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Computational Chemistry (computational engineering) PhD Projects, Programmes & Scholarships

We have 40 Computational Chemistry (computational engineering) PhD Projects, Programmes & Scholarships

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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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AI-directed discovery of self-assembled peptide-peptoid acoustics materials

University of Strathclyde Department of Pure and Applied Chemistry
Overview. Read more
 Supervisors: Dr K.H.A Lau, Prof T Tuttle
 Year round applications  PhD Research Project  Funded PhD Project (UK Students Only)
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Machine learning analysis of large-scale crystal structure prediction

University of Southampton Chemistry
Supervisory Team:  Prof. Graeme Day. Project description. A fully funded 3.5-year PhD studentship is available in the area of computational materials discovery, as part of a prestigious international Synergy grant funded by the European Research Council. Read more
 Supervisor: Prof G Day
 31 August 2024  PhD Research Project  Competition Funded PhD Project (UK Students Only)
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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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Accurate and Efficient Modelling of X-ray Spectra for the Nuclear Fuel Cycle

The University of Manchester Department of Chemistry
Leading nations are transitioning to renewable energy and reducing carbon emissions with a major focus on increasing resource efficiency and sustainability. Read more
 Supervisors: Dr M Oakley, Dr M Baker
 26 April 2024  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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Modelling exsolution: materials design for sustainable energy

University of Strathclyde Department of Chemical and Process Engineering
One of the primary challenges for the global community is the supply of plentiful and affordable energy, moving the world away from dependence on fossil fuels by providing green alternatives. Read more
 Supervisors: Dr P Mulheran, Dr D Neagu
 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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Computation-driven Design of Functional Materials

University of North Carolina at Charlotte Department of Mechanical Engineering and Engineering Science
The urgent demand for new technologies has greatly exceeded the capabilities of current materials research. In the past decades, computational modelling has been playing an increasingly important role in accelerating materials discovery and innovation. Read more
 Supervisor: Prof Q Zhu
 Year round applications  PhD Research Project  Funded PhD Project (Students Worldwide)
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Predicting drug solubility in different solvents using molecular simulation and machine learning

University of Strathclyde Department of Chemical and Process Engineering
Predicting the solubility of complex drug-like molecules is crucial at several stages of the drug discovery and manufacture. In particular, solvent selection has been highlighted as a crucial step in process design and optimisation [1]. Read more
 Supervisors: Dr M Jorge, Prof C Price
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Computational exploration of substrates and interfaces for thin film solar cells

University of Liverpool Department of Chemistry
To address the challenge of net-zero carbon a diverse energy generation landscape is required of which photovoltaics (PV) is a major constituent. Read more
 Supervisors: Dr M Dyer, Dr T Manning
 31 May 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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Rational design of photo/electrocatalysts towards Green Nitrogen Fixation and Ammonia Production

The University of Manchester Department of Chemical Engineering
In an era marked by the urgent need for sustainable solutions, this project stands at the forefront of innovation in catalysis, focusing on the rational design of photo/electrocatalysts for nitrogen fixation and ammonia production. Read more
 Supervisors: Dr S Xu, Prof C Hardacre, Prof R Catlow
 Year round applications  PhD Research Project  Funded PhD Project (Students Worldwide)
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Rational design of photo/electrocatalysts towards Green Nitrogen Fixation and Ammonia Production

The University of Manchester Department of Chemical Engineering
In an era marked by the urgent need for sustainable solutions, this project stands at the forefront of innovation in catalysis, focusing on the rational design of photo/electrocatalysts for nitrogen fixation and ammonia production. Read more
 Supervisors: Dr S Xu, Prof C Hardacre
 Year round applications  PhD Research Project  Funded PhD Project (Students Worldwide)
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Predictive molecular models of high-performance elastomers in demanding environments

University of Liverpool Department of Chemistry
High-performance elastomers enable some of the most sophisticated modern technology. They are designed to operate in the often-punishing environments such as those encountered in aerospace industries. Read more
 Supervisor: Prof R Boulatov
 30 June 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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EPSRC Centre for Doctoral Training in Aerosol Science

University of Bristol EPSRC Centre for Doctoral Training in Aerosol Science
Fully-funded 4-year PhD studentships are available as part of the EPSRC Centre for Doctoral training in Aerosol Science. Read more
 Funded PhD Programme (European/UK Students Only)  EPSRC Centre for Doctoral Training
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Elucidating molecular transport mechanisms through atomistic simulations

University of Edinburgh School of Engineering
Membrane-based processes for water treatment, such as reverse osmosis (RO), hold promise in tackling water scarcity locally and globally. Read more
 Supervisors: Dr S Romero-Vargas Castrillon, Dr R Pillai
 6 December 2024  PhD Research Project  Self-Funded PhD Students Only
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