DC7: New methods for predicting chiro-optical response and ligand effects in MPCs
Organization:
UTrieste
Tematic area:
Chemistry, Computational Materials Science, Physics
Description
Develop TDDFT/DFT methods for chiroptical response in periodic systems; accelerate sampling of ligand flexibility; simulate ECD/VCD spectra to support WP1–WP2 experiments.
Contacts and people
MS
Prof. Mauro Stener (UTS)
Supervisor
AF
Dr. Alessandro Fortunelli (CNR)
Co-supervisor