Group Members

    2017/02: From left to right: Samantha, Sam, Alberto, Julien and Gael.


Julien Engel

    Julien studied Chemistry at RWTH Aachen University (Germany) and graduated with a MSc degree in 2012. In the same year, he started his doctoral studies in the group of Prof. Dr. C. Bolm at the Institute for Organic Chemistry at RWTH Aachen University. He was awarded a PhD (Dr. rer. nat.) in 2017. His research was focused on the computational investigation of organic reactions and the modelling of enzyme-inhibitor interactions with density functional and molecular mechanics methods. During his doctoral studies, he was a member of the DFG international research training group “SeleCa – Selectivity in Chemo- and Biocatalysis” of RWTH Aachen University and Osaka University. In 2014 he received a scholarship from the German Academic Exchange Service (DAAD) to perform a research project at Bergen University (Norway) in the group of Prof. Dr. V. R. Jensen. In 2017, Julien joined the Roldan research group as a post-doctoral researcher. His current research is focused on the nucleation and growth of metal nanoparticles on different supports.  

PhD Students

Samantha Francis

    Samantha graduated with a BSc degree in Chemistry from Cardiff University, during which time a final year computational project, “Overview of hemiacetal formation” was undertaken using VASP. In 2013, qualified teaching status was achieved with Cardiff Metropolitan University and this was followed by 2 years of teaching in a state-run secondary school in Berkshire. Samantha commenced her MSc in Catalysis in 2015 with Cardiff University, during this time a project regarding research for catalytic pathways to propylene glycol from lactic acid was completed. Samantha is now currently embarking on a PhD with the Roldan research group for which the title is “Computational methods for multi-scale catalysis”. The research focuses on using computational methods to study nucleation and growth of metal nanoparticles on various surfaces, followed by a study of agglomeration of metal nanoparticles that deactivate the catalytic surface.  
Samantha Francis

Gael Gobaille-Shaw

    Hosted at Bristol University, Gael is doing a PhD sponsored by the CDT in Catalysis, which is a consortium of Bristol University, Bath University and Cardiff University. While based in Bristol, Gael is regularly at Cardiff University where he carries out computational simulations of his experimental systems, e.g. electrochemical reduction of CO2.  

Cameron Beevers

    Cameron is a dedicated chemist graduated from the University of Wolverhampton. He had multiple projects in collaboration with researchers at the University of Birmingham. Currently being sponsored by the School of Chemistry at Cardiff University, he is undertaking a PhD in the nucleation, growth and coalescence of colloidal nanostructures.  

MChem and other Members

Christian Donohoe

    Currently in his fourth year of Chemistry at Cardiff University, Christian is performing a combined experiment-modelling project. He is testing metal particles for the decomposition of H2-carriers under the supervision of Dr N Dimitratos while simulating the reaction mechanism in our group.  

Jonathan Harding

    Jonathan is carrying out his MChem project combining theory and experiment (Dr C Hammond group) to unravel the resilience of supported metal nanoparticles under reaction conditions.  

Ross Parkes

    Ross is in his final year and he is modelling bimetallic systems where H2-carriers adsorb on.  

Elise Schwartz

    Elise is visiting us for 6 months. Originally from Ecole Centrale de Marseille, her natural curiosity brought her attention to computational chemistry and actually is working with Dr J Engel in the simulation of defective CeO2 decorated with metal nanoclusters.  

Former Members

Samuel Bosley