CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution-Reference-Cited by-同舟云学术

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

Published:2023 Issue:26 Volume:14 Page:7192-7207
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Spackman Peter R.¹^ORCID,Walisinghe Alvin J.¹²^ORCID,Anderson Michael W.¹²,Gale Julian D.¹^ORCID

Affiliation:

1. Curtin Institute for Computation, School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, Western Australia 6845, Australia

2. Centre for Nanoporous Materials, Department of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, UK

Abstract

We present a new protocol for the prediction of free energies that determine the growth rates of sites in molecular crystals for subsequent use in Monte Carlo simulations using tools such as CrystalGrower.

Funder

Australian Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06761G

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