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: | , , , , , |
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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 |