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We have 15 Computational Chemistry (prediction) PhD Projects, Programmes & Scholarships

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Computational Chemistry (prediction) PhD Projects, Programmes & Scholarships

We have 15 Computational Chemistry (prediction) PhD Projects, Programmes & Scholarships

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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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(MRC DTP CASE) Prediction of substrate binding geometry and strength in promiscuous enzymes: computational chemistry applicable to the design of pharmaceuticals and agrochemicals

The University of Manchester Faculty of Biology, Medicine and Health
We are often taught about the power of enzymes to select particular substrates from the biological milieu and of their ability to perform highly selective reactions on those substrates. Read more
 Supervisors: Dr A Leach, Dr S De Visser, Dr C Trujillo
 13 May 2024  PhD Research Project  Competition Funded PhD Project (UK 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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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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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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The Universities for Nottingham and the Centre for Sustainable Chemistry - PhD Scholarships available

Nottingham Trent University
We invite suitably qualified and highly motivated applicants from STEM disciplines to apply for a series of multidisciplinary PhD scholarships hosted by the University of Nottingham and Nottingham Trent University. Read more
 Funded PhD Programme (Students Worldwide)  4 Year PhD Programme
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The Universities for Nottingham and the Centre for Sustainable Chemistry - PhD Scholarships available

University of Nottingham
We invite suitably qualified and highly motivated applicants from STEM disciplines to apply for a series of multidisciplinary PhD scholarships hosted by the University of Nottingham and Nottingham Trent University. Read more
 Funded PhD Programme (Students Worldwide)  4 Year PhD Programme
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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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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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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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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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New Methods for modelling cofactor-dependent enzyme structure and function

The University of Manchester Department of Chemistry
Enzymes are Nature’s catalysts and many used cofactors and/or coenzymes to catalyse their reactions. While AI and homology methods now often allow the useful prediction of protein structure from amino acid sequence, this can be more challenging when the protein/enzyme contain cofactors. Read more
 Supervisor: Prof S Hay
 27 October 2024  PhD Research Project  Competition Funded PhD Project (Students Worldwide)
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Rational Control of Crystal Morphology

University of Bradford Faculty of Life Sciences
  Research Group: Chemistry and Biosciences
The external shape of crystalline particles (called morphology) is of paramount importance in a wide range of applications, in particular pharmaceuticals and pigments. Read more
 Supervisor: Dr C Seaton
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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Antimatter Chemistry: computational studies of matter-antimatter interactions

Aberdeen University School of Natural and Computing Sciences
These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Read more
 Supervisors: Dr M Law, Dr W T A Harrison
 Year round applications  PhD Research Project  Self-Funded PhD Students Only
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