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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2022
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| 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 |