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Current research
I'm currently developing and using a combination of ab initio methodologies (DFT), machine learning models and automation (Atomate2) to do high-throughput exploration of new materials for Lithium solid electrolytes.
Past research
During my PhD thesis (2020-2023), I studied the influence of the environment in complex spin architectures. I focused on open-shell environments in the fields of Organic and Inorganic Chemistry, using wavefunctions-based methods (ab initio, model Hamiltonians).
Spinmerism
It can be seen as a direct analogue of mesomerism (involving charge degrees of freedom) for spin-degrees of freedom with entanglement in between two local sub-parts of a molecule. It was evidenced theoretically in complexes based on verdazyl ligands with a spin crossover metal center). It is currently explored by experimental groups.
It presents applications towards molecular spin-qubits applications and deepens our understanding of molecular magnetism (e.g. spin couplings, Tanabe-Sugano diagrams...).
Singlet Fission
Through a model Hamiltonian-based study, we qualitatively explored the importance of environments in Singlet Fission. We focused on the so-defined ”thermodynamic condition”, and highlighted the flaws of the ”single chromophore” approximation broadly used in the experimental and theoretical community.
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