Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Keywords

Saddle point, Tangent, Saddle, Tangent space, Path (computing)

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• Ligand Binding Pathway Elucidation for Cryptophane Host-Guest Complexes.J. Mark Boggs, Lisa Beard, William R. Waldrop — 2013
• Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase.善之 久冨 — 2012
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• Bimetallic core-based cuboctahedral core-shell nanoclusters for the formation of hydrogen peroxide (2e- reduction) over water (4e- reduction): role of core metals.前田樹海, 小西恵美子 — 2017

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