Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm

The potential energy surface (PES), structures and thermal properties of methanol clusters (MeOH) with n = 8-15 were explored by replica-exchange molecular dynamics (REMD) simulations with an empirical model and refined using density functional theory (DFT) methods. For a given size, local minima st...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017, Vol.19 (1), p.544-556
Hauptverfasser:	Hsu, Po-Jen, Ho, Kun-Lin, Lin, Sheng-Hsien, Kuo, Jer-Lai
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Clustering Clusters Dispersion Methyl alcohol Molecular structure Networks
Online-Zugang:	Volltext
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