Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface

DOI10.1007/3-540-31618-3_5zbMATH Open1207.82029OpenAlexW2212775801MaRDI QIDQ5484134FDOQ5484134

Authors: D. J. Wales, Joanne M. Carr, Tim James 

Publication date: 24 August 2006

Published in: New Algorithms for Macromolecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/3-540-31618-3_5

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zbMATH Keywords

rare eventsbasin-hoppingglobal optimisationenergy landscapesdiscrete path sampling

Mathematics Subject Classification ID

Cited In (3)

• Potential energy surface exploration with equilibrial paths. I: Theory
• Potential energy surface exploration with equilibrial paths. II: Application
• Creating desired potentials by embedding small inhomogeneities

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