Postdoc and PhD openings become available on a rolling basis. Informal inquiries via email are welcome.

Start dates and topics are flexible. Topics are in the general areas of:

• Development of nonadiabatic and approximate quantum dynamics methods for condensed phase systems
• Machine learning of electronic structure
• Simulation of ultrafast dynamics at surfaces and light-driven catalysis

Specific current opportunities:

Two PhD opportunities as part of HetSys CDT, soon to be announced

A fully funded 4-year PhD project: "Machine learning of reaction barriers for high-throughput retrosyntetic drug design" as part of the CDT in Modelling of Heterogeneous Systems [HetSys] (October 2025 start)

The drug discovery pipeline involves the screening of many molecules before viable leads are identified. This involves screening for their pharmacological properties, but also for their synthetic viability. Typical drug molecules can contain up to 100 non-hydrogen atoms, which makes the development of cost-effective and efficient synthetic pathways very challenging. Therefore, high-throughput screening of drug-like molecules needs to also consider their synthetic viability. The aim of this project is to develop a deep learning and generative design toolchain to accurately predict chemical reaction barriers that will advance chemical retrosynthetic design workflows.

For more details about the project and the HetSys CDT, see here: https://warwick.ac.uk/fac/sci/hetsys/themes/projects2025/009/

A fully funded 4-year PhD project: "A picture worth a thousand atoms: 2D image to 3D nanostructure mapping by merging simulated and measured data" as part of the CDT in Modelling of Heterogeneous Systems [HetSys] (October 2025 start)

Understanding how local atomic structure and long-range emergent magnetic and electronic properties in defective 2D materials are connected is critical for the development of next generation functional materials. However, modern atomically-resolved imaging techniques only give an integrated snapshot of the structure, without revealing the details of the three-dimensional morphology or the stability: There are many ways to arrange atoms that give essentially the same 2D image.

The project will employ electronic structure calculations of well-characterized 2D materials, simulations of electron microscopy images, and machine learning methods to reconstruct the 3D atomic positions of materials from a 2D microscopy image.

The student will work closely with experts at national spectroscopy and imaging facilities to deliver scientific software applicable to experimental imaging data.

For more details about the project and the HetSys CDT, see here: https://warwick.ac.uk/fac/sci/hetsys/themes/projects2025/015

Group Openings

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

Contact us via Email!