Predicting solvent effects on the structure of porous organic molecules†
Abstract
A computational approach for the prediction of the open, metastable, conformations of porous organic molecules in the presence of solvent is developed.
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* Corresponding authors
a
Department of Chemistry, Imperial College London, South Kensington, London, UK
E-mail:
k.jelfs@imperial.ac.uk
Web: http://www.twitter.com/JelfsCompChem
Tel: +44 (0)20759 43438
b Atomistic Simulation Centre, Department of Physics and Astronomy, Queen's University Belfast, University Road, Belfast, UK
A computational approach for the prediction of the open, metastable, conformations of porous organic molecules in the presence of solvent is developed.
V. Santolini, G. A. Tribello and K. E. Jelfs, Chem. Commun., 2015, 51, 15542 DOI: 10.1039/C5CC05344G
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