DC10: Predictive modelling of asymmetric catalysis by chiral nanoclusters
Organization:
CNR
Tematic area:
Computational Chemistry
Description
Use DFT, sampling, and ML acceleration to model reaction mechanisms and enantioselectivity of chiral MPC catalysts; produce free-energy diagrams; correlate simulations with TUW catalytic tests.
Contacts and people
AF
Dr. Alessandro Fortunelli (CNR)
Supervisor
FM
Prof. Francesca Modugno (UNIPI)
Supervisor