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Control and prediction of the organic solid state: a challenge to theory and experiment

Price, SL; (2018) Control and prediction of the organic solid state: a challenge to theory and experiment. Proceedings of the Royal Society A: Mathematical Physical and Engineering Sciences , 474 (2217) , Article 20180351. 10.1098/rspa.2018.0351. Green open access

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Abstract

The ability of theoretical chemists to quantitatively model the weak forces between organic molecules is being exploited to predict their crystal structures and estimate their physical properties. Evolving crystal structure prediction methods are increasingly being used to aid the design of organic functional materials and provide information about thermodynamically plausible polymorphs of speciality organic materials to aid, for example, pharmaceutical development. However, the increasingly sophisticated experimental studies for detecting the range of organic solid-state behaviours provide many challenges for improving quantitative theories that form the basis for the computer modelling. It is challenging to calculate the relative thermodynamic stability of different organic crystal structures, let alone understand the kinetic effects that determine which polymorphs can be observed and are practically important. However, collaborations between experiment and theory are reaching the stage of devising experiments to target the first crystallization of new polymorphs or create novel organic molecular materials.

Type: Article
Title: Control and prediction of the organic solid state: a challenge to theory and experiment
Open access status: An open access version is available from UCL Discovery
DOI: 10.1098/rspa.2018.0351
Publisher version: https://doi.org/10.1098/rspa.2018.0351
Language: English
Additional information: © 2018 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.
Keywords: organic crystal structures, polymorphism, theoretical prediction, pharmaceutical development
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10059488
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