Principal Investigator
Prof. Michail Stamatakis
Michail is Professor of Computational Inorganic Chemistry at the University of Oxford (Inorganic Chemistry Lab), since September 2023. Prior to joining Oxford he was a member of Academic Staff (Lecturer, Associate Professor, and Professor) at the Department of Chemical Engineering at UCL. He conducted post-doctoral research at the University of Delaware (Newark, DE, USA) under the supervision of Prof. Dionisios G. Vlachos, after obtaining his PhD from Rice University (Houston, TX, USA), where he worked under Prof. Kyriacos Zygourakis and Dr Nikos Mantzaris. Michail also holds a Diploma in Chemical Engineering from the National Technical University of Athens (Greece), where he did his Diploma Thesis research under the advising of Prof. Andreas Boudouvis, as well as Dr Nikos Mantzaris in the context of two short placements to Rice University as a Visiting Scholar.
Full CV (opens pdf in new window) • Oxford Chemistry page • Google Scholar profile.
Post-Doctoral Researchers
Sai Sharath Yadavalli
Sai Sharath completed his Bachelor’s degree in Chemical Engineering from the National Institute of Technology Trichy, India in 2016. He subsequently worked as a Process Engineer at Dr. Reddy’s, a multinational pharmaceutical company, for about a year. In 2017, he got admitted at the University of Manchester to pursue an MSc in Advanced Chemical Engineering. His Master’s thesis involved molecular dynamics simulations to compute the diffusivity of H2S gas in liquid benzene at oil reservoir conditions. He joined the lab in September 2018 and completed his PhD studies in December 2023, after which he joined the lab at Oxford. His work aims at understanding the coking thermodynamics and intrinsic chemistry of methane steam reforming on Ni via kinetic modelling.
Dr Hector Prats Garcia
Hector studied Chemistry at the University of Barcelona (Spain). In 2015 he started his PhD also at University of Barcelona with Prof. Francesc Illas and Prof. Ramón Sayós, and in 2019 he defended his Thesis on “Monte Carlo based methods applied to heterogeneous catalysis and gas separation”. Then, he spent one year (2020-2021) at the Technical University of Denmark working on hydrogen redox reactions under the supervision of Dr Karen Chan in the group of Prof. Jens Nørskov. In March 2021, Hector joined the lab as a Marie Curie Fellow, working on computational screening of transition metal carbides for methane partial oxidation.
Graduate Students
Yuhong Luo
Yuhong completed his undergraduate studies at Hebei University of Technology in 2023, graduating with a first-class honours degree. He then joined the lab as a PhD student in 2024. His work focuses on using density functional theory calculations and kinetic Monte Carlo simulations to guide the synthesis of catalytic materials and to investigate the dynamics of catalytic behaviour and complex reaction pathways.
Jiawei Xu
Jiawei completed his undergraduate studies in Nanjing Normal University, China, 2021. Then he moved to Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, and completed an MSc in Physical Chemistry in 2024. In the same year, he started his D.Phil. under the joint supervision of Prof. John McGrady and Prof. Michail Stamatakis. His current work focuses on understanding reaction processes by utilizing high-accuracy electronic structure methods.
Mingyu (Marvin) Luo
Marvin completed his undergraduate studies at the University of Waterloo, Canada, in 2022. He then moved to Imperial College London, and completed an MSc in Materials Science in 2023. In the same year, he started his D.Phil. under the joint supervision of Prof. Edman Tsang and Prof. Michail Stamatakis. His current work focuses on the catalytic pathways of ammonia decomposition in the bulk of Dion-Jacobson perovskites and electrides, using DFT, molecular dynamic simulations and the quasi-harmonic approximation (QHA) method.
Zeyu Wu
Zeyu completed his undergraduate and master’s studies at University College London in 2022, graduating with a first class honour degree. He then joined the lab as a PhD student in 2022. His work focuses on developing and using predictive modelling approaches (quantum chemistry calculations and kinetic Monte Carlo simulations) to guide the development of catalytic materials and processes that prevent deactivation via poisoning.
Weitian Li
Weitian completed his undergraduate studies at the Beijing University of Chemical Technology, China, in 2019. He subsequently obtained an MSc in Materials for Energy and Environment at University College London in 2020, before joining the lab in the same year as a PhD student. His work focuses on the catalytic pathways of biomass conversion to fuels and chemicals on single atom alloy catalysts, and adopts quantum chemistry and statistical mechanics methods.
Teng Martin Ma
Teng completed his BSc in Chemical Engineering and Technology from Tianjin University, China, in 2015. He subsequently joined Carnegie Mellon University, USA, and obtained an MSc in Chemical Engineering in 2016. After graduating from Carnegie Mellon, he worked at Synfuels China Technology Co. Ltd. in Beijing for 2.5 years, before joining the lab for PhD. His research project aims at elucidating the strong interactions between nanoalloy components and supports, using neural network potentials.