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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing,
2020-05-05T14:33:56Z.
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| Subjects: | |
| Online Access: | Get fulltext |