computational chemistry PhD Projects, Programmes & Scholarships

We have 191 computational chemistry PhD Projects, Programmes & Scholarships

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

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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Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team. Chris-Kriton Skylaris (80%) Jeremy Frey (20%). Project Description. The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. Read more

Supervisor: Prof C K Skylaris

31 August 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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New Drugs for Brain Tumours: Prodrugs of Diazopropyne

University of Bradford Faculty of Life Sciences

Research Group: Medicines Development and Pharmaceutical Sciences

The propargyl group, introduced to temozolomide-like drugs for brain tumours by our colleagues in Nottingham, shows considerable pre-clinical promise and… Read more

Supervisors: Dr R Wheelhouse, Dr S Shnyder

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

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Microbiology of Hip Arthroplasty Cements

University of Bradford Faculty of Life Sciences

Research Group: Centre for Skin Sciences

Replacement hip and knee arthroplasties are common surgeries, with 31,000 hip and 90,000 knee replacements performed in England in 2020-21. Read more

Supervisors: Dr A Scimone, Dr T Swift

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

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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

Supervisors: Dr I Tikhonova, Dr B Plouffe

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

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Photocatalysis for Energy Applications

University of Sheffield Department of Chemical & Biological Engineering

The energy production has become a growing concern in recent times with over 80% of the global energy consumption relying on the use of fossil fuels. Read more

Supervisors: Dr S Vernuccio, Dr N Martsinovich

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

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Sustainable Catalysis

University of Sheffield Department of Chemical & Biological Engineering

The transition toward an environmental friendly economy based on the use of renewable energy and alternative raw materials replacing fossil resources is one of the main scientific challenges of our time. Read more

Supervisor: Dr S Vernuccio

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

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Computational Mechanics of Fracture on Advanced Composite Aerospace Structures

University of Sheffield Department of Mechanical Engineering

Over the last decade there has been a significant increase in the use of composite laminates in the aerospace industry in a drive to reduce weight and as a result to reduce emissions. Read more

Supervisor: Dr J L Curiel Sosa

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

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Programming Colloidal Self-Assembly for Advanced Materials

University of Birmingham School of Chemistry

A PhD place is available with Dr Dwaipayan Chakrabarti in the School of Chemistry at the University of Birmingham on a project themed on designing and developing colloidal advanced materials, using high-performance computing, underpinned by theories of statistical mechanics and wave propagation in periodic structures. Read more

Supervisor: Dr D Chakrabarti

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

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Chemical energy conversion in biology studied using advanced spectroscopic and structural tools

University of Leicester Department of Chemistry

Graduate Teaching Assistantship. This is a Graduate Training Assistantship (GTA), which means that you will be required to do some teaching, particularly lab demonstrating, as part of your training. Read more

Supervisor: Dr P Ash

22 April 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Accelerating computational materials discovery with diverse toolsets for verification and optimisation

University of Liverpool School of Electrical Engineering, Electronics and Computer Science

The discovery of new functional materials to drive technologies for the net zero transition, such as batteries, solar absorbers, rare-earth-free magnets for wind power and a myriad of other unmet needs, is a scientific and societal grand challenge. Read more

Supervisors: Dr A Listsa, Prof RIJ Ibsen-Jensen

31 December 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Digital Routes to Next Generation Solid Oxide Electrolysis Cells

University of Liverpool Department of Chemistry

A key technology in the drive towards net-zero emissions is the production of green hydrogen by electrolysis powered by renewable energy. Read more

Supervisors: Prof M J Rosseinsky, Dr B Peng

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Property-driven generative machine learning for tailored materials design

University of Warwick Department of Chemistry

A fully funded 4-year PhD project in property-driven generative machine learning for tailored materials design is available with a flexible 2023-2024 start date. Read more

Supervisor: Dr R J Maurer

17 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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IMPRESSION+GAMES - A Generative Machine Learning System to Elucidate Chemical Structures

University of Bristol Chemistry

Applications are invited for a studentship starting, ideally, on 16 September 2024, to be supervised by Professor Craig Butts (University of Bristol). Read more

Supervisor: Prof C Butts

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

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Pushing the scale boundaries for degradation simulations of industrially relevant materials

University of Southampton Chemistry

Supervisory Team: Chris-Kriton Skylaris. Project description. The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. Read more

Supervisor: Prof C K Skylaris

1 August 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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We have 191 computational chemistry PhD Projects, Programmes & Scholarships

computational chemistry PhD Projects, Programmes & Scholarships

We have 191 computational chemistry PhD Projects, Programmes & Scholarships

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