Many molecular light-energy conversion processes in nature occur on an ultrafast (sub-picosecond) timescale, such as retinal light harvesting, optical switching of green and yellow fluorescent proteins, and nucleobase photoprotection. The conversion process often occurs at conical intersections, which are regions in molecular phase space characterized by degenerate potential energy surfaces...
Observing molecules in action through the recording of “molecular movies”, i.e., their spatiotemporal evolution during chemical dynamics, with atomic spatial and temporal resolution promises to revolutionize our understanding of the molecular sciences and to provide a time-dependent basis of chemistry. However, most real-world chemistry occurs at or near room temperature, yet the ultrafast...
The nucleobases photo-protection mechanism is at the heart of our genetic code stability: the electronic states produced by UV light absorption are rapidly converted to heat by internal conversion and safely dissipated to the environment before reactive pathways can occur. The precise understanding of photo-deactivation in these molecules and the involvement of potentially harmful trapping...
The role of the solvent in ultrafast processes has become a focus of interest for many researchers within femtochemistry and beyond. To interpret emerging time-resolved x-ray scattering experiments, we therefore need forward models that accurately predict scattering across the full range of momentum transfer, q. This talk will present new methods to correct finite simulation cell errors in...
The cellular prion protein (PrPC) is a membrane-bound glycoprotein found in the central nervous system of all mammal species and has emerged as an important copper binding protein. It is well established that the redox behaviour of copper bound to PrPC, plays an important role in both the physiological function of the protein, and in the pathogenesis of neurodegenerative diseases known as...
