In this case study we talk to Jakob Hein-Paar, a PhD student in the Michalchuk Group, Chemistry, who looked into the effects of phonons on the reactivity of energetic materials. My research deals with vibrational metallization of metal azides, a group of energetic materials or explosives, investigating energy transfer within their crystal structures. As “vibrational” implies, … Continue reading “What makes things go BOOM! – from vibrations to detonation”
Tag: crystal
Quantum chemical modelling of solids for optoelectronic applications
In this case study, we hear from Peter Russell (School of Chemistry), who has been utilising BlueBEAR to focus on the computational and theoretical modelling of novel solid-state materials. I am a first year PhD student in the Scanlon Materials Theory Group, based in the School of Chemistry. The group is focused on the computational … Continue reading “Quantum chemical modelling of solids for optoelectronic applications”