2022

Ismail, Idil, Chantreau Majerus, Raphael and Habershon, Scott (2022) Graph-driven reaction discovery : progress, challenges, and future opportunities. The Journal of Physical Chemistry A, 126 (40). pp. 7051-7069. doi:10.1021/acs.jpca.2c06408

Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Data for Successes and challenges in using machine-learned activation energies in kinetic simulations. [Dataset]

Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Successes and challenges in using machine-learned activation energies in kinetic simulations. The Journal of Chemical Physics, 57 (1). 014109. doi:10.1063/5.0096027

2020

Robertson, Christopher, Ismail, Idil and Habershon, Scott (2020) Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms. [Dataset]

2019

Robertson, Christopher, Ismail, Idil and Habershon, Scott (2019) Traversing dense networks of elementary chemical reactions to predict minimum‐energy reaction mechanisms. ChemSystemsChem, 2 (4). e1900047. doi:10.1002/syst.201900047

Ismail, Idil, Stuttaford-Fowler, Holly B. V. A., Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Automatic proposal of multistep reaction mechanisms using a graph-driven search. The Journal of Physical Chemistry A, 123 (15). pp. 3407-3417. doi:10.1021/acs.jpca.9b01014

Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search. [Dataset]