Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

por Zobel, J. Patrick, Kruse, Ayla, Baig, Omar, Lochbrunner, Stefan, Bokarev, Sergey I., Kühn, Oliver, González, Leticia, Bokareva, Olga S.
Publicado 2023

Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex I: synthesis, spectroscopy and static quantum chemistry

por Dorn, Matthias, Kalmbach, Jens, Boden, Pit, Kruse, Ayla, Dab, Chahinez, Reber, Christian, Niedner-Schatteburg, Gereon, Lochbrunner, Stefan, Gerhards, Markus, Seitz, Michael, Heinze, Katja
Publicado 2021

Janus-type emission from a cyclometalated iron(iii) complex

por Steube, Jakob, Kruse, Ayla, Bokareva, Olga S., Reuter, Thomas, Demeshko, Serhiy, Schoch, Roland, Argüello Cordero, Miguel A., Krishna, Athul, Hohloch, Stephan, Meyer, Franc, Heinze, Katja, Kühn, Oliver, Lochbrunner, Stefan, Bauer, Matthias
Publicado 2023