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Idil Ismail

PhD Title: Automatic Prediction and Characterisation of Complex Chemical Reactions

PhD Supervisor: Scott Habershon

In July 2018 I graduated from the University of Salford with a First Class BSc (Hons) degree in Biochemistry, for which I was then awarded the John Pryde Prize for Best Final Year Performance for the Degree of BSc (Hons) Biochemistry. My final year undergraduate project involved investigating the Aggregation of Terpenes in Water and Aqueous Ethanol Solutions and was conducted under the supervision of Dr Anna Akinshina.

In October 2018 I moved to the University of Warwick to pursue a masters degree (MSc by Research) in Chemistry, working under the supervision of Prof. Scott Habershon within the Theoretical and Computational Chemistry group. My project focused on developing automated, multi-step chemical reaction discovery methods using stochastic graph-driven methods to uncover previously unknown chemical intermediates and mechanisms, with applications to heterogeneous catalytic systems.

I am now a PhD student within the HetSys CDT programme, supervised by Prof. Scott Habershon. My current research interests are focused on developing machine learning models to aid in accelerating the prediction and characterisation of complex chemical reactions.

Relevant Publications

[1] I. Ismail, H. B.V.A. Stuttaford. Fowler, C. Ochan. Ashok, C. Robertson & S. Habershon, Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search, J. Phys. Chem. A, 2019, 123 (15), pp 3407–3417 DOI: 10.1021/acs.jpca.9b01014

[2] C. Robertson, I. Ismail & S. Habershon, Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms, ChemSystemsChem, 2019, DOI: 10.1002/syst.201900047