Aarhus Universitets segl

Zeyuan Tang

I am a PhD student under InterCat at Aarhus University working on theoretical studies of structure and reactivity in interstellar reactions.


I got my Bachelor and Master degrees in applied chemistry in China. My studies were based on computational methods like density functional theory (DFT). During my Master study, I had used DFT calculations to study many heterogonous catalysis processes like O2 activation on transition metal surfaces and propane dehydrogenation on metal oxides. After that, I joined the group of Bjørk Hammer as a PhD student at July 2018, funded under the EUROPAH project. It was a project related with interstellar polycyclic aromatic hydrocarbons (PAHs). My role was to investigate vibration, fragmentation of PAHs in the gas phase. For example, I combined molecular dynamics and machine learning potentials to calculate accurate anharmonic infrared spectra of PAHs. In addition, I had applied molecule dynamics and tight binding methods to simulate fragmentation process at picoseconds scale. The obtained results not only matched well with experimental H and C losses, but also provided fruitful intermediate structure information.


Continuing my PhD study at InterCat, I am working on the dimerization of PAHs on graphene using machine learning enhanced structure search algorithm, and possibly more complex PAHs growth on carbonaceous dust grain in the future. Meanwhile, I am improving the accuracy of machine learning potentials and looking forward to applying our structure search algorithm to molecular or cluster formation under interstellar conditions.

PhD student


1520-624 Ny Munkegade 120

DK-8000 Aarhus C