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Date: Thu Jan 24 15:21:33 2019
Subject: 19.01.24 Research Fellow in Computational Physics/Chemistry
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

Your application should include (i) a motivation statement (250 words max)
briefly describing your main research achievements to date and why you 
would like to apply for this post (ii) a CV (2 pages max), (iii) a full 
list of publications (no page limit), and (iv) the names, contact details 
and email addresses of two referees. 

The closing date for applications is 24. February 2019. Interviews will 
be held shortly after the closing date. 

If you have any administrative queries regarding the application process, 
please contact James Gane, james.gane|,| (+44 (0)20 7679 7143).
Informal enquiries regarding the vacancy can be made to 
Prof Jochen Blumberger, j.blumberger|,|

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Modified: Thu Jan 24 20:21:33 2019 GMT
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