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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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Computational Modelling of Advanced Functional Materials (Ref: CM/FP-SF1/2026)

Loughborough University
Department of Chemistry
Molecular materials have the promise of revolutionising electronics by providing low-cost and sustainable alternatives to silicon-based devices. Read more
 Supervisor: Dr F Plasser
 30 April 2027  PhD Research Project  Self-Funded PhD Students Only
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PhD Studentship in Model Development to Predict the Effects of Particle Size and Morphology on Energetic Material Sensitivity

University of Birmingham
School of Chemistry
Applications are sought for a fully funded PhD studentship position in the School of Chemistry at the University of Birmingham (UoB) in collaboration with AWE Nuclear Security Technologies. Read more
 Supervisor: Dr A Michalchuk
 Year round applications  PhD Research Project  Funded PhD Project (UK Students Only)
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PhD in Chemistry: Theory and Algorithms for ML Integrated Multiscale Electronic Structure

Cardiff University
Cardiff School of Chemistry
This PhD project will advance next‑generation multiscale electronic structure methods by integrating machine‑learning models with hierarchical QM/QM techniques. Read more
 Supervisor: Dr A Logsdail
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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PhD position available in Experimental and Computational Organic Materials Discovery

Imperial College London
Department of Chemistry
A PhD position as part of a Royal Society Faraday Discovery Fellowship is available for an October 2026 start date. Read more
 Supervisor: Prof KJ Jelfs
 30 June 2026  PhD Research Project  Funded PhD Project (UK Students Only)
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Design, synthesis and evaluation of novel polysialyltransferase inhibitors as anti- metastatic agents

University of Bradford
Faculty of Life Sciences
  Research Group: Institute of Cancer Therapeutics
Polysialic acid plays an essential role in neuronal development, but by adulthood is absent from the human body. Its biosynthesis is regulated by two polysialyltransferases (polySTs). Read more
 Supervisors: Prof R Falconer, Dr S Shnyder
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Advanced Modelling of Waste Immobilisation Materials for Long‑Term Nuclear Waste Storage (Ref: CM/KJ-SF1/2026)

Loughborough University
Department of Chemistry
Reprocessing spent nuclear fuel generates waste that contains long‑lived radioactive isotopes capable of remaining hazardous for thousands of years. Read more
 Supervisor: Dr K Jolley
 1 April 2027  PhD Research Project  Self-Funded PhD Students Only
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Chalcogen Bonding: Elucidating Fundamental Origins and Advancing Innovations in Supramolecular Chemistry and Catalysis

University of Warwick
Department of Chemistry
Research Summary. We are advancing a range of projects focused on chalcogen bonding across synthetic, catalytic, analytical, and computational chemistry. Read more
 Supervisor: Dr M Greenhalgh
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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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
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Access-Controlled Oxidation: Understanding the role of structure in protein damage (Ref: CG-AC-2526)

Loughborough University
Department of Chemical Engineering
Protein oxidation is a major marker of protein damage in aging and disease processes, and can occur through a number of routes. One poorly understood contributing element is how protein structure, including local structure, controls the outcomes of oxidation events in the body. Read more
 Supervisors: Prof A Croft, Prof MJ Davies
 3 August 2026  PhD Research Project  Self-Funded PhD Students Only
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Beyond normal - Proteins in Alien Environments (Ref: CG-AC-2525)

Loughborough University
Department of Chemical Engineering
What would happen if the liquid enabling life were not water, but a class of molecules with a similar melting range known as 'ionic liquids'? Ionic liquids are, simply, liquids made of ions usually defined as having melting temperatures below 100C, for which there are millions of possible options. Read more
 Supervisor: Prof A Croft
 3 August 2026  PhD Research Project  Self-Funded PhD Students Only
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PhD Studentship in Generative AI for Structure-Based De Novo Drug Design

Imperial College London
Department of Bioengineering
De novo drug design seeks to generate novel drug-like molecules computationally, rather than identifying candidates from pre-existing chemical libraries. Read more
 Supervisor: Dr . Ballester
 3 July 2026  PhD Research Project  Funded PhD Project (Students Worldwide)
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Antimicrobial gels for biomedical applications (Ref: CG-AC-2523)

Loughborough University
Department of Chemical Engineering
Infection is one of the most serious complications following tissue injury and there is a vital need for novel treatments to improve patient outcomes. Read more
 Supervisors: Prof A Croft, Dr A Elbourne
 3 August 2026  PhD Research Project  Self-Funded PhD Students Only
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BioDyes - expanding the scope of renewed and renewable textiles (Ref: CG-AC-2522)

Loughborough University
Department of Chemical Engineering
Enzymatic modification of textiles enables novel dying processes, alongside new dyerecycling possibilities. This project is a collaboration between Chemical Engineering, Materials, and the School for Creative Arts and Design, the latter of whom have developed novel enzyme-based dye processes. Read more
 Supervisors: Prof A Croft, Dr C Prajapati
 3 August 2026  PhD Research Project  Self-Funded PhD Students Only
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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)
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Programming Colloidal Self-Assembly for Multifunctional Advanced Materials

University of Birmingham
School of Chemistry
About the Project. A funded PhD studentship is available for home students in the School of Chemistry at the University of Birmingham on a project themed on the design and self-assembly of multifunctional advanced materials, using a variety of computational methods and data-driven approaches. Read more
 Supervisor: Dr D Chakrabarti
 Year round applications  PhD Research Project  Competition Funded PhD Project (UK Students Only)
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