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Idil Ismail

PhD Title: Automatic Prediction and Characterisation of Complex Chemical Reactions

PhD Supervisor: Scott Habershon

Academic Background

2019-Present PhD in Chemistry University of Warwick  
2018-2019 MSc (by research) Chemistry University of Warwick  
2015-2018 BSc Biochemistry University of Salford First Class

Research Interests

I am a PhD student in the HetSys doctoral training program. My current research interests are in developing machine learning models to predict and characterize complex chemical reactions.

Academic Membership

  • Associate Member of the Royal Society of Chemistry (AMRSC)
  • Iota Sigma Pi National Honor Society for Women in Chemistry
  • Member of the Society of Chemical Industry (SCI)


  • Iota Sigma Pi National Honor Society for Women in Chemistry: $500 Travel Award

Conference Presentations

List of Conference Talks and Posters

Relevant Publications

[1] I. Ismail, R. C. Majerus & S. Habershon, Graph-driven reaction discovery: Progress, challenges, and future opportunities, J. Phys. Chem. A, 2022, DOI:

[2] I.Ismail, C.Robertson & S.Habershon, Successes and challenges in using machine learned activation energies in kinetic simulations, J. Chem. Phys, 2022, DOI: *[Editor's Pick]

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

[4] 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:


  • Graduate Teaching Assistant - CH222 Computational Chemistry (Molecular Dynamics)
  • Graduate Teaching Assistant - CH222 Experimental Chemistry
  • Graduate Teaching Assistant - BS349 Science Communication

Outreach & Widening Participation

Idil dot Ismail at warwick dot ac dot uk
Office: Chemistry G Block (G.206)