CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution
We present a new protocol for the prediction of free energies that determine the growth of sites in molecular crystals for subsequent use in Monte Carlo simulations using tools such as CrystalGrower [Hill et al., Chemical Science, 2021, 12, 1126-1146]. Key features of the proposed approach are that...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Language: | English |
| Published: |
2023
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| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/94789 |