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computational chemistry PhD Projects, Programs & Scholarships

We have 210 computational chemistry PhD Projects, Programs & Scholarships

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  PhD in Computational Chemistry: Understanding the effect of aggregation in light-emitting organic crystals
  Dr R Crespo-Otero, Dr D Di Tommaso
Application Deadline: 31 May 2020

Funding Type

PhD Type

A PhD position is available to start in September 2020 at Queen Mary University of London (QMUL) in the Crespo-Otero group (https://crespootero.wordpress.com), to work on the project “Understanding the effect of aggregation in light-emitting organic crystals”.
  Magnetic Shielding Studies of Chemical Bonding and Aromaticity in Fullerenes and Nanotubes
  Dr P B Karadakov
Applications accepted all year round

Funding Type

PhD Type

Background. Nanotubes and fullerenes are amongst the most promising new materials, and insights in the nature of bonding and the levels of aromaticity in their lowest singlet and triplet electronic states can be used to guide the search for molecular systems of this type with tuneable properties.
  Photochemical Pathways of Photoinitiators: a Study for Inkjet Applications and Beyond
  Dr J N Moore, Prof S Duckett
Application Deadline: 24 July 2020

Funding Type

PhD Type

This PhD project will explore the mode of action of the latest generation of organic photoinitiators used in industrial UV inkjet printing and beyond.
  Machine learning in quantum chemistry - using machine learning to improve the results of quantum chemical calculations
  Dr JG Hill
Applications accepted all year round

Funding Type

PhD Type

Machine learning methods have seen a great deal of recent success in a number of technological fields, and these techniques from applied statistics and computer science are poised to change the fields of computational and theoretical quantum chemistry.
  PhD in the computational design of organic materials
  Dr Kim Jelfs
Applications accepted all year round

Funding Type

PhD Type

A 36 month PhD position in computational chemistry is available within the research group of Dr.
  iCASE: Formulation Behaviour at Complex Liquid-Solid Interfaces
  Research Group: Multiscale Modelling
  Dr F Siperstein, Dr A Patti
Application Deadline: 28 June 2020

Funding Type

PhD Type

A fully-funded iCASE PhD position in Formulation Behaviour at Complex Liquid-Solid Interfaces is available in the Multiscale Modelling Group at the University of Manchester, working with Dr Flor Siperstein and Dr Alessandro Patti, in collaboration with Dr Breanndán Ó Conchúir from IBM Research UK.
  Computer-aided molecular design: improved ligand docking using electronic structure and molecular dynamics simulations
  Dr R A Bryce, Dr N Burton
Applications accepted all year round

Funding Type

PhD Type

In structure-based drug design, computational modelling techniques are frequently used to predict the orientation and affinity with which a ligand binds to its protein receptor.
  PhD Candidate in Computational (Electro)Catalysis
  Prof M García-Melchor
Applications accepted all year round

Funding Type

PhD Type

Applications from outstanding and highly motivated students are invited for a fully funded 4-year PhD position (€18,000 per annum + academic fees) in the Computational Catalysis and Energy Materials (CCEM) Group led by Dr.
  Design, synthesis and evaluation of novel polysialyltransferase inhibitors as anti- metastatic agents
  Research Group: Institute of Cancer Therapeutics
  Dr R Falconer, Dr S Shnyder
Applications accepted all year round

Funding Type

PhD Type

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).
  Discovery of new transparent conducting materials
  Prof M J Rosseinsky, Dr J Alaria, Dr M Dyer
Application Deadline: 31 July 2020

Funding Type

PhD Type

An opportunity for a 3.5 year PhD position supported by NSG Group towards the discovery of new transparent conducting materials. This project aims to develop new transparent conducting materials for optoelectronic applications on glass.
  Exploring the fundamental reactivity of different species present in “GaOTf” to understand better how they may play a role in catalysis
  Dr J Slattery
Applications accepted all year round

Funding Type

PhD Type

There has been a recent renaissance in main group chemistry that has led to a number of new, high-profile research areas, including frustrated Lewis pair (FLP) chemistry and many more.
  Identification of Synthesisable Predicted Crystal Structures for Functional Materials Discovery
  Dr G Day
Application Deadline: 31 August 2020

Funding Type

PhD Type

Supervisor. Prof. Graeme Day. Project description. Materials impact most aspects of our lives, including healthcare, energy production, data storage and pollution control.
  PhD Studentship Opportunity in Computational Design of Sustainable 2D Catalysts
  Dr M Sacchi
Application Deadline: 30 June 2020

Funding Type

PhD Type

Catalysis is ubiquitous in chemistry and biology. Catalysts allows chemical transformations to proceed at a faster rate by lowering the overall energy demand for several energy-intensive chemical mechanism, such as those involving covalent bond breaking.
  PhD position in Computational Sciences
  Prof C Alexandrou
Applications accepted all year round

Funding Type

PhD Type

PhD, with possibility of financial aiding at The Cyprus Institute (CyI). Supervisors. Prof. C. Alexandrou (CyI) [email protected]
  Crystal structure prediction based NMR crystallography
  Dr G Day
Applications accepted all year round

Funding Type

PhD Type

Project description. A fully funded 4 year PhD studentship is available in computational materials chemistry at the University of Southampton.
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