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University of Sheffield, Department of Chemistry Computational Chemistry PhD Projects, Programs & Scholarships

We have 6 University of Sheffield, Department of Chemistry Computational Chemistry PhD Projects, Programs & Scholarships

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  Computational Astrochemistry/Algorithm development for Quantum Dynamics Calculations
  Prof AJHM Meijer
Applications accepted all year round

Funding Type

PhD Type

Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due to the exponential scaling with respect to basis set size.
  Computational Modelling of Charge-Transfer Interfaces for Perovskite Solar Cells
  Dr N Martsinovich
Applications accepted all year round

Funding Type

PhD Type

Solar cells have the potential to provide us with renewable energy and to help us avoid environmental problems associated with fossil fuels.
  Computational photochemistry/Vibrational control in transition metal complexes
  Prof AJHM Meijer
Applications accepted all year round

Funding Type

PhD Type

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.
  Computational Spectroscopy/Hydrogen-tunneling at elevated temperatures in the gas-phase
  Prof AJHM Meijer
Applications accepted all year round

Funding Type

PhD Type

Hydrogen-tunnelling is key to many reactions involving biomolecules. However, hydrogen tunnelling is not easily detected directly at room temperature.
  Graphene-based sensors for soil analysis: spectroscopic and theoretical study
  Dr A Chauvet, Dr N Martsinovich
Application Deadline: 28 February 2020

Funding Type

PhD Type

Precise monitoring of soil compositions is key to achieving sustainable farming practices and protecting the environment. Our goal is thus to develop highly selective and low-cost graphene-based sensors to detect a variety of small molecules and ions in soil.
  Machine learning in quantum chemistry - using machine learning to improve the results of quantum chemical calculations
  Dr JG Hill
Applications accepted all year round

Funding Type

PhD Type

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.
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