Journal of computational chemistry
XTB Nano-Reactor for Essential Organic Reactions.
Bun Chan, Tomohiro Atarashi, Kiko Ito, Shiki Mizuochi, Masafumi Yamashiro, William Dawson, Takahito Nakajima
Published: 202510.1002/jcc.70269
Abstract
In the present study, we have explored the capability of an efficient GFN2-xTB meta-dynamics nano-reactor protocol for essential organic transformations in March's Advanced Organic Chemistry. Specifically, we have examined nucleophilic substitution a…
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