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

PhD in measuring and mathematical modelling of N-carboxy anhydride copolymerisation kinetics for predictive pharmaceutical formulation design

University of Nottingham

School of Pharmacy

We are looking for candidates for a PhD project at the interface of polymer chemistry, reaction kinetics and mathematical modelling to predict copolymer properties from reaction conditions. Read more

Supervisors: Dr G Mantovani, Prof L Martinez-Pomares

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

PhD in measuring and mathematical modelling of N-carboxy anhydride copolymerisation kinetics for predictive pharmaceutical formulation design

University of Nottingham

School of Pharmacy

We are looking for candidates for a PhD project at the interface of polymer chemistry, reaction kinetics and mathematical modelling to predict copolymer properties from reaction conditions. Read more

Supervisors: Dr M Zelzer, Dr G Mantovani, Dr R Graham

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

Materials Discovery and Physical Crystallography

University of Liverpool

Department of Chemistry

This project focuses on discovery of new functional materials for clean energy applications, through experimental synthesis and structure determination using advanced X‑ray and electron diffraction techniques. Read more

Supervisors: Prof M J Rosseinsky, Dr J Claridge, Dr LD Daniels

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

New Approaches to Investigate Substrate Binding and Reaction Mechanism of CO2-reducing Enzymes

University of Leicester

Department of Chemistry

Second Supervisor. Dr Emma Hesketh, Leicester Institute for Structural and Chemical Biology, University of Leicester. Global warming driven by rising levels of greenhouse gases, especially CO₂, is one of the greatest challenges of our time. Read more

Supervisor: Dr PR Macia

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

Exploration of novel molecular photoswitches

University of St Andrews

School of Chemistry

Research Group: Kilian group

Research activities in Kilian group are centred on the design and synthesis of novel organophosphorus and heavier Group 15 (As, Sb, Bi) organoelement compounds. Read more

Supervisor: Dr P Kilian

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

Unravelling the effects of dynamics on catalysis in porous materials through advanced NMR spectroscopy

The University of Manchester

Department of Chemistry

Research Group: Department of Chemistry, Analytical Methods and Physical Chemistry Theme

More efficient catalytic and separation processes that require less energy and enable the sustainable utilisation of small molecules and chemical feedstocks are essential for achieving net zero and reducing the environmental impact of modern industry. Read more

Supervisors: Prof M Nilsson, Dr D Lee

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

Discovery of new inorganic materials for net zero applications

University of Liverpool

Department of Chemistry

The experimental discovery of new inorganic materials shows us how crystal structure and chemical composition control physical and chemical properties. Read more

Supervisors: Prof M Rosseinsky, Dr L Daniels

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

Computational models for cellular mechanics in biofabrication

University of Bayreuth

Biofabrication, the 3D printing of living cells, is a fascinating new approach to produce living artificial tissue and to overcome the shortage of donor organs in hospitals. Read more

Supervisor: Prof S Gekle

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

Molecular Electrochemistry on Silicon Electrodes

Curtin University

Department of Chemistry

The Group of Surface Chemistry and Electrochemistry at Curtin Chemistry, Perth, invites applications for one PhD position focusing on silicon electrochemistry. Read more

Supervisor: Dr S Ciampi

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

Rational design of heterogeneous catalysts for sustainable applications

University of Southampton

Faculty of Engineering and Physical Sciences

Supervisory Team. Dr Sergio Vernuccio and Prof Chris Skylaris. This project aims to rationally design efficient heterogeneous catalysts for sustainable application, including photocatalytic transformation for hydrogen production and CO₂ reduction. Read more

Supervisor: Dr SV Vernuccio

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

Structure-based design of allosteric modulators for G protein-coupled receptors using molecular modelling and pharmacology experiments

Queen’s University Belfast

School of Pharmacy

Almost all physiological processes are regulated through the activation of G protein-coupled receptors (GPCRs). It has become widely accepted that most GPCRs possess binding sites spatially distinct from their natural ligand binding site (orthosteric site), termed as allosteric sites. Read more

Supervisor: Dr I Tikhonova

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

Designer photoenzymes for selective C-H functionalisations

The University of Manchester

Department of Chemistry

A PhD studentship is available in the groups of Dr Florence Hardy and Prof Anthony Green, University of Manchester, as part of the cross-institutional BioAID Doctoral Training Programme, including world-leading experts from Queen's University Belfast, University of Manchester, University of Edinburgh and University of Bristol. Read more

Supervisors: Prof A Green, Dr F Hardy

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

Pin-ing it down: Understanding the Enigmatic Role of Pin1 in Health and Disease

University of Leicester

Department of Chemistry

Second Supervisor. Dr Gareth Hall, Institute of Structural and Chemical Biology & School of Biological and Biomedical Science, University of Leicester. Read more

Supervisors: Dr RD Doveston, Prof S Macip

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

Next-Generation NMR Methods for Real-World Samples and Mixtures

The University of Manchester

Department of Chemistry

Research Group: Analytical Chemistry

Complex chemical mixtures are everywhere. medicines, foods, catalysts, biological fluids, and the products of chemical reactions. Read more

Supervisors: Prof M Nilsson, Prof GA Morris

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

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