Machine Learning-Corrected Simplified Time-Dependent DFT for Systems With Inverted Single-t-o-Triplet Gaps of Interest for Photocatalytic Water Splitting

von Curtis, Kevin
Veröffentlicht in: Journal of computational chemistry (2025)

Impact of Structure on Excitation Energies and S1-T1 Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet-Triplet Gaps

von Odonkor, Gideon
Veröffentlicht in: Journal of computational chemistry (2025)

Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites

von Dandu, Naveen K
Veröffentlicht in: Journal of computational chemistry (2018)