Computer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands

Abstract Simulation of conformationally complicated molecules requires multiple levels of theory to obtain accurate thermodynamics, requiring significant researcher time to implement. We automate this workflow using all open-source code (XTBDFT) and apply it toward a practical challenge: diphosphino...

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Autores principales: Sibo Lin, Jenna C. Fromer, Yagnaseni Ghosh, Brian Hanna, Mohamed Elanany, Wei Xu
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/3b4cfa2444624778aa878c3f7ad70593
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