Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM

von Calcagno, Francesco
Veröffentlicht in: Journal of computational chemistry (2024)

In Silico Chemical Experiments in the Age of AI From Quantum Chemistry to Machine Learning and Back

von Aldossary, Abdulrahman
Veröffentlicht in: Advanced materials (Deerfield Beach, Fla.) (2024)

Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM

von Avagliano, Davide
Veröffentlicht in: Journal of computational chemistry (2022)