Principal Investigator:
Prof. Dr. Thomas Bredow
, Universität Bonn (Germany)
HPC Platform used:
JUQUEEN of JSC
Local Project ID:
hbn34
Ab initio calculations are carried out to study chemical processes and relaxation dynamics of water in its excited states upon photo-excitation. In this project, the researchers discovered an unusual non-grotthus-like proton transfer and a mixed localized and enhanced spin density distribution of solvated electron in water using combined Born-Oppenheimer molecular dynamics and time dependent density functional theory within periodic boundary condition. These investigations led to a deeper understanding of ultra-fast excited-state processes in fluids and are of general importance for physical chemistry of excited-state phenomena.
