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Postdoc position in high-pressure computational ... (No replies)

3 months ago
bochen 3 months ago

A 2-year postdoc position is available in the group of Bo Chen ( at Donostia International Physics Center (DIPC) in San Sebastian, Spain. The starting date is flexible but preferably in summer/fall 2023.

Pressure is as fundamental as temperature to chemical reactivity. Understanding and controlling organic reactivity under pressure is essential in many areas of high-pressure research and industry, such as the Haber-Bosch process for nitrogen fixation (0.1 kbar; 1 kbar ≈ 1000 atm), prebiotic chemistry under pressure (<1 kbar), diamond synthesis (60 kbar), nanothread synthesis (200 kbar). A challenge in the computational study of high-pressure reactions is to properly incorporate the effect of pressure in electronic structure calculations. The recently developed eXtreme Pressure-Polarizable Continuum Model (XP-PCM) introduces pressure in the calculation of solvated molecular systems by constraining the accessible space of the molecule’s electrons with a density-dependent repulsive potential around the molecule. The effect of pressure is modeled as a simultaneous increase in the Pauli repulsion between the molecule and the medium and a decrease in the volume of the cavity that accommodates the molecule.

The project focuses on the computational study of the effects of pressure on the Woodward-Hoffmann rules, organocatalysis, tunnelling, and nanothread formation mechanism. The candidate will work on computing potential energy surfaces of organic reactions under pressure using the eXtreme Pressure-Polarizable Continuum Model (XP-PCM) method. Tunnelling probability calculations and solid-state calculations may also be involved. The project may also involve collaboration with Prof. Roberto Cammi at University of Parma, Italy, for the development of the XP-PCM method.

To apply, follow the instructions here:

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