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A reliable and efficient computational method for finding transition states in chemical reactions

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing . ....

Shinji Saito , Nudged Elastic Band , Atomic Simulation Environment , Transition States , Variational Reaction Path Optimization , Energy Derivative Free Objective , Chemical Theory , Computational Chemistry , Chemical Reactions ,