|CCL 17.07.21 Research Associate in Computational Chemistry, Heriot-Watt University, Edinburgh, UK|
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Date: Fri Jul 21 09:08:20 2017
Subject: 17.07.21 Research Associate in Computational Chemistry, Heriot-Watt University, Edinburgh, UK
An EPSRC-funded post-doctoral research associate position is available in the group of Prof Stuart Macgregor to work on the computational modelling of transition metal sigma alkane complexes in the solid state. The project is in collaboration with Prof Andrew Weller at the University of Oxford and builds on the ground-breaking synthesis, characterization and reactivity of stable alkane complexes (see Science 2012, 337, 1648; J. Am. Chem. Soc. 2016, 138, 13369). The project will involve using a range of computational methods to characterise the properties and reactivity of transition metal sigma alkane complexes in the solid state. The full crystalline environment is crucial in defining the behaviour of these systems and so the project will focus on the use of periodic density functional theory calculations as implemented in the CP2K, CASTEP and VASP codes. Static calculations will support parallel experimental studies performed at Oxford to define the electronic structure (QTAIM, NBO) and spectroscopic properties. The organometallic reactivity of the sigma alkane complexes will also be probed in the solid state, complemented by calculations on molecular models (Gaussian, ORCA) and via molecular dynamics simulations. Significant resources are available for this project through access to ARCHER, the UK National Supercomputing Service. Candidates should have, or be about to be awarded, a PhD in computational chemistry or a related subject. A strong general background in computational modelling is essential, with experience in the use of periodic DFT codes an advantage. The post is available for 36 months.
Informal enquiries may be made to Professor Stuart Macgregor at S.A.Macgregor()hw.ac.uk Applications are particularly welcome from women and black and ethnic minority ethnic candidates, who are under-represented in academic posts at Heriot-Watt. For application details and further information please go to: www.hw.ac.uk/apply-jobsNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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