Computational Chemistry PhD Projects, Programmes & Scholarships

We have 116 Computational Chemistry PhD Projects, Programmes & Scholarships

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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Molecular Simulations and Data-driven Modelling for Polymer Nanocomposite Membranes

University of Edinburgh School of Engineering

The urgent need to mitigate climate change has led to increased focus on sustainable energy solutions. This includes the development of mixed matrix membranes (MMMs) for gas separation in net-zero applications. Read more

Supervisor: Dr ER Ricci

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

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EPSRC Doctoral Training Partnership 2024/25: Chemistry

University of Leeds Faculty of Engineering and Physical Sciences

Research Group: School of Chemistry

Becoming an innovator in the School of Chemistry at the University of Leeds!. For 2024/25 entry, we are offering you the opportunity to join our thriving community of leading researchers within the School of Chemistry. Read more

Supervisor: Ms L Moyles

Open Day(s) 29 April 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Accelerating energy landscape exploration through optimisation, approximation and parallelisation

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

Many heuristic methods (random walks, probabilistic selection, genetic algorithms) for energy landscape exploration in Crystal Structure Prediction (CSP) [1] are very important material discovery tools [2]. Read more

Supervisor: Prof I Potapov

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

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Deploying safer robot chemists in real laboratory environments

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

Robotic chemists [1] are a totally new and disruptive development in human-centric labs, and these systems are already beginning to carry out complex experiments that require skills beyond sample transportation (e.g., sample weighing [2] and scraping samples from vials [3]. Read more

Supervisor: Dr G Pizzuto

30 June 2024 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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Designing the properties of renewable plastics

University of Strathclyde Department of Chemical and Process Engineering

The world relies on the availability of cheap and plentiful plastics, which can have a wide range of functionalities and applications. Read more

Supervisors: Dr P Mulheran, Dr K Johnston

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

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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 control of nanoparticle structuring and self-organisation

University of Strathclyde Department of Chemical and Process Engineering

Nature forms many materials which possess intricate structures on length scales from nanometres to many microns, which are important in applications ranging from biological systems to porous materials for energy storage. Read more

Supervisor: Dr L Lue

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

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Digital discovery of new photocatalysts for photoredox catalysis (EPSRC CDT PhD studentship in collaboration with AstraZeneca)

University of Liverpool Department of Chemistry

Photoredox catalysis has come to the forefront in organic synthesis as a powerful strategy for the activation of small molecules [1]. Read more

Supervisors: Dr JW Ward, Prof A Troisi

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

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Development of bespoke algorithms for autonomous optimisation in flow

University of Liverpool Department of Chemistry

A key challenge in materials science is how to efficiently and sustainably arrive at the optimal conditions for material production. Read more

Supervisor: Dr A Slater

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

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Computationally driving automated functional materials discovery for net zero technologies with machine reasoning and decision-making

University of Liverpool Department of Chemistry

This project, suited to a student with a Computer Science or Mathematics background, will formally define the nature and consequences of the decisions that need to be made in the automated workflow and identify both the optimal combination of existing methods and tools to accelerate discovery and the gaps in capability that currently exist. Read more

Supervisors: Prof RIJ Ibsen-Jensen, Prof M J Rosseinsky

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

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Automated experimental functional materials discovery for net zero technologies

University of Liverpool Department of Chemistry

The discovery of materials that will drive technologies for the net zero transition, such as batteries, solar absorbers, rare-earth-free magnets for wind power and myriad other unmet needs, is a scientific and societal grand challenge that requires experimental realisation of materials in the laboratory. Read more

Supervisor: Prof M J Rosseinsky

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

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Non-Metal Organic Frameworks for proton and ion conduction

University of Liverpool Department of Chemistry

We have recently developed a novel class of porous materials, non-metal organic frameworks [1], that display remarkable proton and ion conduction properties. Read more

Supervisors: Prof A I Cooper, Dr LJ Hardwick

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

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Explaining structure-property relations in the materials space

University of Liverpool Department of Chemistry

This project aims to explain important materials properties from geometric invariants of crystal structures. Read more

Supervisors: Dr V Kurlin, Prof A I Cooper

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

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We have 116 Computational Chemistry PhD Projects, Programmes & Scholarships

Computational Chemistry PhD Projects, Programmes & Scholarships

We have 116 Computational Chemistry PhD Projects, Programmes & Scholarships

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