The CHARISMA H2020 project, an EMMC related initiative, organises the webinar on
"Computational chemistry as the missing piece in the characterisation puzzle of biological mineralisation"
DEC 2, 2022 / 11:00-12:00 CET / online
Prof. Dr. Frederik Tielens from Vrije Universiteit Brussel (VUB) will expand upon a study focusing on calcium oxalate and hydroxyapatite in the context of chemistry of life, materials chemistry and computational chemistry. The webinar attendees will have the opportunity to learn more about how to model a surface(s) of hydroxyapatite and analyse the physicochemical properties using the methods of quantum chemistry (periodic DFT).
The session will cover
Modelling of solids (Biological mineralization)
Frist principle computational techniques (DFT)
Calculation of vibrational spectra (IR and Raman)
Who should attend?
Physical Chemists
Nephrologists
Spectroscopists
Computational Chemists
