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Computational Chemistry PhD Research Projects

We have 89 Computational Chemistry PhD Research Projects






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We have 89 Computational Chemistry PhD Research Projects

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Optical initialisation of molecular qubits

Quantum computing is proposed to have an enormous impact on secure communications and indeed some specific applications have already shown a quantum advantage over classical methods. Read more

PhD studentship in computational photophysics

The PhD studentship is available at the University of Huddersfield as part of a new Leverhulme Trusted funded research program on sustainable photo functional molecular materials. Read more

Molecular modelling of polymers at interfaces

A PhD studentship is available to develop molecular models to study the behaviour of polymers at solid-liquid and liquid-liquid interfaces The overarching… Read more

In silico characterisation of portal proteins for application as biosensors

Commercial partner: . Oxford Nanopore Technologies. , Oxford. Introduction: Next generation DNA sequencing via nanopores pioneered by Oxford Nanopore Technologies uses an engineered version of the E. Read more

Application of -hole interactions within organocatalysis

The objective of this project is to carry out a thorough computational study leading to the understanding the catalytic potential of the chalcogen/pnictogen bonding donating catalysts as well as the mechanisms involved to facilitate the predictive design and further development of s-hole-bonding-based enantioselective transformations. Read more

Develop and apply suitable methods to perform molecular modelling and perform conformational searches and in silico aggregation studies_NanoReMedi-PhD programme in Functional Nano-Scaffolds for Regenerative Medicine

Marie Skłodowska-Curie Doctoral Network NANOREMEDI-programme in “Functional Nano-Scaffolds for Regenerative Medicine” stems from six Doctoral Courses/Schools at six beneficiary institutions, providing research and training in the field of nanomaterials for Regenerative Medicine. Read more

Advanced characterisation and development of coated membranes using terahertz radiation: EPSRC DTP-CASE PhD studentship (3.5 years) in Engineering Department at Lancaster University with Johnson Matthey

Funded by the Engineering and Physical Sciences Research Council (EPSRC) and Johnson Matthey, this CASE award aims to provide PhD students with a first-rate, challenging research training experience, within the context of a mutually beneficial research collaboration. Read more

Modelling photosynthetic water oxidation

This project aims use molecular modelling methods and spectroscopy to understand how the protein environment of electron transfer cofactors in photosysnthesis and in particular how the water oxidising complex, facilitates electron transfer and also helps stabilise these radical species to maintain a charge separated state. Read more

Computational f Element Chemistry

Research in the Kaltsoyannis group focuses on the computational determination of the electronic structure and bonding in molecules and solids from all areas of the periodic table, with particular emphasis on compounds of the f elements. Read more

A step change in the modelling of enzymatic catalysis

A deep understanding of enzymatic processes requires an atomic-level description, which is often beyond experimental techniques but achievable through synergy with computational chemistry. Read more

Investigation of Greenhouse Gas Alternatives for Electrical Insulation

Manchester is home to one of the largest electrical and electronic engineering departments in the country. Our High Voltage Laboratory makes us a place renowned for applied research, a place ranked in the top three UK universities for research impact. Read more

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