PostDoc - High-pressure computational organic chemistry (Closed)

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 modelled 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.

• Contract duration: 1 year (possibility to extend up to 2 years)
• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

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.

Interested candidates should send an up-to-date CV, a statement of interest, and the contact information of 2-3 references.

The candidate should explain in the statement how his/her background and/or interest align with the project.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2023/43
• Application deadline: 2023/04/21
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (40%)
• Adequacy of the candidate’s scientific background to the project (40%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.

This project has received funding from the Spanish Government’s grant program “Proyectos de Generación de Conocimiento” under grant number PID2021-123573NA-I00