Coarse-graining strategy for molecular pair interactions: A reaction coordinate study for two- and three-dimensional systems

We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve the molecules’ symmetries. By tabulating pair interactions in...

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Veröffentlicht in:	The Journal of chemical physics 2017-04, Vol.146 (16), p.164107-164107
Hauptverfasser:	Heinemann, Thomas, Klapp, Sabine H. L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer memory Computer simulation Granulation Liquid crystals Physics
Online-Zugang:	Volltext
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