Research Fellow in Computational Chemistry

University of Southampton - School of Physics & Astronomy; Southampton; On-site; GBP 36,000 - 42,000; Full time

Job summary

The University of Southampton – School of Physics & Astronomy invites applications for a postdoctoral researcher with expertise in computational inorganic chemistry. The role focuses on modelling precursor complexes and inorganic systems using modern wavefunction and density functional methods, in collaboration with experimental electrochemistry teams.

The position is 24 months, with extension possibilities within the EXPRESS programme.

Qualifications

• PhD in Chemistry or related field.
• Experience with wavefunction and density functional methods.
• Experience applying these methods to inorganic systems.
• Ability to collaborate across disciplines.

Responsibilities

• Model the behaviour of transition metal precursor complexes and other molecules in electrochemical solutions.
• Explore speciation in various solvents and in the presence of additives and inhibitors.
• Collaborate with computational experts and experimentalists in electrochemistry.
• Support TMDC nucleation and growth studies within the EXPRESS programme.

Skills

Computational chemistry

DFT methods

Molecular modelling

Collaborative work

Education

PhD in Chemistry

Tools

Gaussian

DFT software

Job description

We are looking to appoint a skilled postdoctoral researcher with experience and expertise in computational inorganic chemistry, to be based in the School of Chemistry and Chemical Engineering at the University of Southampton as part of the group of Prof. Gill Reid ([e-mail]) and Em. Prof. John Dyke ([e-mail]).

This postdoctoral fellowship is part of the EXPRESS Programme Grant (Exploiting Single Source Precursors for the Electrochemical Growth of Functional 1D and 2D Metal Dichalcogenide Semiconductors) recently awarded by the UK Engineering and Physical Sciences Research Council (EPSRC). EXPRESS is a large (>£10M) flagship, interdisciplinary research programme over 5-years. It is led jointly by the Universities of Southampton and Warwick, alongside several international and industrial partners, and brings together internationally leading teams from across chemistry, physics and electronic engineering. It aims to deliver a step-change in the understanding and control of electrochemical growth of high-quality mono/few-layer functional transition metal dichalcogenides TMDCs, combining precursor design and synthesis, electrochemistry, solution and surface computational modelling, advanced characterisation and device integration. In addition to the essential disciplinary research skills, candidates should demonstrate a genuine enthusiasm for collaborative working, the ability to communicate effectively across disciplines, and well-developed organisational skills.

In this role your primary focus will be using computational methods to model the behaviour of novel transition metal precursor complexes and other molecular compounds and ions in electrochemically relevant solutions, exploring their speciation in a range of relevant solvents and in the presence of a range of other species such as additives and inhibitors. You should have a good understanding of, and experience with, modern wavefunction and density functional methods, and have had experience in applying these methods to inorganic systems.

You will work in close collaboration with other computational experts and with experimentalists in electrochemistry studying the electrochemical properties of the precursors and the TMDC nucleation and growth processes, and with the inorganic synthesis team who will prepare the precursor compounds. You will be required to be flexible and interact effectively with colleagues across the wider EXPRESS consortium to fulfil the scientific goals of the Programme.

The position is offered for 24 months in the first instance, with the possibility of extension.