computational chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

We have 195 computational chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

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AI-directed discovery of self-assembled peptide-peptoid acoustics materials

University of Strathclyde Department of Pure and Applied Chemistry

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Supervisors: Dr K.H.A Lau, Prof T Tuttle

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

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(MRC DTP CASE) Prediction of substrate binding geometry and strength in promiscuous enzymes: computational chemistry applicable to the design of pharmaceuticals and agrochemicals

The University of Manchester Faculty of Biology, Medicine and Health

We are often taught about the power of enzymes to select particular substrates from the biological milieu and of their ability to perform highly selective reactions on those substrates. Read more

Supervisors: Dr A Leach, Dr S De Visser, Dr C Trujillo

13 May 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Electron Driven Chemistry in the Interstellar Medium

University of Edinburgh School of Chemistry

A PhD studentship is available joint between the groups of Cate Anstöter and Ewen Campbell, School of Chemistry, University of Edinburgh, see https://isla-edi.com/ . Read more

Supervisors: Dr C Anstoter, Dr E Campbell

30 August 2024 PhD Research Project Funded PhD Project (UK Students Only)

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The Physical Organic Chemistry of Non-covalent interactions and Solvent Effects

University of Edinburgh School of Chemistry

A PhD studentship is available in the group of Professor Scott Cockroft, School of Chemistry, the University of Edinburgh, see https://www.cockroft.chem.ed.ac.uk. Read more

Supervisor: Prof S L Cockroft

Year round applications PhD Research Project Funded PhD Project (Students Worldwide)

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Functional Materials Discovery Using Artificial Intelligence

University of Strathclyde Department of Chemistry

A fully funded PhD studentship (3 years) in computational chemistry (materials discovery) is open at the University of Strathclyde commencing October 2024. . Read more

Supervisor: Dr T Nematiaram

31 May 2024 PhD Research Project Funded PhD Project (UK Students Only)

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PhD in Quantum Simulations for Electronic Structure Calculations in Molecules and Materials

University College London Faculty of Mathematical and Physical Sciences

Do you have a passion for computational chemistry and are eager to employ quantum computing methods to study complex chemical systems?. Read more

Supervisors: Prof P Coveney, Prof A Hoekstra

30 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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PhD Studentship in Understanding non-equilibrium dynamics using Quantum dynamics

Newcastle University School of Natural and Environmental Sciences

Award summary . 100% of home fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). . Read more

Supervisor: Prof T J Penfold

25 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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PhD Studentship in the atomistic dynamics of mechanochemical reactivity

University of Birmingham School of Chemistry

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

Supervisor: Dr A Michalchuk

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

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

UNSW Sydney School of Chemistry

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

Supervisor: Dr N Rijs

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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

University of York Department of Chemistry

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

Supervisor: Dr W Unsworth

Year round applications PhD Research Project Self-Funded PhD Students Only

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New Methods for modelling cofactor-dependent enzyme structure and function

The University of Manchester Department of Chemistry

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

Supervisor: Prof S Hay

27 October 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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

University of Bradford Faculty of Life Sciences

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

Supervisors: Prof R Falconer, Dr S Shnyder

Year round applications PhD Research Project Self-Funded PhD Students Only

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Combined experimental and computational study of high-pressure order-disorder transitions in soft crystalline materials

University of Edinburgh School of Chemistry

A PhD studentship is available in the group of Dr Claire L. Hobday (School of Chemistry, The University of Edinburgh; [ http://www.chem.ed.ac.uk/staff/academic-staff/dr-claire-hobday ]. Read more

Supervisor: Dr C Hobday

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

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Machine learning analysis of large-scale crystal structure prediction

University of Southampton Chemistry

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

Supervisor: Prof G Day

31 August 2024 PhD Research Project Competition Funded PhD Project (UK Students Only)

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Synergistic Experimental and Data-driven Catalyst Development for Sustainable Synthesis

University of Edinburgh School of Chemistry

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

Supervisors: Prof S Thomas, Dr E Solel Moroshko

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

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We have 195 computational chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

computational chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

We have 195 computational chemistry PhD Projects, Programmes & Scholarships for Self-funded Students

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