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computational chemistry PhD Projects, Programmes & Scholarships

We have 184 computational chemistry PhD Projects, Programmes & Scholarships

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We have 184 computational chemistry PhD Projects, Programmes & Scholarships

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Prediction of the Chemistry of Nanomaterial Interfaces using Extreme Computational Chemistry

A fully-funded PhD position in computational chemistry (ab initio calculations) in the team of Prof. Tiffany Walsh is available at Deakin University based at the Institute for Frontier Materials, Geelong, Australia, starting as soon as possible. Read more

A mechanism-led approach to reaction prediction

Background. The ab initio prediction of chemical behaviour has long been a holy grail for synthetic chemists as it will allow the targeting of the most efficient pathways to prepare high value commodity compounds. Read more

Computational Modelling of Organic Reaction Mechanisms

Loughborough University has seen 94% of our research impact rated as ‘world-leading’ or ‘internationally excellent’, underlining the wide-ranging positive impacts that our research has on the world (REF, 2021). Read more

Atmospheric chemistry of new green solvents

Background. Solvents make up the bulk of waste from the chemical industry yet little attention is paid to the environmental impact of these volatile organic compounds (VOC) once released to the atmosphere {1-2}. Read more
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Single-Crystalline Organometallic Molecular Ethene Hydromethylation Catalysts: Sustainable Routes to Propane Production

Background. Methane is notoriously unreactive, and despite its huge natural abundance, or opportunities to sustainably generate biomethane from waste, it is mainly used for its calorific value – i.e. Read more

Design, synthesis and evaluation of novel polysialyltransferase inhibitors as anti- metastatic agents

  Research Group: Institute of Cancer Therapeutics
Polysialic acid plays an essential role in neuronal development, but by adulthood is absent from the human body. Its biosynthesis is regulated by two polysialyltransferases (polySTs). Read more

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