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computational science PhD Projects, Programmes & Scholarships

We have 389 computational science PhD Projects, Programmes & Scholarships

Mitigating Synthesisability Loss in 3D Generative Models

University of Liverpool

Department of Chemistry

Can AI design molecules that are both truly novel and actually makeable? This PhD will combine 3D generative modelling, structural informatics, and chemical insight to tackle a central challenge in modern drug discovery, training researchers at the interface of AI, synthesis, and automation. Read more

Supervisors: Dr A Bradley, Dr G Pizzuto, Dr JW Ward

31 August 2026 PhD Research Project Competition Funded PhD Project (Students Worldwide)

Designing Self-Assembly of Discotic Liquid Crystals for Multifunctional Advanced Materials

University of Birmingham

School of Chemistry

A funded PhD studentship is available on a project focused on the photophysical and charge-transport properties, as well as the self-assembly, of discotic liquid crystals for the development of multifunctional advanced materials, using a variety of computational methods. Read more

Supervisor: Dr D Chakrabarti

Year round applications PhD Research Project Competition Funded PhD Project (UK Students Only)

Last chance to apply

Neuron activity waves in brain cortex: reinforcement learning to optimise Brain productivity (Ref: PH/SS-SF1/2026)

Loughborough University

Department of Physics

It is well established that neural activity waves propagate across the cerebral cortex. However, it remains an open question how these waves contribute to brain computation and human intelligence. Read more

Supervisor: Prof S Saveliev

1 July 2026 PhD Research Project Self-Funded PhD Students Only

Last chance to apply

Quantum Machine Learning for Efficient Spike Sorting in Low-Cost Neural Recording Systems

University of Southampton

Faculty of Engineering and Physical Sciences

Supervisory Team. Dr Majid Zamani . This project explores quantum machine learning, specifically quantum kernel methods, to enable efficient spike sorting for resource-constrained neural recording systems. Read more

Supervisor: Dr M Zamani

30 June 2026 PhD Research Project Competition Funded PhD Project (UK Students Only)

Parameterising wakes for oceanographic models

Loughborough University

Offshore Wind CDT

This PhD scholarship is offered by the EPSRC CDT in Offshore Wind Energy Sustainability and Resilience; a partnership between the Universities of Durham, Hull, Loughborough and Sheffield. Read more

Supervisors: Dr C Lloyd, Prof R Dorrell, Dr M Bastankhah, Dr M De Dominicis

Year round applications PhD Research Project Funded PhD Project (Students Worldwide)

Crystal growth and neutron scattering of functional materials

University College London

London Centre for Nanotechnology

PhD Opportunity. Crystal growth and neutron scattering of functional materials. (UCL Crystal Growth Laboratory @ Rutherford Appleton Laboratory, Harwell Campus). Read more

Supervisor: Prof R Perry

Year round applications PhD Research Project Awaiting Funding Decision/Possible External Funding

Generative AI Models for Materials Discovery

University of Liverpool

Department of Chemistry

The discovery of novel inorganic solid-state materials is essential to advance energy storage, catalysis, semiconductors, and quantum technologies. Read more

Supervisors: Prof M J Rosseinsky, Prof R Savani

31 August 2026 PhD Research Project Funded PhD Project (UK Students Only)

PhD studentship in Cocrystals as Probes for the Local Conditions in Resonant Acoustic Mixing

University of Birmingham

School of Chemistry

PhD studentship in Cocrystals as Probes for the Local Conditions in Resonant Acoustic Mixing. Applications are sought for a fully funded PhD studentship position in the School of Chemistry at the University of Birmingham (UoB) in collaboration with the Defence Science and Technology Laboratory (Dstl). Read more

Supervisors: Dr A Michalchuk, Prof T F Friscic

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

Molecular Mechanisms of Transcriptional Regulation in Response to Hormones and the Cellular Microenvironment

University of York

York Biomedical Research Institute

Lead supervisor. Dr Andrew Holding. The student will be registered with the Department of Biology. Read more

Supervisor: Dr A N Holding

Year round applications PhD Research Project Self-Funded PhD Students Only

Allowing autonomous robots to continually learn, generalize, and improve from their experiences

King’s College London

Department of Informatics

To perform autonomously tasks such as object rearrangement, assembly, manipulation, and navigation, robots must be able to plan their actions over long horizons. Read more

Supervisor: Dr KE Elimelech

24 July 2026 PhD Research Project Funded PhD Project (Students Worldwide)

How do we control the shape and time structure of our very short bunches using THz-driven structures?

The University of Manchester

Cockcroft Institute

Particle accelerators are powerful tools that have driven major discoveries in physics, from finding the Higgs boson to developing new materials. Read more

Supervisor: Dr R Appleby

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

From ideal to real: Simulation study of laser-plasma imaging performance for future industrial imaging

The University of Manchester

Cockcroft Institute

Department. Physics and Astronomy. Research Group. Accelerator Physics Group. Institution. University of Manchester. Application deadline. Read more

Supervisor: Dr O Apsimon

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

Responsibility-aware Decision-making and AI Alignment in Multiagent Systems

University of Aberdeen

School of Natural and Computing Sciences

These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Read more

Supervisors: Dr C Mu, Prof N Oren

Year round applications PhD Research Project Self-Funded PhD Students Only

Molecular Quantum Dynamics of Isomerising molecules

University of Aberdeen

School of Natural and Computing Sciences

These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Read more

Supervisors: Dr M Law, Dr P A Henderson

Year round applications PhD Research Project Self-Funded PhD Students Only

How can DNA condensate despite its negative charge? Implications in genome regulation, antibiotic resistance and gene therapy

University of York

School of Physics, Engineering and Technology

Research Group: Physics of Life

DNA molecules, being highly negatively charged, naturally repel each other. However, in the presence of multivalent ions or specific proteins, they can overcome this repulsion and condense into compact structures. Read more

Supervisor: Dr AN Noy

Year round applications PhD Research Project Self-Funded PhD Students Only

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