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We have 145 computational chemistry PhD Projects, Programmes & Scholarships

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computational chemistry PhD Projects, Programmes & Scholarships

We have 145 computational chemistry PhD Projects, Programmes & Scholarships

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One-dimensional Graphene Nanoribbons and Two-dimensional Covalent Organic Frameworks for Quantum Technologies

The University of Manchester
Department of Chemistry
Quantum technologies are poised to transform computing, communication, and sensing. At the heart of these advances lie novel quantum materials with precisely tailored properties. Read more
 Supervisor: Dr A Keerthi
 Year round applications  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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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)
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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
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Development of chemical tools and bioactive compounds to explore the importance of enzyme activity in cancer diseases

University of Bradford
Faculty of Life Sciences
Diversity-oriented synthesis (DOS) is a modern chemical methodology, which aims to synthesise small molecules that cover new chemical space with the possibility of finding unexplored biological targets or pathways that may be important for disease progression. Read more
 Supervisors: Prof K Pors, Dr V Jha, Dr Muhammad Wahajuddin
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Generative AI for Designing Molecules with Tailored Properties

University of Strathclyde
Department of Computer and Information Sciences
This project leverages advanced Generative AI (Gen-AI) models to accelerate the discovery of novel molecules with tailored physical properties. Read more
 Supervisors: Dr Y Moshfeghi, Dr T Nematiaram
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Deconstructing biofilms

University of York
York Biomedical Research Institute
Lead supervisor. Dr Agnes Noy. Co-supervisors. Dr Martin Fascione and Prof Gavin Thomas. The student will be registered with the Department of Physics, Engineering and Technology. Read more
 Supervisors: Dr AN Noy, Dr M A Fascione, Prof G Thomas
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Looping DNA for Nanotechnology and Biomedicine Using Computer Simulations

University of York
School of Physics, Engineering and Technology
DNA is often depicted as a perfect double helix, yet inside living cells it is constantly bent, twisted, and supercoiled to perform essential genetic functions. Read more
 Supervisor: Dr AN Noy
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Join a graduate school at the interface of biology and computation: IMPRS-BAC in Berlin

Max Planck Institute for Molecular Genetics
IMPRS for Biology and Computation
We are looking for outstanding graduates from all over the world – whether you have a degree in biology, biochemistry, bioinformatics, computer science or mathematics, as long as you have a passion for working at the interface between molecular life sciences and computational sciences, this may be the place for you. Read more
 Funded PhD Programme (Students Worldwide)  Max Planck Research Programme
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AI-Driven Structure Prediction 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
 Year round applications  PhD Research Project  Funded PhD Project (Students Worldwide)
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Accelerating Consumer Goods Formulation with Advanced Mesoscale Simulations

Durham University
Department of Chemistry
The challenge. The efficacy of consumer products, from hair conditioners to laundry detergents, is determined by their underlying molecular architecture. Read more
 Supervisor: Prof M Wilson
 30 June 2026  PhD Research Project  Funded PhD Project (UK Students Only)
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Indoor plant effects on aerosol behaviour and exposure in residential environments

University of Bristol
School of Chemistry
Applications are invited for a 4 year PhD studentship starting in Autumn 2026 as part of the EPSRC CDT in Aerosol Science. Project description. Read more
 Supervisors: Prof P Kumar, Prof CP Pfrang, Dr T Blanusa, Mr B. M. McCallan
 Year round applications  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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Single molecule science: new experimental approaches to measuring the charge, size and 3D conformation of single biomolecules in solution

University of Oxford
Department of Chemistry
Prof. Madhavi Krishnan's group is looking for bright, highly motivated and committed students for PhD research in the broad area of single molecule biophysics and nanoscience. Read more
 Supervisor: Prof M Krishnan
 Year round applications  PhD Research Project  Funded PhD Project (UK Students Only)
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PhD Studentship in Artificial Intelligence for Phenotypic Virtual Screening

Imperial College London
Department of Bioengineering
Predictive models built with artificial intelligence (AI) are increasingly used to identify molecules with the potential to become effective therapies for cancer and other diseases. Read more
 Supervisor: Dr . Ballester
 10 July 2026  PhD Research Project  Funded PhD Project (Students Worldwide)
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Molecular Mechanisms of Insect Olfaction Toward Sesquiterpenoid Stereoisomers

Macquarie University
Faculty of Science and Engineering
How do insects distinguish between mirror-image molecules, and why can a subtle change in stereochemistry transform a strong attractant into a compound that elicits no response? This PhD project explores the molecular mechanisms that drive insect recognition of sesquiterpenoid stereoisomers, a class of compounds commonly involved in true bug pheromone communication. Read more
 Supervisor: Dr SJP Park
 25 July 2026  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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PhD position in the Cluster of Excellence “BlueMat Water-Driven Materials” – Research Area B

Deutsches Elektronen Synchrotron DESY
PhD Opportunities
For our location in Hamburg we are seeking. PhD position in the Cluster of Excellence “BlueMat Water-Driven Materials” – Research Area B. Read more
 Supervisor: Dr NP Prisle
 30 June 2026  PhD Research Project  Funded PhD Project (Students Worldwide)
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