A density functional theory based approach for predicting melting points of ionic liquids

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculate me...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017-02, Vol.19 (5), p.4114-4124
Hauptverfasser:	Chen, Lihua, Bryantsev, Vyacheslav S
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Crystal structure Free energy Halides INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Lattices Mathematical models Melting points Solvation
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