Advanced experimental and theoretical spectroscopy
Die Forschung in der Manganas-Gruppe konzentriert sich auf die Entwicklung und Anwendung fortgeschrittener experimenteller und theoretischer spektroskopischer Methoden zur Untersuchung heterogener katalytischer Reaktionen.
Die Identifizierung katalytisch aktiver Strukturen oder Zwischenprodukte in der homogenen und heterogenen Katalyse ist eine große Herausforderung. Es ist bekannt, dass selbst für industriell führende katalytische Prozesse ein begrenztes Verständnis über die katalytische Aktivität der arbeitenden Katalysatoren sowie der an den Katalysemechanismen beteiligten katalytischen Zwischenprodukte besteht. Solche "fehlenden" Informationen sind jedoch für die Gestaltung neuer Funktionsmaterialien unerlässlich. Vor diesem Hintergrund haben wir ein gemeinsames Projekt mehrerer Gruppen und Abteilungen des Instituts entwickelt, das ein spektroskopisches und reaktives Verständnis der materialwissenschaftlichen Prozesse zum Ziel hat.
Dr. Dimitrios Manganas
- 2018
- Gruppenleiter am Max-Planck-Institut für Kohlenforschung
- 2014-2017
- Gruppenleiter am MPI für Chemische Energiekonversion
- 2011-2013
- Postdoc am MPI für Bioanorganische Chemie; heute MPI CEC
- 2007-2009
- Postdoc an der Universität Bonn
- 2007
- Ph.D. (Chemie) an der University of Athens, Griechenland
- 2004
- M. Sc. (Chemie) an der University of Athens, Griechenland
- 2002
- Diplom (Chemie), University of Athens, Griechenland
- 2007
- HPC-EUROPA scholarship for research stay (University of Barcelona, ES)
- 2004-2006
- Marie Curie researcher fellowship (University of Leiden, NL)
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- Kubas, A., Berger, D., Oberhofer, H., Maganas, D., Reuter,K., Neese, F., Surface Adsorption Energetics Studied with “Gold Standard”Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110).J. Phys. Chem. Let., 7, 4207-4212,(2016).
- Maganas, D., Trunschke, A., Schlogl, R., Neese, F., A unifiedview on heterogeneous and homogeneous catalysts through a combination ofspectroscopy and quantum chemistry. FaradayDiscussions, 188, 181-197, (2016).
- Van Kuiken, B. E., Hahn, A. W., Maganas, D., DeBeer, S.,Measuring Spin-Allowed and Spin-Forbidden d–d Excitations in Vanadium Complexeswith 2p3d Resonant Inelastic X-ray Scattering. Inorg. Chem., 55, 11497-11501, (2016).
- Atanasov, M., Aravena, D., Suturina, E., Bill, E., Maganas,D., Neese, F., First principles approach to the electronic structure, magneticanisotropy and spin relaxation in mononuclear 3d-transition metal singlemolecule magnets. Coord. Chem. Rev., 289,177-214, (2015).
- Jiang, S. D., Maganas, D., Levesanos, N., Ferentinos, E.,Haas, S., Thirunavukkuarasu, K., Krzystek, J., Dressel, M., Bogani, L., Neese,F., Kyritsis, P., Direct Observation of Very Large Zero-Field Splitting in aTetrahedral (NiSe4) Coordination Complex. J. Am. Chem. Soc., 137, 12923-12928, (2015).
- Suturina, E. A., Maganas, D., Bill, E., Atanasov, M., Neese,F., Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2-Single Molecule Magnets: An ab Initio Ligand Field Study. Inorg. Chem, 54,9948-9961, (2015).
- Maganas, D., Roemelt, M., Weyhermuller, T., Blume, R.,Havecker, M., Knop-Gericke, A., DeBeer, S., Schlögl, R., Neese, F., L-edgeX-ray absorption study of mononuclear vanadium complexes and spectralpredictions using a restricted open shell configuration interaction ansatz. Phys. Chem. Chem. Phys., 16, 264-76,(2014).
- A combined DFT and restrictedopen-shell configuration interaction method includingspin-orbit coupling: Application to transition metal L-edge X-ray absorptionspectroscopy. M. Roemelt, D. Maganas, S. DeBeer and F. Neese, J. Chem. Phys.,138, 204101 (2013).
- Maganas, D., Roemelt, M., Havecker, M., Trunschke, A.,Knop-Gericke, A., Schlögl, R., Neese, F., First principles calculations of thestructure and V L-edge X-ray absorption spectra of V2O5using local pair natural orbital coupled cluster theory and spin-orbit coupledconfiguration interaction approaches. Phys.Chem. Chem. Phys., 15, 7260-76, (2013).
- Theoretical Analysis of the SpinHamiltonian Parameters in CoIIS4 Complexes, Using Density Functional Theory and Correlated ab initio Methods.D. Maganas, S., Sottini, P., Kyritsis and F. Neese., Inorg.Chem., 50 8741-8 (2011).
Full publications list on Researcher ID
Forschungsthemen
- Theoretical X-ray spectroscopy
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Theoretical X-ray spectroscopy
With the aim to uniquely correlate spectroscopic property to electronic structure and geometric property, we are working closely with the groups of Mossbauer & MCD (Dr. Eckhard Bill) and X-Ray spectroscopy (Prof. Dr. Serena DeBeer) as well as with the heterogeneous reactions department (Prof. Dr. Robert Schlögl) and operate over the entire spectroscopic energy scale in order to evaluate unique spectroscopic signatures of transition metal complexes and materials in both equilibrium and under operando conditions.
This requires to use methods that do not belong in the stanard arsenal of quantum chemistry. As an example we have recently shown that the DFT Restricted Open-Shell Configuration Interaction with Singles (ROCIS) method[1] can succesfully treat the metal L-edge problem on classes of molecular systems from transition metal compounds up to polymetallic clusters with several 100s of atoms.1 In this respect we have explored this methodology to treat the metal L-edge problem on various close and open shell compounds and polymetallic clusters.[2-4]
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