使用Ab Initio超反应器动力学探索化学空间

Alexandra Stan-Bernhardt1, Liubov Glinkina1, Andreas Hulm1

  • 1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstrasse 5, D-81377 München, Germany.

ACS central science
|March 4, 2024
PubMed
概括

本研究介绍了ab initio超反应器动力学,这是一种用于快速探索化学反应路径的新型计算方法. 它预测了新的合成路线,并避免了先前方法中出现的碎片化问题.

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