PhD Position in Computational Chemistry for Iron-NHC Sensitizers in Nancy, France Laboratoire de Physique et Chimie Théoriques in France

Open PhD position in computational chemistry at the Laboratoire de Physique et Chimie Théoriques (LPCT), Nancy, France, in collaboration with the University of Ferrara (Italy).

The project focuses on the computational design of iron(II)–NHC sensitizers for dye-sensitized solar cells, with the goal of replacing scarce and toxic ruthenium-based dyes with more abundant iron complexes. The research sits at the interface of theoretical chemistry, photophysics, photochemistry, and sustainable energy.

The work will use DFT, TD-DFT, and advanced wavefunction methods, including CASSCF-based orbital localization, to study excited-state properties, relaxation pathways, metal-ligand orbital mixing, and charge injection at dye–TiO2 interfaces. The project aims to develop predictive computational tools for next-generation photovoltaic sensitizers.

Eligibility highlights: applicants should hold a Master’s degree in chemistry or physics, have a strong background in quantum chemistry and theoretical methods for ground and excited states, and understand photochemistry/photophysics. Programming experience in Python or Fortran is desirable, and strong written and spoken English is required.

Funding: the position is fully funded for 3 years with an approximate salary of €38,000 gross/year, plus access to the French social security system.

Application window: the expected start date is between October and December 2026. Interested candidates should contact the PhD advisors directly by email.

Contacts: Mariachiara Pastore ([email protected]) and Xavier Assfeld ([email protected]).