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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-jobs
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