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

Published: March 27, 2024

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 ...

Source: chemeurope.com

Related Topics:

Shinji SaitoNudged Elastic BandAtomic Simulation EnvironmentTransition StatesVariational Reaction Path OptimizationEnergy Derivative Free ObjectiveChemical TheoryComputational ChemistryChemical Reactions