The Quantum Chemistry group of the URV (Taragona, Spain) offers 
two PhD grants.

1. Modeling Fundamental Properties and Applications of Molecular 
Metal Oxides, Carbon Nanostructures and their Hybrids.

- Characterization of the structure and the physico-chemical properties, 
as well as the reactivity, of new carbon materials, focusing on new 
lanthanide and actinide-based endohedral metallofullerenes.

- Modeling of electrocatalytically activated environmental-benign and high 
value-added processes, such as NRR, ORR, OER and HER, using molecular 
oxides, carbon nanostructures or their hybrids.

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2. Non-orthogonal configuration interaction: Code development and 
applications

- Further developing the massively parallel and GPU accelerated GronOR 
code for non-orthogonal configuration interaction.

- Applying the NOCI to electron and energy transfer processes in organic 
materials.

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Please, contact Prof. Rodriguez-Fortea (antonio.rodriguezf_at_urv.cat)
or Prof. de Graaf (coen.degraaf_at_urv.cat) for further information. 

Deadline for application: October 15, 2024