Theory of Chemical Reaction-Computational Approach

研究项目的目的，"化学反应理论：理论与计算方法"的主要内容是：（1）探索激发态分子的反应动力学;（2）对反应路径、反应中间体和过渡态进行定量预测，探讨化学反应的必然性;（3）对均相和非均相催化反应机理进行理论分析，（4）溶液中化学反应的定量探索。为了实现这一目标，我们组织了四个研究项目：A01：分子的多电子理论，A02：化学反应的电子理论，A03：化学反应动力学理论，A04：分子组装中的化学反应理论。在过去的四年里，我们的成员在国际期刊上发表了900多篇论文，并在国际科学会议上作了130多场特邀报告。在研究项目期间，我们为我们在化学反应理论方面取得的巨大进步感到自豪，无论是在纯理论和概念研究方面，还是在应用和计算研究方面。此外，近年来，日本理论化学的研究团体数量大幅增加，该领域的研究活动非常活跃。作为本研究项目的结果，我们成功地建立了一个网络的研究小组有关的化学反应，不仅在理论组，而且与实验组。该项目表明了理论方法在研究化学反应中的重要性，以及在大学和研究机构中与化学研究有关的部门中建立理论小组的必要性。

The purposes of the research project, "Theory of Chemical Reactions : Theoretical and Computational Approach", are (1) Exploration of the reaction dynamics of the excited molecules, (2) Quanitative prediction of the reaction paths, reaction intermediates and transition states, and inquiry of the inevitability of chemical reactions, (3) Theoretical analysis of the homogeneous and inhomogeneous catalysis reaction mechanism, and (4) Quantitative exploration of chemical reactions in solution. To achieve the targets, we organized four research projects ; A01 : Many-electron theory of molecules, A02 : Electronic theory of chemical reactions, A03 : Theory of chemical reaction dynamics, and A04 : Theories of chemical reactions in molecular assemblies.In last four years, our members published more than 900 papers in the international journals, and gave more than 130 invited talks in the international scientific meetings. During the research project, we are proud of the great advance we have made in the theory of chemical reactions, both in the purely theoretical and conceptional study and in the applied and computational study. In addition, in these years, the number of the research groups of the theoretical chemistry in Japan has substantially increased, and the research activity in this field has been very high. As a result of the present research project, we successfully established a network of the research groups related to the chemical reactions, not only among theoretical groups but also with the experimental group. This project has demonstrated the importance of theoretical approaches in studying the chemical reactions and the need of more emphasis on establishing the theoretical groups in Departments related with chemical study in the Universities and research Institutes.