Computational Chemistry (learning) PhD Projects, Programmes & Scholarships

We have 33 Computational Chemistry (learning) PhD Projects, Programmes & Scholarships

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

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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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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Machine Learning and Molecular Modelling in Mass Spectrometry

University of Leeds Faculty of Biological Sciences

This PhD project will harness the power of computational modelling and machine learning (A.I.) to analyse data obtained by mass spectrometry experiments and predict structural characteristics of biomolecules and their interactions. Read more

Supervisors: Prof F. Sobott, Dr A Kalli, Dr H Wang

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

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Mathematical Machine Learning for Molecular Modeling

University of Birmingham School of Mathematics

Project description. This PhD project aims to develop Machine Learning methods for Molecular Modeling with a particular focus on aspects relevant to dynamics preserving coarse-graining strategies. Read more

Supervisor: Dr M Sachs

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

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Deep-learning for semantic-based information extraction from natural language

Anglia Ruskin University ARU School of Computing and Information Science

Research Group: Computing, Informatics and Applications Research Group

Research Group. Computing, Informatics and Applications Research Group. Proposed supervisory team. Dr Arooj Fatima. Dr Cristina Luca. Read more

Supervisors: Dr A Fatima, Dr C Luca

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

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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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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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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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Using Natural Language Processing and molecular simulations to build polymer databases

The University of Manchester Department of Chemistry

A fully funded PhD position in multiscale modelling of polymer composites is available in the group of Professor Carbone at the University of Manchester from October 2024. Read more

Supervisor: Dr P Carbone

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

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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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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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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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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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Understanding Nonlinear Dynamics of Associative Polymers for Healthcare and Sustainable Applications: Computer Simulations and Mathematical Modelling

University of Reading Department of Mathematics and Statistics

Introduction. Associative polymers are macromolecules containing associative groups, also called stickers, that undergo reversible association to physically cross link the polymers into transient networks. Read more

Supervisors: Dr Z Wang, Dr A Lukyanov

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

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