Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

Direct numerical simulation of polymeric-fluid flows

University of Strathclyde Department of Chemical and Process Engineering

Polymers and turbulence are two of the most difficult problems in statistical physics. In the past, the study of polymeric liquids was divided in two categories. Read more

Supervisors: Dr D Kivotides, Dr P Grassia

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

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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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In Silico targeting of unstructured extracellular histones: En route to a new horizon of drug discovery to target disordered proteins) – second call for applications

Maastricht University Cardiovascular Research Institute Maastricht (CARIM)

Applications can only be submitted via our website. The specific position for Doctoral Candidate 6 (DC6) in the consortium, which is part of Work Package 2 (WP2), aims. Read more

Supervisor: Dr G Nicolaes

30 April 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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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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(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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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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Accurate and Efficient Modelling of X-ray Spectra for the Nuclear Fuel Cycle

The University of Manchester Department of Chemistry

Leading nations are transitioning to renewable energy and reducing carbon emissions with a major focus on increasing resource efficiency and sustainability. Read more

Supervisors: Dr M Oakley, Dr M Baker

26 April 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Predictive molecular models of high-performance elastomers in demanding environments

University of Liverpool Department of Chemistry

High-performance elastomers enable some of the most sophisticated modern technology. They are designed to operate in the often-punishing environments such as those encountered in aerospace industries. Read more

Supervisor: Prof R Boulatov

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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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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Autonomous Small Scale Stirring Devices to Enable Rapid Medical Diagnosis

University of Sheffield Department of Chemical & Biological Engineering

The reliance of modern healthcare on rapid medical diagnostic devices is very clear. for example lateral flow tests are a key part of the response to Covid-19. Read more

Supervisor: Dr S Ebbens

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

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We have 12 Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

We have 12 Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

Direct numerical simulation of polymeric-fluid flows

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

In Silico targeting of unstructured extracellular histones: En route to a new horizon of drug discovery to target disordered proteins) – second call for applications

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

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

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

Accurate and Efficient Modelling of X-ray Spectra for the Nuclear Fuel Cycle

Predictive molecular models of high-performance elastomers in demanding environments

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

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

New Methods for modelling cofactor-dependent enzyme structure and function

Autonomous Small Scale Stirring Devices to Enable Rapid Medical Diagnosis

We have 12 Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

We have 12 Computational Chemistry (direct) PhD Projects, Programmes & Scholarships

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