Computational Chemistry (nature) PhD Projects, Programmes & Scholarships

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

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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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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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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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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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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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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Computational Screening of Supercapacitors

Heriot-Watt University School of Engineering & Physical Sciences

In order to be self-sufficient with relatively constant energy output, renewable energy sources, such as solar and wind, require that energy be stored during periods of high energy production so that it can be available during periods of low or zero energy production. Read more

Supervisor: Prof PT Cummings

Year round applications PhD Research Project Funded PhD Project (Students Worldwide)

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Design and engineering of peptides and proteins to create artificial metalloenzymes

Cardiff University Cardiff School of Chemistry

The Rhys lab is an exciting new lab looking to recruit new students to design and engineer peptides and proteins for new applications (rhyslab.com). Read more

Supervisor: Dr G Rhys

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

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The development of new antiviral agents targeting HIV-1

Newcastle University Faculty of Medical Sciences Graduate School

Even before the current global COVID-19 pandemic, the threat posed to human health by viruses was extensive and although significant progress in targeting some viruses (e.g., HIV-1 and hepatitis C) has been made, challenges remain. Read more

Supervisors: Dr M Ashton, Dr A Iannetti

Year round applications PhD Research Project Self-Funded PhD 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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Programming Colloidal Self-Assembly for Advanced Materials

University of Birmingham School of Chemistry

A PhD place is available with Dr Dwaipayan Chakrabarti in the School of Chemistry at the University of Birmingham on a project themed on designing and developing colloidal advanced materials, using high-performance computing, underpinned by theories of statistical mechanics and wave propagation in periodic structures. Read more

Supervisor: Dr D Chakrabarti

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Design and Evolution of Enzymes with New Catalytic Functions

The University of Manchester Department of Chemistry

A fully funded studentship is available, based at the Manchester Institute of Biotechnology under the supervision of Prof Anthony Green. Read more

Supervisor: Prof A Green

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Building Enzymes with New Catalytic Functions & Design and Evolution of Enzymes with New Catalytic Functions

The University of Manchester Department of Chemistry

A fully funded studentship is available, based at the Manchester Institute of Biotechnology under the supervision of Prof Anthony Green. Read more

Supervisor: Prof A Green

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Atomistic insight into the interactions of small molecules with PuO2 surfaces

The University of Manchester Department of Chemistry

The safe long-term storage of spent nuclear fuel is of paramount importance. Crucial to this is understanding the interactions between absorbed gases and water with the surfaces of PuO. Read more

Supervisors: Dr J Skelton, Prof N Kaltsoyannis, Dr J Flitcroft

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

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Computational modelling of the human blood-brain barrier to tackle multidrug resistance and neurodegenerative disorders (molecular dynamics/deep generative learning/AI)

University of Portsmouth School of Pharmacy and Biomedical Sciences

By 2050 the number of people living with neurodegenerative disorders are set to double. Alzheimer’s disease in particular is set to become a public health emergency. Read more

Supervisor: Prof C Jorgensen

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

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

Computational Chemistry (nature) PhD Projects, Programmes & Scholarships

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

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