Job announcements relevant to people interested in electronic structure calculations…
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Modelling the role of structure and vibrational ... (No replies)
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Theory PhD position open at the University of Groningen (The Netherlands) in a collaboration with experimental groups in Leiden and Twente.
The 3 PhD researchers will together unravel the mechanisms behind the highly efficient energy transport in photosynthesis. Through a combination of spectroscopic techniques and theoretical modeling, the role of molecular rotational movements and quantum instabilities in asymmetric molecular self-assemblies will be investigated. This will lead to general nonadiabatic conversion by adiabatic passage principles for responsive matrices for energy conversion and photocatalysis. The positions are available immediately.
The aim of the theory project is to model the excitation transfer and thereby bridge the gap between the NMR results and the optical spectroscopy. The PhD student will develop a genuine multi-scale approach combining classical all-atom Molecular Dynamics (AA-MD) to predict structural dynamics, Time-Dependent Density Functional Theory (TD-DFT) to obtain parameters for an effective Frenkel exciton model, which in turn will be used to model the exciton energy transport and spectroscopy. This will reveal underlying mechanisms of high quantum efficiency and the role of vibrational modes in transport processes and allow us to devise new design principles for artificial light-harvesting systems. Strong interactions with the Leiden and Twente groups including frequent visits should be expected.
Read attachment for more information. Contact Thomas la Cour Jansen ([email protected]) for more details or to apply.