Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions
It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation. In this work, we present a detailed evaluation of the widely used fixed-charge regime, i.e., the combination of scaled RESP charges and GAFF derivative...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-12-01
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| Series: | Journal of Ionic Liquids |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772422022000271 |