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Computational Chemistry (structural) PhD Projects, Programs & Scholarships

We have 12 Computational Chemistry (structural) PhD Projects, Programs & Scholarships

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We have 12 Computational Chemistry (structural) PhD Projects, Programs & Scholarships

Modelling the Defect Chemistry of Actinide Oxide Nuclear Fuels

Since oxidation affects materials stability and lifetimes, comprehensive models of defect formation and oxidative processes are needed for the safe use, storage and disposal of nuclear fuels based on actinide oxides. Read more

Computational Design of Multimodal Nanoparticle Components

  Research Group: Chemistry and Biosciences
The aim of this PhD project is to use computational methods to study conjugated polymers, conjugated polyelectrolytes (CP/CPEs) and aggregation induced emission (AIE) fluorogens for medical applications which, when in an experimental setting, should be able to simultaneously demonstrate capabilities of fluorescence imaging, photoacoustic (PA) imaging and photothermal (PT) therapy. Read more

Simulation-led investigation and engineering of enzymes involved in abyssomicin antibiotic biosynthesis

Enzymes are remarkable biocatalysts that allow rapid, selective and efficient catalysis under mild conditions. Biotechnology exploits the outstanding rate-enhancing properties of these natural biocatalysts to manufacture high added-value products. Read more

Organometallic chemistry of alkane activation reactions: a synthetic and computational investigation

Overview. As well-defined platforms for advancing our understanding of homogeneous alkane activation reactions, the investigation of metallocatenanes constructed from phosphine-based pincer complexes and cycloalkanes is proposed. Read more

PhD Studentship: Multi-scale modelling of Li Solid State Battery Materials

This PhD is an opportunity to be part of a team looking at cutting edge Li battery materials, during which you will acquire multiscale materials modelling and high performance computing skills enhancing your career prospects across a number of different fields. Read more

International PhD Program in Molecular Life Sciences

The Vienna BioCenter is a leading life science location in Europe. a thriving campus that combines basic research, universities and biotech companies. Read more

Machine learning methods in crystal structure prediction

Supervisory Team.    Prof. Graeme Day. This project will develop computational methods to guide the discovery of new materials, combining state-of-the-art computational methods for crystal structure prediction (CSP) with machine learning approaches for interpreting the predicted crystal structure landscapes. Read more

EPSRC Centre for Doctoral Training in Nuclear Energy Futures

Applications are invited for four-year fully-funded PhD studentships starting in October 2019 at either Imperial College London, University of Cambridge, University of Bristol, The Open University or Bangor University. Read more
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