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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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing
2020
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| Online Access: | https://hdl.handle.net/1721.1/125004 |