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AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis

Predicting transition state geometries is one of the most challenging tasks in computational chemistry, which often requires expert-based knowledge and permanent human intervention. This short communication reports technical details and preliminary results of a python-based tool (AMADAR) designed to...

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Detalles Bibliográficos
Autores principales: Isamura, Bienfait K., Lobb, Kevin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202188/
https://www.ncbi.nlm.nih.gov/pubmed/35706060
http://dx.doi.org/10.1186/s13321-022-00618-3

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