Quantum mechanical study of transition metal hydrides Comparison of determined molecular properties with experimental data

von Vavrečka, Adam
Veröffentlicht in: Journal of computational chemistry (2024)

The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22 Ab initio, DFT, and semiclassical MNDO-MD simulat...

von Fatková, Kateřina
Veröffentlicht in: Journal of computational chemistry (2023)