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Computational Chemistry PhD Projects, Programs & Scholarships

We have 89 Computational Chemistry PhD Projects, Programs & Scholarships



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We have 89 Computational Chemistry PhD Projects, Programs & Scholarships

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

PhD opportunities in Chemical Sciences

Chemical Sciences are included in Doctoral School at Gdańsk University of Technology, Poland, which is regarded to be the first research university in Poland among universities of technology according to domestic rankings. Read more

Sustainable Catalysis for Clean Growth: Towards whole system modelling and simulation

This project is dedicated through the development and application of reduced kinetic-energy-density-parameterised density functionals in computational catalysis, under the supervision of Dr Andrew Logsdail (Cardiff University). 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

Atomistic modelling of defect processes at SiC/insulator interfaces

The Department of Physics and Astronomy, UCL and Infineon Technology, Austria (IFAT) are seeking applications from enthusiastic PhD candidates interested in carrying out fundamental research using quantum mechanical methods in direct collaboration with an industrial partner. 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

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

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