Proximal distributions from angular correlations: a measure of the onset of coarse-graining

In this work we examine and extend the theory of proximal radial distribution functions for molecules in solution. We point out two formal extensions, the first of which generalizes the proximal distribution function hierarchy approach to the complete, angularly dependent molecular pair distribution...

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Veröffentlicht in:	The Journal of chemical physics 2013-12, Vol.139 (21), p.214111-214111
Hauptverfasser:	Dyer, Kippi M, Pettitt, B Montgomery
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine Alanine - chemistry Algorithms Amino acids Convergence Correlation analysis Distribution functions Granulation Models, Chemical Oligopeptides - chemistry Radial distribution Solvents Theoretical Methods and Algorithms Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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