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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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Wedi'i Gadw mewn:
Prif Awduron: Rohit Goswami, Miha Gunde, Hannes Jónsson
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Frontiers Media S.A. 2026-05-01
Cyfres:Frontiers in Chemistry
Pynciau:
Bayesian regression
high-throughput chemistry
hybrid optimization
machine learning potentials
nudged elastic band
potential energy surface
Mynediad Ar-lein:https://www.frontiersin.org/articles/10.3389/fchem.2026.1807063/full
Tagiau: Ychwanegu Tag
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