Ab initio study of the energy level alignment at semiconductor/organic interface: Coadsorption of acceptor and donor ligands with organic dyes

The windmill, the dragon, and the frog: geometry control over the spectral, magnetic, and electrochemical properties of cobalt phthalocyanine regioisomers

“…Ab initio density functional theory (DFT) calculations 18 can address many important aspects, such as structurally induced effects on the magnetic, optical, and subsequently catalytic characteristics of CoPcs. 7,19 In the context of aggregation-induced deactivation of CoPc catalysts, computational modelling 20,21 can provide valuable insights into the mutual arrangement of the metal phthalocyanine molecules, opening a pathway for improving the catalytic performance.…”