Research Assistant position in "Designing organic molecules for reversible charge-to-spin conversion"
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Organic molecular magnetism is a rapidly evolving field that offers exciting applications in areas ranging from qubits to chemical synthesis. However, the currently available molecular architectures exploit only a fraction of the available chemical space, and consequently, the potential of organic magnetism is somehow constrained. Current efforts in our group aim at remedying this and focus on establishing a general and reversible approach to introduce magnetic properties in broader families of organic molecules. For this, we employ a concerted experimental and computational approach. Building on ongoing studies at the group, in this project you will use computational chemistry methods to i) characterise diradical formation in a series of biologically active organic molecules and ii) assess the diradical character role in the molecular biological function.
To that end you will employ sophisticated density functional and wavefunction-based electronic structure methods applied to multistate models of increasing complexity: from the isolated molecule, to solvated systems, to protein-molecule complexes. At the latter stage, using reported crystal structures, molecular dynamics will also be employed to describe possible radical-based chemical reactivity between the molecule and nearby protein residues. Across the multiple targeted molecules, structure-property correlations will be drawn to propose clear design strategies and obtain tuneable diradical character.
Your work will be carried out in close contact with results obtained from EPR and magnetometry characterisation techniques. Depending on your preferences, you will also be able to employ spin Hamiltonians to model the experimental magnetic data.
The candidate is expected to have a good knowledge of organic chemistry, quantum mechanics and electronic structure theory of molecules, as well as excellent oral and written communication skills in English.
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