Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents
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Title
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 17, Issue 3, Pages 1606-1617
Publisher
American Chemical Society (ACS)
Online
2021-02-09
DOI
10.1021/acs.jctc.0c01002
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Note: Only part of the references are listed.- Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/ethylene Glycol from Ab Initio Molecular Dynamics
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- (2018) Ewelina Bolimowska et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2017) Agílio A. H. Pádua JOURNAL OF CHEMICAL PHYSICS
- Thermal, Physical, and Electrochemical Properties of Li[N(SO2F)2]-[1-Ethyl-3-methylimidazolium][N(SO2F)2] Ionic Liquid Electrolytes for Li Secondary Batteries Operated at Room and Intermediate Temperatures
- (2017) Kazuhiko Matsumoto et al. Journal of Physical Chemistry C
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