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Computational Chemistry PhD Projects, Programmes & Scholarships
We have 115 Computational Chemistry PhD Projects, Programmes & Scholarships
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
Molecular Design for Drug Discovery
Background. Drug resistance is a growing concern for the future of effective medicine. For this reason, new paradigms in drug design are actively being sought. 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
Direct numerical simulation of polymeric-fluid flows
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
System design on co-production of transport fuel and value-added chemicals from waste biomass
There is a national and global imperative to reduce reliance upon fossil fuels and, at the same time, to improve the efficiency of natural and renewable resource utilisation. Read more
Adsorption of water-containing mixtures in Metal-Organic Framework materials
Metal-Organic Frameworks (MOFs) are novel crystalline porous materials that have the potential to revolutionise gas separation processes. 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
Membrane-based technologies for gas separation in the power sector
Project Supervisors. Dr Tony Chen, Dr Patricia Gorgojo, Dr Xiaolei Fan. Sulphur hexafluoride (SF. 6. ) is becoming increasingly restricted due to its high global warming potential. 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
Computational Materials Design
We are seeking a Ph.D. student for the development of multiscale simulation methods to work in the recently funded excellence cluster at KIT. 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