MSCA-PF Supervision in Computational Catalysis (DFT/ML)

I am looking for highly motivated candidates to jointly develop a Marie Skłodowska-Curie Postdoctoral Fellowship (MSCA-PF) proposal in the field of computational catalysis.

The research will focus on oxide–metal interfaces, particularly ceria-based systems, addressing key challenges in CO₂ hydrogenation and methane activation. The project will combine state-of-the-art computational methods, including periodic DFT, hybrid functionals, machine learning-assisted structure search (e.g., GOFEE), and microkinetic modeling, to uncover reaction mechanisms and active sites under realistic conditions.

A strong emphasis will be placed on theory–experiment integration through close collaboration with experimental groups using operando techniques (AP-XPS, DRIFTS, STM), enabling validation of theoretical predictions.

The candidate will benefit from access to high-performance computing resources (e.g., MareNostrum), advanced workflows (NEB, MLFF), and an interdisciplinary research environment. I offer hands-on supervision, support in proposal writing, and structured training aligned with MSCA requirements (career development, transferable skills, and international visibility).

Ideal candidates have a background in computational chemistry, surface science, catalysis, or related fields, with interest in developing an independent research profile within an internationally collaborative framework.