A reliable and efficient computational method for finding tr

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 ...

Related Keywords

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