CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution

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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...

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Bibliographic Details
Main Authors:	Spackman, Peter, Walisinghe, A.J., Anderson, M.W., Gale, Julian
Format:	Journal Article
Language:	English
Published:	2023
Online Access:	http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/94789

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