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PhD positions in DFT-MD simulations and vibratio ... (No replies)

2 months ago

Project description:

Over the last few years, the combination of DFT-MD simulations and vibrational spectroscopy has shown to be a powerful tool to characterize and rationalize the behavior of complex inhomogeneous systems such as bio-polymers, water solutions, catalytic surfaces and solid-water interfaces. While powerful, the technique has not yet reached the maximum of its potential and the development of new tools will enlarge the horizon of what we can know and study.

In this regard, you will focus on development (and then application) of DFT-based MD computational tools to characterize the structural properties and free energies of complex inhomogeneous systems by means of vibrational spectroscopy information. Whilst receiving training in state-of-the-art techniques, you will also work on the novel graph theory methodology developed by the group. The newly devised tools will be applied to study systems of scientific relevance, also in collaboration with experimentalists. Examples of systems currently under study in the group:
- Adsorption of alkane and alcohol in zeolites in relation to the petrol cracking process and the development of better and more 'green' catalyzers.
-Self-assembly of bio-polymers in relation to the onset of neurodegenerative diseases such as Parkinson's and Alzheimer's.

 Required skills:

  • A Master's degree in Physics or Chemistry or a related discipline.

  • Knowledge of DFT (at Master's degree level).

  • Affinity with mathematics, programming and vibrational spectroscopy.

  • Good oral and written English communication skills.


Supervisor: Daria Galimberti (publons,theochem)


Work environment:

IMM has a strong infrastructure including large user facilities such as the High Field Magnet Laboratory (HFML), the Free Electron Laser facility FELIX and part of the uNMR-NL facilities. Working in the Theoretical and Computational Chemistry group at the Institute of Molecules and Materials (IMM) you will be part to a young and international environment. You will encourage to collaborate with other members of the institute both theoreticians and experimentalists. Also, you will have the opportunity to be involved in the international collaborations of the group.


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