Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

Atomistic Simulations of Surface Chemistry underpinning the Atomic-Scale Processing of Materials for AI-driven Nanoelectronics Applications

University of Warwick Department of Chemistry

Project description. Atomic layer deposition (ALD) and atomic layer etching (ALE) are crucial technologies in semiconductor processing, especially as nanoelectronics devices become smaller and more complex. Read more

Supervisor: Dr BK Karasulu

3 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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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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Operando Photoelectrochemical-X-Ray-Spectroscopies-Led Rational Discovery of New Pyrochlore Oxides for Water Electrolysis (DIA24/EE/MPEE/TIWARI)

Northumbria University Faculty of Engineering and Environment

The Scientific Premise. Amid escalating climate changes linked to global warming, the quest to efficiently convert solar energy into chemical fuel has never been more critical. Read more

Supervisor: Dr D Tiwari

7 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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A 4-year PhD studentship on “ Understanding The Property-structure Relationship Through Combined XANES/DFT Structure Simulation”

University College London Department of Chemistry

Supervisors. Prof Gopinathan Sankar (UCL), Prof Furio Cora (UCL) and Huw Marchbank (Johnson Matthey PLC). A 4 year PhD studentship is available in the Department of Chemistry, University College London, which will commence in September 2024. . Read more

Supervisor: Prof G Sankar

3 May 2024 PhD Research Project Funded PhD Project (European/UK Students Only)

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Accelerated Inorganic Materials Discovery Driven by Magnetic Resonance

University of Liverpool Department of Chemistry

This studentship will explore experimental and computational Nuclear Magnetic Resonance (NMR) spectroscopy approaches to probe the fast oxide ion transport (e.g., self-diffusion coefficients, diffusion pathways, dimensionality of motion) of oxide in inorganic materials aimed at establishing design rules for the discovery of next generation fast conductors. Read more

Supervisors: Prof F Blanc, Dr M Dyer

30 April 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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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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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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(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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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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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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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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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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Absorption of gases in nano-confined liquids studied by total neutron scattering

The University of Manchester Department of Chemical Engineering

Advances in gas capture and storage research directly contribute to lowering the impact of industrial chemical processes on climate change and enable the move towards Net Zero goals. Read more

Supervisors: Dr M Falkowska, Dr T Hughes, Prof C Hardacre

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

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PhD in Chemistry: Three-dimensional imaging of nanoparticles in liquid environments

Cardiff University Cardiff School of Chemistry

This project aims to develop new techniques in electron microscopy to characterise the structure of nanoparticles in a variety of liquids. Read more

Supervisor: Dr T Slater

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

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We have 21 Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

We have 21 Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

Atomistic Simulations of Surface Chemistry underpinning the Atomic-Scale Processing of Materials for AI-driven Nanoelectronics Applications

Machine Learning and Molecular Modelling in Mass Spectrometry

Operando Photoelectrochemical-X-Ray-Spectroscopies-Led Rational Discovery of New Pyrochlore Oxides for Water Electrolysis (DIA24/EE/MPEE/TIWARI)

A 4-year PhD studentship on “ Understanding The Property-structure Relationship Through Combined XANES/DFT Structure Simulation”

Accelerated Inorganic Materials Discovery Driven by Magnetic Resonance

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

Rational design of photo/electrocatalysts towards Green Nitrogen Fixation and Ammonia Production

Rational design of photo/electrocatalysts towards Green Nitrogen Fixation and Ammonia Production

(University of Manchester - University of Tokyo Dual Award) Light- and Pressure-Controllable Magnets

Computational simulation of nanomedicine for coronary microvascular disease

Targeting the mechanism of small GTPase splice variant RAC1B using ligand design

AI-directed discovery of self-assembled peptide-peptoid acoustics materials

Automated experimental functional materials discovery for net zero technologies

Absorption of gases in nano-confined liquids studied by total neutron scattering

PhD in Chemistry: Three-dimensional imaging of nanoparticles in liquid environments

We have 21 Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

We have 21 Computational Chemistry (data analysis) PhD Projects, Programmes & Scholarships

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