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PostDoc position available in summer 2020!

PostDoc position at University of Warwick on Computational Photocatalysis and Gas-Surface Dynamics

A postdoctoral position is available at the Department of Chemistry of the University of Warwick to work on the simulation of light-driven chemical reaction dynamics at surfaces. The candidate will develop and apply methodology to simulate light sensitization and photo-enhancement effects in heterogeneous catalysis using Density Functional Theory, nonadiabatic molecular dynamics and machine learning methods.

Applications from candidates with a PhD and a track record in computational chemistry or computational condensed matter physics are invited. This project is part of a larger effort with other group members and experimental collaborators and will provide the post holder with significant personal and career development opportunities.

Duration and Funding: The fixed-term position is for 24 months, funded via UK Research and Innovation, and includes generous conference travel support and a range of benefits. The starting salary will be from £30,395 - £39,609 per annum (approximately £2,000 to £2,500 per month after-tax).

Advert will be online soon.

For informal enquiries please contact Reinhard Maurer,

Fully funded PhD studentship available

Joint Experimental-Theoretical Development of Light-Driven Molecular Switches on Solid Substrates

Supervisors: Dr David Duncan and Dr Tien-Lin Lee, Diamond Light Source Ltd & Dr Reinhard Maurer, University of Warwick

Project Description:

Designing purpose built molecular devices is one of the ultimate goals of nanotechnology, potentially permitting mechanical control at the sub-nanometer scale. One of the primary fields in such work is the design of light-driven molecular switches and motors, which alter their conformation after exposure to specific frequencies of light. Many molecules have been designed that can perform light-driven switching when in a solvent, however these capabilities are almost always quenched when such molecules are dispersed onto a solid surface.

We aim to exploit a chemically flexible group of switching molecules, hemithioindigos (HTIs), which can be tailored with a wide variety of different functional groups, to understand what is required to design a molecule that will maintain its switching capabilities on a solid substrate. This will be done by a feedback loop between high precision measurements, that allow us to quantitatively probe the structure of these molecules down to a few thousandths of a nanometer and state-of-the-art theoretical calculations. Theoretical density functional theory calculations will be used to predict how different functionalisations of the molecules will affect their switching capabilities when supported on a substrate, and the experimental X-ray standing waves measurements will then probe these capabilities by monitoring differences in the adsorbed structure, feeding back stringent benchmark parameters to refine the calculations to facilitate more accurate predictions.

Through this doctoral study, the student will learn how to exploit cutting edge research tools at large central facilities in tandem with learning how to perform cutting edge density functional theory calculations. The student will also be involved in developing new tools for data analyses, exploiting recent advances in machine learning.

Should this work be successful it would constitute a leap forward in such nano-machines, potentially allowing future molecular switches and motors to be rationally designed, rather than relying upon trial-and-error methodologies.

 Applications to this studentship will open in early 2020.

 To register your interest in this studentship and to be notified when applications are open, please click here.

Details on the formal application procedure can be found at

Group Openings

Applications from students interested in research at the Master's, PhD and PostDoc level are always welcome.

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