Enhanced climbing image nudged elastic band method with Hessian eigenmode alignment

Accurate determination of the transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both the initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify the minimum energy path between the two and thereby th...

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Principais autores:	Rohit Goswami, Miha Gunde, Hannes Jónsson
格式:	Artigo
語言:	Inglês
出版:	Frontiers Media S.A. 2026-05-01
叢編:	Frontiers in Chemistry
主題:	Bayesian regression high-throughput chemistry hybrid optimization machine learning potentials nudged elastic band potential energy surface
在線閱讀:	https://www.frontiersin.org/articles/10.3389/fchem.2026.1807063/full
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