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We have 32 Computational Chemistry (chemical sciences) PhD Projects, Programmes & Scholarships

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Computational Chemistry (chemical sciences) PhD Projects, Programmes & Scholarships

We have 32 Computational Chemistry (chemical sciences) PhD Projects, Programmes & Scholarships

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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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PhD Studentship: Polyoxoniobates for Catalysis in Green Chemical Processes

Newcastle University School of Natural and Environmental Sciences
Award summary . 100% fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). The studentship includes attendance at international conferences and annual placements at Mitsubishi Chemical UK, Wilton. . Read more
 Supervisor: Dr R.J. Errington
 8 May 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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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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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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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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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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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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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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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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High-throughput first-principle simulations of charge transport in organic semiconductors

University of Liverpool Department of Mathematical Sciences
This project focuses on application of first-principle, fully quantum simulation methods such as Hybrid Monte-Carlo to study charge transport in a vast class of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials). Read more
 Supervisors: Dr P Buividovich, Prof A Troisi
 30 June 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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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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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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