Research Fellow in Computational Physics/Chemistry

University College London

A postdoctoral research position is available in the research group of Professor Jochen Blumberger at University College London, Department of Physics and Astronomy. The position is funded by the ERC grant “SOFTCHARGE: Charge carrier transport in Soft Matter: From Fundamentals to High
Performance Materials”, which aims at obtaining a fundamental understanding of the nature and transport mechanism of charge carriers in organic and biological materials using advanced molecular simulation tools.

Recently we reported unusually high electronic conductivities for proteins that bind multiple,  redox-active heme groups, commonly known as multi-heme proteins (Chem Sci 9, 7304-10 (2018)). Their intriguing electronic properties might open up a host of new applications for bioelectronics as well as for phototransduction. However, the mechanism of charge transport in multi-heme protein-based electronic junctions remains an unsolved question. Similarly, the mechanism of photo-initiated charge transfer in these proteins remains poorly understood.

In the project you will add new functionalities to our recently developed non-adiabatic molecular dynamics code (J Chem Phys 145, 64102 (2016), J Phys Chem Lett 9, 3116 (2018)) to enable:

(i) the calculation of current-voltage curves for redox molecular junctions via explicit charge carrier propagation, i.e. beyond the standard approaches, with application to multi-heme proteins, OR,

(ii) excited state electron transfer via non-adiabatic molecular dynamics, with application to photo-sensitized multi-heme proteins.

Work on both topics is possible as well. Both projects will be carried out in collaboration with experimental groups that are international leaders in the preparation and characterization of electron transport in multi-heme proteins. Access to high performance computing facilities will be provided.

The position is available immediately. The start date is flexible but should be no later than 1 October 2019. The post is for 1 year in the first instance and can be renewed for another year.

Eligible candidates will have a PhD in computational physics/chemistry or related disciplines. Highly motivated individuals who have a strong background in computer code development (fortran, C++ or similar) and experience either in the calculation of current-voltage characteristics of molecular junctions or in the calculation of excited electronic states (e.g. TDDFT) are especially encouraged to apply for this post. Strong interest in the simulation of charge transport phenomena in organic and biological materials is essential. First-hand experience with non-adiabatic molecular dynamics simulation techniques (e.g. fewest switches surface hopping or Ehrenfest) is an advantage but not required.

Interested candidates should apply online at this link.  

Deadline to apply: 24 February 2019


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