Why do near-identical Fe(III)-azido complexes exhibit different photoreactivity profiles? Linking spin states and key normal modes to wavelength-dependent photoreductive and photooxidative reaction p...

Theoretical chemistry with focus on biological electron transfer.

Spin Hamiltonian parameters of an iron(II) phthalocyanine are obtained by pNMR, THz-EPR, and quantum chemical calculations. Large zero field splitting and the peculiar g-tensor pattern originate from...

A study probing quantum phenomena in brain neurons could provide fresh insight into how our brains function

In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

The magnetic behavior of endohedrally transition-metal-doped tetrel clusters Sn12TM (TM = Cr, Mn, Fe) was investigated using a combined experimental and theoretical approach. Based on an improved expe...