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...
Main Authors: | Karl Karu, Anton Ruzanov, Heigo Ers, Vladislav Ivaništšev, Isabel Lage-Estebanez, José M. García de la Vega |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2016-07-01
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Series: | Computation |
Subjects: | |
Online Access: | http://www.mdpi.com/2079-3197/4/3/25 |
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