Fast marching method for calculating reactive trajectories for chemical reactions

DOI10.1007/s10910-006-9060-6zbMath1110.92065OpenAlexW2168834591WikidataQ58191418 ScholiaQ58191418MaRDI QIDQ882590

Paul W. Ayers, Bijoy K. Dey, Stuart Bothwell

Publication date: 24 May 2007

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-006-9060-6

zbMATH Keywords

Hamilton-Jacobi equationreaction pathprinciple of least actionfast-marching method

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Dynamical systems in biology (37N25)

Related Items (2)

Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method ⋮ Newton trajectories for finding stationary points on molecular potential energy surfaces

Uses Software

• QSHEP3D

Cites Work

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• Handbook of stochastic methods for physics, chemistry and the natural sciences
• A direct approach to conformational dynamics based on hybrid Monte Carlo
• Multivariate interpolation of large sets of scattered data
• Smooth interpolation of large sets of scattered data
• Fast Marching Methods
• A fast marching level set method for monotonically advancing fronts.
• The Art of Molecular Dynamics Simulation

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