On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method

On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method

A method to compute solubilities for molecular systems using atomistic simulations, based on an extension of the Einstein crystal method, has recently been presented [Li et al., J. Chem. Phys. 146, 214110 (2017)]. This methodology is particularly appealing to compute solubilities in cases of practic...

书目详细资料
Main Authors:	Gobbo, Gianpaolo, Ciccotti, Giovanni, Trout, Bernhardt L.
其他作者:	Massachusetts Institute of Technology. Department of Chemical Engineering
格式:	文件
语言:	English
出版:	AIP Publishing 2020
在线阅读:	https://hdl.handle.net/1721.1/125004

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