Skip to main content Skip to navigation

EPSRC CDT in Modelling of Heterogeneous Systems - HetSys

Idil Ismail

PhD Title: Accelerating Chemical Reaction Discovery Using Graph-driven Searches and Machine Learning Strategies

PhD Supervisor: Scott Habershon

Academic Background

2019-2023 PhD in Modelling of Heterogeneous Systems 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 characterise complex chemical reactions.

Conference Presentations

List of Conference Talks and Posters

Relevant Publications

[1] I. Ismail, S. Chaudhuri, D. Morgan, C. D. Woodgate, Z. Fakhoury, J. M. Targett, C. Pilgrim & C. Maino, Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science, 2023, DOI: https://doi.org/10.1140/epjp/s13360-023-04732-5 *[Editor's Highlight]

[2] I. Ismail, R. C. Majerus & S. Habershon, Graph-driven reaction discovery: Progress, challenges, and future opportunities, J. Phys. Chem. A, 2022, DOI: https://doi.org/10.1021/acs.jpca.2c06408

[3] I.Ismail, C.Robertson & S.Habershon, Successes and challenges in using machine learned activation energies in kinetic simulations, J. Chem. Phys, 2022, DOI: https://doi.org/10.1063/5.0096027 *[Editor's Pick]

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

[5] 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: https://doi.org/10.1021/acs.jpca.9b01014

Teaching

  • Graduate Teaching Assistant - CH222 Computational Chemistry
  • Graduate Teaching Assistant - CH222 Experimental Chemistry
  • Graduate Teaching Assistant - BS349 Science Communication

Outreach & Engagement

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