Extension of TEAM Force-Field Database to Ionic Liquids
Volume: 64, Issue: 9, Pages: 3718 - 3730
Published: Apr 18, 2019
Abstract
The TEAM force-field database is extended to cover room-temperature ionic liquids (IL). The training set for parametrization includes 11 cations in five classes, imidazolium, pyridinium, pyrrolidinium, piperidinium, and tetraalkylammonium, and 12 anions, chloride, perchlorate, nitrate, tetrafluoroborate, hexafluorophosphate, thiocyanate, dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethylsulfonyl)imide, triflate, and...
Paper Details
Title
Extension of TEAM Force-Field Database to Ionic Liquids
Published Date
Apr 18, 2019
Volume
64
Issue
9
Pages
3718 - 3730
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