Computational Chemistry PhD Projects, Programmes & Scholarships

New methods for modelling radionuclide binding proteins

The University of Manchester Department of Chemistry

The management of radioactively contaminated land and water is a multi-billion pound, 100+ year grand challenge that requires innovation to minimise costs. Read more

Supervisors: Prof S Hay, Dr L Natrajan

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

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High-throughput characterization and engineering of nucleotide synthases for production of nucleoside analogues

The University of Manchester Department of Chemistry

Nucleotides are the building blocks of life, modulating diverse processes from protein production to cell signalling. It is therefore unsurprising that synthetic nucleoside analogues have been developed as therapeutics for the treatment of a wide range of diseases including cancers and viral infections. Read more

Supervisors: Dr S Lovelock, Dr C Markin

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

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Targeting the mechanism of small GTPase splice variant RAC1B using ligand design

The University of Manchester Faculty of Biology, Medicine and Health

RAC1 is a small GTPase protein that functions as a key signalling node downstream of various microenvironmental signalling pathways. Read more

Supervisors: Dr RB Bryce, Dr S Butterworth, Dr T Jowitt, Dr A Ucar

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

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Liquid hydrogen fuelling process simulation – paving the way for digital twinning hydrogen safety

Aberdeen University School of Engineering

The quest for sustainable energy solutions has increasingly spotlighted hydrogen as a key player in transitioning to a greener future. Read more

Supervisors: Dr H Tan, Dr Y Zhang, Mr O Quake, Dr Y Sevcenco

27 April 2024 PhD Research Project Funded PhD Project (UK Students Only)

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Defining the state-of-the-art in X-ray and electron spectroscopies for discerning the characteristic electronic structure of actinide materials

The University of Manchester Department of Chemistry

An EPSRC centre for doctorial training sponsored PhD studentship is available to undertake research in the field of actinide X-ray and electron spectroscopy in a collaborative project between AWE and two research groups at the University of Manchester. Read more

Supervisors: Dr M Baker, Dr R Harrison

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

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Atomistic insight into the interactions of small molecules with PuO2 surfaces

The University of Manchester Department of Chemistry

The safe long-term storage of spent nuclear fuel is of paramount importance. Crucial to this is understanding the interactions between absorbed gases and water with the surfaces of PuO. Read more

Supervisors: Dr J Skelton, Prof N Kaltsoyannis, Dr J Flitcroft

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

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Computational modelling of the human blood-brain barrier to tackle multidrug resistance and neurodegenerative disorders (molecular dynamics/deep generative learning/AI)

University of Portsmouth School of Pharmacy and Biomedical Sciences

By 2050 the number of people living with neurodegenerative disorders are set to double. Alzheimer’s disease in particular is set to become a public health emergency. Read more

Supervisor: Prof C Jorgensen

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

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CDT-QTE: Quantum Spin Dynamics and How to Make it Faster

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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CDT-QTE: Magnetic Resonance Spectroscopy & Imaging at the Quantum Mechanical Performance Limit

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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CDT-QTE: Quantum control of magnetic processes

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Prof Ilya Kuprov, Dr Marina Carravetta. Project description: This project is part of the EPSRC Centre for Doctoral Training in Quantum Technology Engineering at the University of Southampton. Read more

Supervisor: Dr I Kuprov

31 August 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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PhD Studentship in Understanding non-equilibrium dynamics using Quantum dynamics

Newcastle University School of Natural and Environmental Sciences

Award summary . 100% of home fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). . Read more

Supervisor: Prof T J Penfold

25 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Uncertainty quantification for machine learning models of chemical reactivity

University of Nottingham School of Chemistry

In this PhD project, we will develop and implement approaches for estimating the uncertainty in AI predictions of chemical reactivity, to help strengthen the interaction between human chemists and machine learning algorithms and to assess when AI predictions are likely to be correct and when, for example, first principles quantum chemical calculations might be helpful. Read more

Supervisors: Prof J D Hirst, Dr S Preston

12 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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Large-scale electrochemical DFT models of a PEM hydrogen fuel cell

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team: Chris-Kriton Skylaris (90%) Andrea Russell (10%). Project description. Proton-exchange Membrane (PEM) hydrogen fuel cells are an emerging technology for environmentally sustainable transport and other carbon-neutral energy applications. Read more

Supervisor: Prof C K Skylaris

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

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Impact of helium from nuclear transmutation and from plasma on tritium trapping in fusion structural and plasma-facing component

University of Birmingham School of Metallurgy & Materials

Background. Future fusion energy concepts such as ITER, DEMO or STEP rely upon deuterium-tritium (D-T) fusion reaction, which holds the promise of generating limitless clean energy. Read more

Supervisor: Prof A B Bhattacharya

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

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Computational Modelling of Organometallic Reactivity and Catalysis

University of St Andrews School of Chemistry

A PhD position is available in the group of Prof. Stuart Macgregor to work on the computational modelling of organometallic reactivity and catalysis. Read more

Supervisor: Prof S Macgregor

26 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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We have 120 Computational Chemistry PhD Projects, Programmes & Scholarships

Computational Chemistry PhD Projects, Programmes & Scholarships

We have 120 Computational Chemistry PhD Projects, Programmes & Scholarships

New methods for modelling radionuclide binding proteins

High-throughput characterization and engineering of nucleotide synthases for production of nucleoside analogues

Targeting the mechanism of small GTPase splice variant RAC1B using ligand design

Liquid hydrogen fuelling process simulation – paving the way for digital twinning hydrogen safety

Defining the state-of-the-art in X-ray and electron spectroscopies for discerning the characteristic electronic structure of actinide materials

Atomistic insight into the interactions of small molecules with PuO2 surfaces

Computational modelling of the human blood-brain barrier to tackle multidrug resistance and neurodegenerative disorders (molecular dynamics/deep generative learning/AI)

CDT-QTE: Quantum Spin Dynamics and How to Make it Faster

CDT-QTE: Magnetic Resonance Spectroscopy & Imaging at the Quantum Mechanical Performance Limit

CDT-QTE: Quantum control of magnetic processes

PhD Studentship in Understanding non-equilibrium dynamics using Quantum dynamics

Uncertainty quantification for machine learning models of chemical reactivity

Large-scale electrochemical DFT models of a PEM hydrogen fuel cell

Impact of helium from nuclear transmutation and from plasma on tritium trapping in fusion structural and plasma-facing component

Computational Modelling of Organometallic Reactivity and Catalysis

We have 120 Computational Chemistry PhD Projects, Programmes & Scholarships

Computational Chemistry PhD Projects, Programmes & Scholarships

We have 120 Computational Chemistry PhD Projects, Programmes & Scholarships

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