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Computational Chemistry PhD Projects, Programmes & Scholarships

We have 115 Computational Chemistry PhD Projects, Programmes & Scholarships

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We have 115 Computational Chemistry PhD Projects, Programmes & Scholarships

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Supramolecular Chemistry of Energetic Materials

Please contact Dr Scott Dalgarno (s.j.dalgarno@hw.ac.uk) for further details. We have broad interests in host-guest chemistry, theoretical chemistry, and using these in tandem to work with energetic materials in a variety of different ways. Read more

Crystal structure prediction of imperfectly ordered materials

Supervisory Team.   Prof. Graeme Day. Project description. A fully funded 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

Enhancing Protein and Ligand Sampling in Molecular Simulations by Fully Adaptive Simulated Tempering (FAST)

Supervisory Team.   Prof J.W. Essex, Dr Michael Bodnarchuk (AZ), Dr Ian Wall (GSK). Project description. Binding free energy calculations are a widely used technique in the pharmaceutical industry to identify molecules which may be usefully developed into drug candidates. Read more

Protein adsorption in gel structures: simulation, experiment and application

The aims of the project are to understand protein adsorption in RF gel structures and to tailor gel properties for applications; these include purification steps in protein manufacture, as well as water clean-up. Read more

Modelling the effect of the electric double layer on electron transfer kinetics

Electron transfer between molecules in solution and a surface (e.g., a metallic electrode or semiconducting substrate) occurs in a wide variety of important areas, including catalysis, corrosion, electrodeposition, photochemistry, etc. Read more

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

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

Discovery of new materials for applications on glass using Deep Machine Learning and Data Analytics

This opportunity will remain open until the position has been filled and so early applications are encouraged. The functionalisation of flat glass is a multi-billion dollar industry spanning applications including displays technology, energy saving windows and energy generation through photovoltaics. Read more

Computational f Element Chemistry

Research in the Kaltsoyannis group focuses on the computational determination of the electronic structure and bonding in molecules and solids from all areas of the periodic table, with particular emphasis on compounds of the f elements. Read more

Molecular Modelling of P2X receptor function

P2X receptors (P2XR) are a family of ligand-gated ion channels. P2XRs are activated upon binding of extracellular ATP and allow the influx of small cations after channel opening. Read more

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