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Computational Chemistry PhD Projects, Programs & Scholarships

We have 88 Computational Chemistry PhD Projects, Programs & Scholarships

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We have 88 Computational Chemistry PhD Projects, Programs & Scholarships

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Combined computational alchemy and deep learning

The Max Planck Institute for Biophysical Chemistry is one of the largest institutes of the Max Planck Society for the Advancement of Science and conducts basic research to advance knowledge and benefit society. Read more

Pharmacological regulation of potassium channels

The Max Planck Institute for Biophysical Chemistry is one of the largest institutes of the Max Planck Society for the Advancement of Science and conducts basic research to advance knowledge and benefit society. Read more

Interactions of focused ultrasounds with lipid membranes and ion channels

The Max Planck Institute for Biophysical Chemistry is one of the largest institutes of the Max Planck Society for the Advancement of Science and conducts basic research to advance knowledge and benefit society. Read more

EPSRC iCASE - Tuning Zeolite Catalysts using Organic Additives – Molecular Modelling Studies

This project is dedicated to using computational simulations to understand the impact of organic additives in zeolite catalysed alcohol dehydration, under the supervision of Dr Andrew Logsdail (Cardiff). Read more

Trifluoromethylation using Copper-based Reagents and Catalysts (co-funded by Syngenta)

The late-stage incorporation of fluorine into drug or agrochemical targets is highly desirable due to the unique pharmacological properties conferred by fluorine such as enhanced lipophilicity, bioavailability, and metabolic stability. Read more

Dual Catalytic C–H Alkylation: An automated approach to reaction discovery (co-funded by AstraZeneca)

This research will develop the palladium-catalysed alkylation of C–H bonds using alcohols as the alkylating reagent. C–H functionalisation promises significant advantages in the construction of complex molecules avoiding pre-functionalisation. Read more

Deep-learning for semantic-based information extraction from natural language

  Research Group: Computing, Informatics and Applications Research Group
Research Group. Computing, Informatics and Applications Research Group. Proposed supervisory team. Dr Arooj Fatima. Dr Cristina Luca. Read more

Greener solvents for industrial polymers

Introduction. A number of industrially relevant polymers such as polyvinylidene fluoride (PVDF) and polyvinyl chloride (PVC) are particularly difficult to recycle, partly because of the solvents and conditions needed to dissolve them. Read more

Photolysis reaction mechanisms with emerging and new technologies

Background. Photochemistry controls a vast array of the natural and man-made processes known to science. photosynthesis, atmospheric and combustion chemistry, plasma technology, solar energy. 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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