Postdoc opening (CLOSED)
March 8, 2023
High-pressure computational organic chemistry
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), and organic superconductor formation (>1000 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.
The position is 2 years. The starting date is flexible but preferably in summer/fall 2023. Interested candidates should send an up-to-date CV, a statement of interest, and the contact information of 2-3 references to Dr. Bo Chen (bo.chen@dipc.org). The candidate should explain in the statement how his/her background and/or interest align with the project. Review of applications will begin immediately. The position will remain open until a qualified candidate is found.
More details: http://dipc.ehu.es/join_us/April2023_Post-Doctoral-Contract_REF2023_43.pdf