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Computational Chemistry PhD Projects, Programs & Scholarships in Sheffield

We have 11 Computational Chemistry PhD Projects, Programs & Scholarships in Sheffield

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  Cladding behaviour of high enrichment and high burn-up nuclear fuel: determining the impact of radiation damage on storage and corrosion
  Research Group: Advanced Metallic Systems Centre for Doctoral Training
  Dr A Gandy, Prof M Preuss
Application Deadline: 31 March 2019
There is an economical drive to use uranium oxide fuel with higher enrichment and burn-up in the current UK nuclear reactor fleet.
  Development of Novel High Temperature Brazing Filler Metals Based on High Entropy Alloys
  Research Group: Advanced Metallic Systems Centre for Doctoral Training
  Dr R Goodall, Dr E Pickering
Application Deadline: 31 March 2019
The CDT in Advanced Metallics is a partnership between the Universities of Sheffield and Manchester and the I-Form Advanced Manufacturing Centre, Dublin.
  Small Scale Laboratory to Large Scale Component Manufacture - Scaling of Heat Treatment Behaviour of Low Alloy Steels
  Research Group: Advanced Metallic Systems Centre for Doctoral Training
  Prof B Wynne, Dr E Pickering
Application Deadline: 31 March 2019
This doctoral project is a collaboration between the CDT in Advanced Metallics at the University of Sheffield and Rolls Royce (Derby) in low alloy steel, aiming to bridge the gap between small scale laboratory heat treatment measurements and the conditions experienced during large scale manufacturing processes.
  Self-organisation as a theory of brain development
  Dr SP Wilson, Dr JV Stone
Applications accepted all year round
Self-organisation is a general theory of how function is assigned to cortical microcircuits. The theory predicts that a balance between cooperative and competitive interactions in local cortical circuits, consolidated by Hebbian learning, results in similar inputs being represented by nearby neurons.
  Machine learning in quantum chemistry - using machine learning to improve the results of quantum chemical calculations
  Dr JG Hill
Applications accepted all year round
Machine learning methods have seen a great deal of recent success in a number of technological fields, and these techniques from applied statistics and computer science are poised to change the fields of computational and theoretical quantum chemistry.
  Computational Modelling of Charge-Transfer Interfaces for Perovskite Solar Cells
  Dr N Martsinovich
Applications accepted all year round
Solar cells have the potential to provide us with renewable energy and to help us avoid environmental problems associated with fossil fuels.
  Computational Astrochemistry/Algorithm development for Quantum Dynamics Calculations
  Prof AJHM Meijer
Applications accepted all year round
Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due to the exponential scaling with respect to basis set size.
  Computational Spectroscopy/Hydrogen-tunneling at elevated temperatures in the gas-phase
  Prof AJHM Meijer
Applications accepted all year round
Hydrogen-tunnelling is key to many reactions involving biomolecules. However, hydrogen tunnelling is not easily detected directly at room temperature.
  Computational photochemistry/Vibrational control in transition metal complexes
  Prof AJHM Meijer
Applications accepted all year round
Controlling the outcome of chemical reactions is arguably one of the holy grails of chemical physics. Recent experiments1 have shown that it is possible to direct a photophysical process using infrared light, taking a step towards achieving this goal.
  Statistical inference for misspecified mechanistic models
  Prof R Wilkinson, Prof J Oakley
Applications accepted all year round
Mechanistic or simulation-based models are used in scientific research to understand complex natural phenomena.
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