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We have 181 computational chemistry PhD Projects, Programmes & Scholarships



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computational chemistry PhD Projects, Programmes & Scholarships

We have 181 computational chemistry PhD Projects, Programmes & Scholarships

PhD studies in computational chemistry and materials

Ph.D. position in Computation Chemistry and Materials. The computational laboratory at the Department of Chemical Science at Ariel University in Israel, led by Prof. Read more

PhD Studentship in the atomistic dynamics of mechanochemical reactivity

Applications are sought for a fully funded 3.5-year PhD position in the group of Dr Adam Michalchuk in the School of Chemistry at the University of Birmingham to start Oct. Read more

Reaction Monitoring and Structural Characterisation of Coordination Driven Self-Assembled Systems by Ion Mobility-Mass Spectrometry

Can you envisage a world where building a new catalyst or an artificial enzyme is like following an architectural plan for building a house? This is difficult as we don't even fully understand the construction materials! We research the properties of molecular building-blocks and their "constructed" aggregates, towards drawing up these type of blueprints. Read more

Development of new Gaussian basis sets for the lanthanides

Molecules containing lanthanide elements are currently of strong interest due to their use in fields such as catalysis, magnets, imaging, battery technologies and ultra-cold chemistry. Read more

Synthesis of macrocycles and medium-sized rings via new ring expansion approaches

Summary. Macrocycles (12+ membered rings) and medium-sized rings (8–11-membered) are cyclic molecules with great potential in many scientific fields and technologies – especially in medicinal chemistry. Read more

Computational modelling of two-dimensional graphene-based materials

Graphene is a novel material with outstanding electronic and mechanical properties. Chemical modification of graphene gives rise to new materials, such as graphene oxide and reduced graphene oxide, with properties very distinct from graphene and with possible applications in photocatalysis and batteries. Read more

New Methods for modelling cofactor-dependent enzyme structure and function

Enzymes are Nature’s catalysts and many used cofactors and/or coenzymes to catalyse their reactions. While AI and homology methods now often allow the useful prediction of protein structure from amino acid sequence, this can be more challenging when the protein/enzyme contain cofactors. 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

Computational Design of Small Molecules to Prevent the Early Formation of Multispecies Biofilms

We are recruiting for a 3.5 year PhD project on “Computational Design of Small Molecules to Prevent the Early Formation of Multispecies Biofilms”.  The project is part-funded by Penrhos Bio ( and will be based in the newly formed Strathclyde Centre for Doctoral Training in Artificial Intelligence for Molecular Exploration, Discovery and Development (AIMED2). Read more

Computational modelling of mineral-organic binding in soil

Soils contain large amounts of organic matter (also called “soil organic carbon”). there is three times as much carbon stored in soil than in the atmosphere as CO. Read more

Machine learning analysis of large-scale crystal structure prediction

Supervisory Team:  Prof. Graeme Day. Project description. A fully funded 3.5-year PhD studentship is available in the area of computational materials discovery, as part of a prestigious international Synergy grant funded by the European Research Council. Read more

Synergistic Experimental and Data-driven Catalyst Development for Sustainable Synthesis

The Thomas Group in collaboration with GSK and Dr Ephrath Solel Moroshko are now recruiting a motivated PhD student to develop a new method for the discovery and application of sustainable catalysis. Read more

PhD in Chemistry: Enhancing organic room-temperature phosphorescence through supramolecular approaches

Dr Yi-Lin Wu - People - Cardiff University is looking for a PhD student to work on the research project “Enhancing organic room-temperature phosphorescence through supramolecular approaches.” The project involves the design and synthesis of triplet-forming organic chromophores and the investigation of their photophysical properties induced by supramolecular interactions. Read more

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