Job opening:Marie Curie PhD fellowship – Reactivity Exploration for Quantum Dot Surfaces

Track the twin reactivity

We are looking for a PhD student who will research and implement new methods for reactivity exploration, focused on surface reactions.

The work will build upon and improve SCM’s existing methods for reactivity exploration, the main example of which is based on the ab initio nanoreactor method for small molecules. The new work will make use of SCM’s general computational chemistry toolbox, which include an advanced molecular dynamics driver and machine learning potentials. The ultimate goal is to allow accurate predictions of reactions and products on the surface of quantum dots with exogenous ligands.

Important challenges are (i) reaction detection on material surfaces from molecular dynamics simulations, (ii) exploration of chemical reactivity under mild conditions, and (iii) ranking of products by analysis of the reaction network graph. Exploration can be achieved with accelerated molecular dynamics techniques, or with intelligent reaction prediction approaches (e.g. machine learning).

The position is part of the European Commission-funded Doctoral Network Track-The-Twin, a collaboration between several universities and companies. Salary conditions, travel/mobility allowances, and benefits will follow the attractive EU amounts for Researchers in the HORIZON-MSCA-2023-DN-01 call.

The position is open to theoretical chemistry/physics MSc graduates with a background in materials simulations.

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