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

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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... Click to show full abstract

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...

Keywords: open modular; growth; modular protocol; crystalclear open; protocol; protocol predicting

Journal Title: Chemical Science
Year Published: 2023

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