computational chemistry PhD Projects, Programmes & Scholarships

We have 145 computational chemistry PhD Projects, Programmes & Scholarships

Discovery of inorganic cathode materials and/or solid electrolytes for next generation battery technology

This project focuses on the discovery of next generation battery materials through experimental design and compositional exploration. Read more

Supervisors: Prof M Rosseinsky, Dr R Chen, Dr L Daniels, Prof L Hardwick

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

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Quantum Algorithms for Computational Fluid Dynamics

The University of Manchester

Department of Mechanical and Aerospace Engineering

Understanding and predicting fluid flow is essential to the design of aircraft, wind turbines and medical devices, as well as for modelling natural phenomena such as weather and ocean currents. Read more

Supervisors: Dr P Brearley, Dr A De Rosis, Prof A Revell

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

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Developing light-coupled NMR spectroscopy methods for studies of photosensitive systems in solution

The University of Manchester

Department of Chemistry

The University of Manchester invites applications for an exciting PhD opportunity at the intersection of photochemistry, photocatalysis, and nuclear magnetic resonance (NMR) spectroscopy. Read more

Supervisors: Dr A Golovanov, Prof I Larrosa

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

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Design and engineering of peptides and proteins to create artificial metalloenzymes

Cardiff University

Cardiff School of Chemistry

The Rhys lab is an exciting new lab looking to recruit new students to design and engineer peptides and proteins for new applications (rhyslab.com). Read more

Supervisor: Dr G Rhys

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

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Novel multi-ion therapeutics in mineral formation for oral health

University of Leeds

Faculty of Medicine and Health

A full PhD scholarship is available for an interdisciplinary project in the field of biomaterials. This is a BBSRC-funded scholarship, in partnership with industry, and is open to UK applicants. Read more

Supervisors: Prof M Al-Jawad, Dr H Chappell, Dr M Al-Mosawi

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

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PhD Project: Synthesis and application of meta-stable chemicals in novel tandem reactions

Imperial College London

Department of Chemical Engineering

This project will investigate the atom-efficient functionalisation of key renewable feedstocks, which have been identified by the industrial partner BASF to be of potential commercial significance. Read more

Supervisors: Dr C Tighe, Prof K Hellgardt

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

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Advancing Untargeted Metabolomics through a Probabilistic and Context-Aware Annotation Pipeline

University of Liverpool

Institute of Systems, Molecular and Integrative Biology

This project aims to develop a revolutionary AI-powered, "context-aware" pipeline to automate metabolite annotation in untargeted metabolomics data. Read more

Supervisors: Dr F Del Carratore, Prof WB Dunn, Prof A Jones

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

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PhD in Chemistry: Synthesis of dimethylnaphthalenes by alkylation of toluene with biobased alcohols over solid acid catalysts

Cardiff University

Cardiff School of Chemistry

This PhD project targets the synthesis of dimethylnaphthalenes by the 1-step alkylation of toluene with biobased diols. We will investigate different acid catalysts and will adjust the acid strength by post-synthesis protocols. Read more

Supervisor: Prof M Pera-Titus

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

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Computer-aided development of next generation medicines beyond Lipinski space

University of Strathclyde

Department of Pure and Applied Chemistry

Applications are invited for a fully-funded 3.5 year PhD studentship to work in the group of Professor David Palmer at the University of Strathclyde (in… Read more

Supervisor: Dr D Palmer

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

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Design of MRI contrast agents based on designed metallo coiled coils

University of Birmingham

School of Chemistry

This PhD project will develop a new class of MRI contrast agents. MRI is an essential tool for medical diagnosis. Contrast agents play a crucial role in improving the images obtained, and hence patient outcomes. Read more

Supervisor: Prof A Peacock

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

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Revealing the correlation between physiology and physical chemistry of microcalcification in connective tissue using AI supported tissue characterization.

