**************第２０回尾張コンプレックスセミナー**********************************



題　目：　Direct Ab Initio Molecular Dynamics Simulations and QM/MM Computations in 

　　　　　Organic Reactions



発表者：　相田　美砂子（広島大学大学院理学研究科化学専攻）

　　　　　　　　

日　時：　１０月７日(火）　１５時００分～



場　所：　情報科学研究科6階616号室

　　　　（使用されている場合は603号室で行います）



内　容：　Direct ab initio MD simulations and combined QM/MM computations are the 

	　theoretical methods that are expected to play an important role in the 

	　study of organic reaction mechanisms in a near future.  Recent achievements 

	　with these methods on mechanistic studies of organic reactions will be 

	　shown.  The direct ab initio MD simulations reveal the importance of 

	　dynamics in controlling the reaction path, which often can be different 

	　from the minimum energy path on the potential energy surface.



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