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We have 118 Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

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Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

We have 118 Computational Chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

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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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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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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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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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Novel materials-modelling strategies to guide experimental design and optimisation of high-entropy alloys

The University of Manchester Department of Chemistry
High-entropy alloys (HEAs) are a new class of crystalline materials incorporating five or more components distributed homogenously over atomic sites. Read more
 Supervisors: Dr J Skelton, Dr D Lewis
 31 July 2024  PhD Research Project  Self-Funded PhD Students Only
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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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Functional Materials Discovery Using Artificial Intelligence

University of Strathclyde Department of Chemistry
A fully funded PhD studentship (3 years) in computational chemistry (materials discovery) is open at the University of Strathclyde commencing October 2024. . Read more
 Supervisor: Dr T Nematiaram
 31 May 2024  PhD Research Project  Funded PhD Project (UK Students Only)
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(University of Manchester - University of Tokyo Dual Award) Diversifying Antitumor Drugs through the Integration of Synthetic Biology and Chemo-enzymatic Approaches

The University of Manchester Department of Chemistry
Ecteinascidin 743 (ET-743, Trabectedin) is a marine-derived natural organic compound approved for the treatment of soft tissue sarcomas. Read more
 Supervisors: Prof E Takano, Prof H Oguri
 29 April 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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(University of Manchester - University of Tokyo Dual Award) Light- and Pressure-Controllable Magnets

The University of Manchester Department of Chemistry
This project tackles the complex interplay between light, pressure and magnetism, which lies at the heart of modern materials science, through the exploration of light- and pressure-responsive molecular magnets. Read more
 Supervisors: Dr J Skelton, Prof S Ohkoshi
 29 April 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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Theory and simulation of the ferro-electric nematic phase

The University of Manchester Department of Chemical Engineering
Liquid crystals turn up everywhere. They are the main constituent of displays, they are used in television screens and many health care products are liquid crystalline. Read more
 Supervisor: Prof A Masters
 Year round applications  PhD Research Project  Competition 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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Computational simulation of nanomedicine for coronary microvascular disease

Coventry University Centre for Intelligent Healthcare
This is a four year collaborative studentship which requires the candidate to spend two full years based at Coventry University (UK) and two years based at A*STAR Research Institute (Singapore). Read more
 Supervisor: Dr H Liu
 25 April 2024  PhD Research Project  Funded PhD Project (Students Worldwide)
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