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Skylaris Research GroupNews


Published: 19 November 2021

Research Fellow in Computational Chemistry

Location: Highfield Campus

Salary: £31,406 to £36,382 per annum,  Full Time Fixed Term for 2 years

Closing Date: Tuesday 14 December 2021

Reference: 1599321EB

You will join our collaborative team working on a new project – New frontiers at the intersection of chemical reactions and separations. This is a partnership between researchers at the University of Southampton UK (Prof. Chris-Kriton Skylaris) and the Pacific Northwest National Laboratory (PNNL) USA (Dr Vasiliki-Alexandra Glezakou and Dr Roger Rousseau). The aim of the project is to develop and deploy software that is capable of simulating chemical reactions that will take place in reactive systems. Taking advantage of PNNL’s recent developments of a flexible, self-adapting global optimization algorithm in the NWPEsSe software, and ONETEP which is a linear-scaling DFT code developed at the University of Southampton, the project will leverage and further advance developments of faster tight-binding-like methods in ONETEP and develop a coupling between ONETEP and NWPEsSe. Simulation protocols and workflows will be also developed. These methods will be used to carry out production simulations on families of systems of interest at the second part of the project. Descriptors will be derived from the simulations that will allow to significantly extend the number of predictions of chemical separation paths with possibility to extend to machine learning methods later on


For more information refer to Vacancies

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