PhD Position in Materials Simulations

A PhD Scholarship (FPI) within the research project “Computational Modelling of Complex Systems for Energy and Sustainability (CompPlex)”, reference PID2024-162840NB-I00 is available in the MolMatTC group, under the supervision of Profs. Juan Aragó and Joaquín Calbo at the University of Valencia, to work in the field of solid-state theoretical simulations. The research plan focuses on applying state-of-the-art theoretical methods within a multilevel approach to model and predict the structural and electronic properties of novel porous frameworks relevant to energy storage and conversion. Special emphasis will be placed on disentangling structure–property relationships to identify the most promising compositions for efficient charge transport. The theoretical work will be carried out in close collaboration with leading experimental groups, including Profs. Manuel Souto (CiQUS, USC) and Guillermo Mínguez Espallargas (ICMol, UV), experts in the synthesis and characterization of porous frameworks.