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Thesis

Crystallization properties of molecular materials: prediction and rule extraction by machine learning

Abstract:

Crystallization is an increasingly important process in a variety of applications from drug development to single crystal X-ray diffraction structure determination. However, while there is a good deal of research into prediction of molecular crystal structure, the factors that cause a molecule to be crystallizable have so far remained poorly understood.

The aim of this project was to answer the seemingly straightforward question: can we predict how easily a molecule will crystallize...

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Jerome Wicker More by this author

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Role:
Supervisor
Role:
Supervisor
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
Language:
English
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