Research Associate (fixed-term)

About the role

An EPSRC-funded postdoctoral research position is available in the area of computational analysis of complex reaction mechanisms, within the group of Dr Claire McMullin at the University of Bath. 

This project is part of a collaboration based at the University of Bath on "Molecular s-block Assemblies for Redox-active Bond Activation and Catalysis: Repurposing the s-block as 3d-elements" with Professor Michael Hill (inorganic synthesis) and Dr Claire McMullin (inorganic computational).  

The computational research programme will support the inorganic synthetic Chemists as they explore the reactivity of unique tetrametallic alkali-metal/alkali-earth-metal complexes. 

This work builds upon the recent discovery from Hill et al. (J. Am. Chem. Soc. 2021, 143, 17851; DOI: 10.1021/jacs.1c09467), and the subsequent publications (Angewandte Chemie 2023, 62, e2022136; DOI: 10.1002/anie.202213670 and Chem. Commun. 2023, 59, 3846; DOI: 10.1039/D3CC007010C). 

The post holder will form part of an inorganic/computational team focused on studying, understanding and potentially devising new systems to further explore the redox nature of both the group 1 and group 2 metals within this tetrametallic system. 

This position will focus on the application of Density Functional Theory (DFT) calculations to map the mechanisms of the inorganic species, rationalising observed reactivity and predicting the viability of further synthesis. 

Detailed electronic structure calculations will also be required, using software packages such as NBO7, AIMAll and ORCA.

The successful candidate will hold a PhD, ideally in inorganic computational chemistry, and have experience calculating organometallic reaction mechanisms with DFT methods, as well as a track record of peer-reviewed publications.

As a member of Research Staff at the University of Bath, you will be encouraged to take up a minimum of 10 days professional development pro rata per year. 

A lower grade offer may be made (Grade 6) with comparable reduction in responsibilities and amendment in job title to Research Assistant, if a suitable applicant cannot be found to fill the Grade 7 position. Applicants will need to be within six months of their course completion date and will be promoted to Research Associate once their PhD has been awarded. 

Additional information

This post is available on a full-time, fixed-term basis until 30/09/2026.  

Applications are submitted through the University of Bath online application form. For informal inquiries, please contact Dr Claire McMullin by emailing c.mcmullin@bath.ac.uk.

The role will be based in the Department of Chemistry, working closely with the project's synthetic counterparts. 

Calculations will be completed using the University's High Performance Computing Facility, called Anatra.

Interviews are scheduled for 2nd and 3rd December 2024. 

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