Nudged-elastic band used to find reaction coordinates based on the free energy

Transition paths characterize chemical reaction mechanisms. In this paper, we present a new method to find mean reaction paths based on the free energy. A nudged elastic band (NEB) is optimized using gradients and Hessians of the free energy, which are obtained from umbrella integration. The transit...

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Veröffentlicht in:	The Journal of chemical physics 2014-02, Vol.140 (7), p.074109-074109
Hauptverfasser:	Bohner, Matthias U, Zeman, Johannes, Smiatek, Jens, Arnold, Axel, Kästner, Johannes
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine Algorithms Cartesian coordinates Chemical reactions Dipeptides - chemistry Energy methods Free energy Molecular dynamics Molecular Dynamics Simulation Organic chemistry Physics Reaction mechanisms Thermodynamics
Online-Zugang:	Volltext
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