Sampling reactive regions in phase space by following the minimum dynamic path

Understanding mechanistic aspects of reactivity lies at the heart of chemistry. Once the potential energy surface (PES) for a system of interest is known, reactions can be studied by computational means. While the minimum energy path (MEP) between two minima of the PES can give some insight into the...

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Veröffentlicht in:	The Journal of chemical physics 2019-02, Vol.150 (7), p.074107-074107
Hauptverfasser:	Unke, Oliver T., Brickel, Sebastian, Meuwly, Markus
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Molecular dynamics Organic chemistry Photodissociation Physics Potential energy Sampling Sulfuric acid
Online-Zugang:	Volltext
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