Computational Chemistry (complex) PhD Projects, Programmes & Scholarships

We have 28 Computational Chemistry (complex) PhD Projects, Programmes & Scholarships

Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

University of Southampton Faculty of Engineering and Physical Sciences

Supervisory Team. Chris-Kriton Skylaris (80%) Jeremy Frey (20%). Project Description. The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. Read more

Supervisor: Prof C K Skylaris

31 August 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Understanding structure and dynamics at complex liquid-solid interfaces

Durham University Department of Chemistry

A basic aim in chemistry is to understand and control the structure of materials at the atomic scale. We now have many tools at our disposal to characterise and manipulate atomic structure under "clean" conditions e.g., under vacuum. Read more

Supervisors: Dr MA Miller, Dr S Cox

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

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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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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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Design and control of nanoparticle structuring and self-organisation

University of Strathclyde Department of Chemical and Process Engineering

Nature forms many materials which possess intricate structures on length scales from nanometres to many microns, which are important in applications ranging from biological systems to porous materials for energy storage. Read more

Supervisor: Dr L Lue

Year round applications PhD Research Project Self-Funded PhD 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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Antimatter Chemistry: computational studies of matter-antimatter interactions

Aberdeen University School of Natural and Computing Sciences

These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Read more

Supervisors: Dr M Law, Dr W T A Harrison

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

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Predicting drug solubility in different solvents using molecular simulation and machine learning

University of Strathclyde Department of Chemical and Process Engineering

Predicting the solubility of complex drug-like molecules is crucial at several stages of the drug discovery and manufacture. In particular, solvent selection has been highlighted as a crucial step in process design and optimisation [1]. Read more

Supervisors: Dr M Jorge, Prof C Price

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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(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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Simulating Dynamic Battery Interfaces: In Search of Next Generation Lithium Batteries

University of Liverpool School of Engineering

Improving battery technologies is essential to power the next generation of electric vehicles, and for future energy storage systems that will facilitate the transition to net-zero. Read more

Supervisors: Dr AF Finney, Prof LH Hardwick

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

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High-throughput characterization and engineering of nucleotide synthases for production of nucleoside analogues

The University of Manchester Department of Chemistry

Nucleotides are the building blocks of life, modulating diverse processes from protein production to cell signalling. It is therefore unsurprising that synthetic nucleoside analogues have been developed as therapeutics for the treatment of a wide range of diseases including cancers and viral infections. Read more

Supervisors: Dr S Lovelock, Dr C Markin

31 May 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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Polymeric materials in extreme environments: An exploration of polymer network structure in high-performance epoxy-amine thermosets for use in marine environments (Ref:RDFC24/HLS/APP/UNTHANK)

Northumbria University Faculty of Health and Life Sciences

This fully funded PhD studentship will explore the fundamental material, molecular and network-forming properties that deliver optimal performance in epoxy-amine thermoset polymer coatings. Read more

Supervisors: Prof M Unthank, Dr M Sims

29 April 2024 PhD Research Project Funded PhD Project (UK Students Only)

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Digital Routes to Next Generation Solid Oxide Electrolysis Cells

University of Liverpool Department of Chemistry

A key technology in the drive towards net-zero emissions is the production of green hydrogen by electrolysis powered by renewable energy. Read more

Supervisors: Prof M J Rosseinsky, Dr B Peng

30 June 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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We have 28 Computational Chemistry (complex) PhD Projects, Programmes & Scholarships

Computational Chemistry (complex) PhD Projects, Programmes & Scholarships

We have 28 Computational Chemistry (complex) PhD Projects, Programmes & Scholarships

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