Jakub K. Sowa

Using machine-learned force fields trained on DFT data, we investigated the geometries adopted by organic ligands passivating a PbS nanocrystal. We demonstrated that the carboxylate ligands on the surface of the nanocrystal adopt a wide range of 'bridge' geometries and, using ML methods, investigated the corresponding ligand vibrational spectrum.

Using MD methods, we demonstrated that P3HT oligomers accumulate near the surface of their concentrated solutions and adopt conformational geometries driven by different affinities of the solvent with respect to the side chains and the backbone of the oligomers. We speculate that the structure established near the interface may propagate into the bulk and influence the properties of the entire film.

We showed how the Marcus and Landauer descriptions of charge transport through molecular junctions can be unified by introducing lifetime broadening into the conventional Marcus theory. We proposed two ways of doing so: one simpler but less accurate, and one more complex but also more reliable. Some of our theoretical predictions were tested within the QuEEN programme.

The Radical Pair mechanism, which relies on quantum-mechanical spin dynamics of correlated radicals, remains the leading hypothesis for the workings of magnetic-field sensing in migratory birds. It is typically thought that spin relaxation must inevitably lead to by disturbing the unitary evolution of the electron spins. We demonstrated theoretically that a certain mechanism of spin relaxation - singlet-triplet dephasing, which can arise due to fluctuations of the exchange and dipolar interactions - may in fact lead to substantial enhancements of the sensitivity of the radical pair compass.  

This research has been widely covered in the popular press including The Washington Post, you can read their take on it here.