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PhD Opening for autumn 2021 start date

Project Title: Simulating Surface Spectroscopy of Single Atom Magnets and Catalysts


Functional materials for catalysis and magnetooptical applications often contain precious materials, the scarcity of which is a strong motivation for maximizing the efficiency of their use. Single atoms can act as catalysts (Single atom catalysts, SACs) or single atom magnets (SAMs) when stabilized on well-defined substrates. SAC/SAM materials are often studied with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy, but the rich structure and overlapping features make these spectra hard to disentangle. This project will develop new simulation methodology to predict such complex spectroscopic signatures and, in collaboration with experimental partners, novel SAM and SAC materials will be characterized.

The position is fully funded for 4 years as part of the EPSRC-funded HetSyS CDT.

Potential candidates should contact Reinhard Maurer. More information can be found on the HetSys CDT webpage.

2-year Postdoc position available now!

We are looking for a postdoctoral researcher to join a UKRI-funded project on the “First-principles simulation of nonadiabatic chemical dynamics at metal surfaces”. In this role, you will work on a curiosity-driven project towards developing novel mixed quantum-classical molecular dynamics simulation methods for the purpose of simulating light- and electron-driven reaction dynamics in photocatalysis and gas-surface dynamics. The project will provide you with space and resources for your personal career and profile development, combining method development, application to real-world problems, and collaboration with experimental groups. Your project will complement ongoing work by postdoctoral researchers and PhD students in the group working towards common goals.

For informal inquiries, please email Dr. Reinhard Maurer at

Your Profile: You might have a background in theoretical chemistry or theoretical condensed matter physics or in a similar field. You love working on hard problems that live at the boundary of theoretical method and computational software development. You enjoy working in a team where you contribute your expertise and skillset to deliver an ambitious research vision and where you can contribute to the training of PhD and Master’s students. You are excited about opportunities to communicate with international collaborators across disciplinary and cultural boundaries.

Who we are: In the Maurer group at Warwick (, we aim to develop computational simulation methodology to study quantum phenomena at surfaces with applications ranging from plasmonic catalysis to nanotechnology and electrochemistry. Our goal is to combine electronic structure theory, molecular and quantum dynamics methodology and machine learning methods to achieve an accurate yet computationally feasible description of complex phenomena at solid/gas and solid/liquid interfaces. The currently 17 members of the group come from diverse backgrounds in chemistry, mathematics, and physics and foster a collaborative and supportive work environment. The group is one of six computational chemistry groups and part of an interdepartmental computational materials research community spanning the Chemistry, Physics, and Engineering departments. We welcome flexible working arrangements including part-time and remote working.

Group Openings

Applications from students interested in research at the Master's, PhD and PostDoc level are always welcome.

Contact us via Email!