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Density Functional Theory calculations of the ca ... (No replies)
6 months ago 6 months ago

Applications are invited for a PhD fellowship/scholarship at Graduate School of Science and Technology, Aarhus University, Denmark, within the Physics and Astronomy programme. The position must be filled by 1 Feb 2018.


Density Functional Theory calculations of the catalytic activity of PAHs and their interaction with grain surfaces

Research area and project description:
The rates of formation of small molecules like H2, OH, H2O and NH3 in the interstellar medium can be greatly enhanced through catalytic effects. PAHs are proposed to act as catalysts for the formation of such species and this theoretical surface science project aims to elucidate these reactions. Specifically the aim is to: i) Calculate binding energies and addition barriers for oxygen and nitrogen on PAHs.  ii) Calculate preferential adsorbate/functionalisation structures, iii) Calculate structural models for interstellar carbonaceous or silicate type nano-particulate dust grains, iv) Calculate the physisorption, chemisorption, and grafting of PAHs onto the surfaces of such dust grains, v) Calculate potential energy surfaces (PES) for Eley-Rideal type reactions, vi) Calculate pathways for conversion of small PAHs into larger PAHs/graphene layers. The project will include secondments to University of Milan (Italy) and Universite Paul Sabatier, Toulouse (France) for dynamic calculations for PAHs functionalization and reactivity and Graphic Science Ltd., our outreach-focused enterprise partner, in developing outreach activities. The candidate will be enrolled, as an early stage researcher, in the Graduate School of Science and Technology at Aarhus University and will be expected to complete a PhD program which includes completion of local academic training requirements. The project is funded under the Marie Skłodowska-Curie action EUROPAH grant number #722346. More details are available at

Qualifications and specific competences:
The successful candidate will have a masters’ degree (or equivalent) in physics, chemistry or astronomy. Programming experience is required and candidates with experience using UNIX/Linux operating systems and coding in python will be preferred. To qualify for funding under the rules of the Marie Skłodowska-Curie action candidates must: i) not have lived in Denmark for more than 12 months in the last 3 years ii) not already possess a PhD and iii) be in the first four years  of their research career, since, for example, completion of a masters’ degree,

Place of Employment and Place of Work:
The place of employment is Aarhus University, and the place of work is the Department of Physics and Astronomy, Ny Munkegade 120, DK-8000 Aarhus, Denmark. 

Applicants seeking further information are invited to contact:

Bjørk Hammer [email protected]

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Ab initio (from electronic structure) calculation of complex processes in materials