiming at the molecular design and the control of chemical reactions leaded by theoretical chemistry. We continued, our research in the following four directions : (I) development' of new ab initio electronic structure theory and simulations, (ii) application and development of reaction dynamics, (iii) designing of new molecular systems with functionarls, and (iv) control of chemical reactions using computational chemistry. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new chemistry and we would like to share this, enthusiasm with others. We also organized two international symposiums during the research period.