Predictions of Physicochemical Properties of Ionic Liquids with DFT

Predictions of Physicochemical Properties of Ionic Liquids with DFT

Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniqu...

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Bibliographic Details
Main Authors: Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivaništšev, Isabel Lage-Estebanez, José M. García de la Vega
Format: Article
Language:English
Published: MDPI AG 2016-07-01
Series:Computation
Subjects:
DFT
ionic liquids
high-throughput computation
electrochemical window
partial charge transfer
activation energy
viscosity
Online Access:http://www.mdpi.com/2079-3197/4/3/25

Internet

http://www.mdpi.com/2079-3197/4/3/25

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