University of York

School of Physics, Engineering and Technology

Research Group: Healthcare Engineering

A fundamental component of human body is connective tissue which serves various structural and supportive functions including skin integrity, abdominal wall enforcement and bone formation. Read more

Supervisors: Dr M Chauhan, Dr R Kroger

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

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(SATURN CDT) AI-Assisted Optimisation of Soluble-Boron-Free Small Modular Nuclear Fission Reactor Cores

The University of Manchester

Department of Mechanical and Aerospace Engineering

Saturn_Nuclear_CDT. UoM_Nuclear. Abundant clean energy for all relies on advanced computational design. Small modular pressurised water reactors that avoid soluble boron can simplify coolant chemistry and reduce environmental impact. Read more

Supervisors: Dr M Bai, Dr AP Peakman, Prof T Abram

15 July 2026 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Accessing New Chemistries: Tuning Reactivity Of Chemical Processes Using Ionic Liquids And Deep Eutectic Solvents (Ref: CG-AC-2524)

Loughborough University

Department of Chemical Engineering

Ionic solvents are known to alter the outcomes of chemical processes by influencing their mechanism. Because of the wide variety of different ions that might make up an ionic solvent, there is enormous scope for tuning these processes. Read more

Supervisor: Prof A Croft

3 August 2026 PhD Research Project Self-Funded PhD Students Only

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(SATURN CDT) Prediction and Mitigation of Flow-Induced Vibration in Nuclear Thermowell Instrumentation for Current and Next-Generation Reactors

University of Liverpool

Department of Mechanical and Aerospace Engineering

Saturn_Nuclear_CDT. UoM_Nuclear. The Challenge. Temperature measurement is not glamorous — until it fails. In a nuclear power plant, a thermowell is the slender protective sheath that keeps a temperature sensor alive inside a pipe carrying coolant at 350°C, 150 bar, and flow velocities exceeding 10 m/s. Read more

Supervisors: Dr S Fichera, Prof R Poole, Dr S Timme

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

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Fully Funded Phosphazene Stabilised Ylids as Ligands for Aluminium Catalysis

University of Greenwich

School of Science

Replacing precious metal catalysts with less toxic, earth abundant metals is needed to meet environmental and sustainability targets, but ligands which give good performance with precious metals are often unsuited to controlling base metal reactivity. Read more

Supervisors: Dr E Clark, Dr X Cambeiro

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

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We have 145 computational chemistry PhD Projects, Programmes & Scholarships

computational chemistry PhD Projects, Programmes & Scholarships

We have 145 computational chemistry PhD Projects, Programmes & Scholarships

Discovery of inorganic cathode materials and/or solid electrolytes for next generation battery technology

Quantum Algorithms for Computational Fluid Dynamics

Developing light-coupled NMR spectroscopy methods for studies of photosensitive systems in solution

Design and engineering of peptides and proteins to create artificial metalloenzymes

Novel multi-ion therapeutics in mineral formation for oral health

PhD Project: Synthesis and application of meta-stable chemicals in novel tandem reactions

Advancing Untargeted Metabolomics through a Probabilistic and Context-Aware Annotation Pipeline

PhD in Chemistry: Synthesis of dimethylnaphthalenes by alkylation of toluene with biobased alcohols over solid acid catalysts

Computer-aided development of next generation medicines beyond Lipinski space

Design of MRI contrast agents based on designed metallo coiled coils

Revealing the correlation between physiology and physical chemistry of microcalcification in connective tissue using AI supported tissue characterization.

(SATURN CDT) AI-Assisted Optimisation of Soluble-Boron-Free Small Modular Nuclear Fission Reactor Cores

Accessing New Chemistries: Tuning Reactivity Of Chemical Processes Using Ionic Liquids And Deep Eutectic Solvents (Ref: CG-AC-2524)

(SATURN CDT) Prediction and Mitigation of Flow-Induced Vibration in Nuclear Thermowell Instrumentation for Current and Next-Generation Reactors

Fully Funded Phosphazene Stabilised Ylids as Ligands for Aluminium Catalysis

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