Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search

Article

Abstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), which

Palabras claves:

Diels–Alder, kinetics, minimum energy path, NEB method, Thermodynamics

Autores:

David Santiago Coll, Díaz M.A., Parra J.G.

Fuentes:

scopus