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Improved microcanonical instanton theory

Canonical (thermal) instanton theory is now routinely applicable to complex gas-phase reactions and allows for the accurate description of tunnelling in highly non-separable systems. Microcanonical instanton theory is by contrast far less well established. Here, we demonstrate that the best establis...

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Detalles Bibliográficos
Autores principales: Lawrence, Joseph E., Richardson, Jeremy O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9586254/
https://www.ncbi.nlm.nih.gov/pubmed/35929848
http://dx.doi.org/10.1039/d2fd00063f