Computational Catalysis Using the Artificial Force Induced Reaction Method.
作者： W. M. C. Sameera , Satoshi Maeda , Keiji Morokuma
DOI: 10.1021/ACS.ACCOUNTS.6B00023
关键词: Organic reaction 、 Aldol reaction 、 Passerini reaction 、 Transition state 、 Maxima and minima 、 Biginelli reaction 、 Catalysis 、 Computational chemistry 、 Fully automatic 、 Chemistry
摘要: … approach for systematic exploration of the reaction paths in multicomponent reactions. … This study shows that AFIR can also be used for the systematic determination of full catalytic …
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