Javier Cerezo
@jcerezochem.bsky.social
Theoretical chemist with focus on photophysics working at @um.es
Reposted by Javier Cerezo
Giacomo Prampolini gives a nice overview of quantum mechanically derived force fields for electronic excitation energies. Joyce 3.0 is described here: doi.org/10.26434/che...
JOYCE3.0: A General Protocol for the Specific Parameterization of Accurate Intramolecular Quantum Mechanically Derived Force-Fields
While the intrinsically multi-scale nature of most advanced materials necessitates the use of cost-effective computational models based on classical physics, a reliable description of the structure an...
doi.org
January 14, 2025 at 9:05 AM
Giacomo Prampolini gives a nice overview of quantum mechanically derived force fields for electronic excitation energies. Joyce 3.0 is described here: doi.org/10.26434/che...