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Scientific interests:

• Ab initio wave function based methods for calculating the electronic structure of well-defined dⁿ and fⁿ configured open-shell complexes.
• Ligand field theory for mononuclear and dinuclear complexes is based on the ab inito method (AILFT) – application and further development.
• Correlations between the electronic and geometric structure and the magnetic and spectroscopic properties as a hand tool for predictions
• Coupling between nuclei and electrons – Jahn-Teller and Pseudo-Jahn Teller coupling effects and their influence on the structure, magnetic and spectroscopic properties.
• In connection with the ORCA program development group (F.Neese, F.Wennmohs): Suggestions for the improvement and further development of the multi-reference correlation method for the description and prediction of the magnetic and spectroscopic properties of complexes of transition metals, lanthanides and actinides.
• The aim of the studies is to increase the magnetic anisotropy – the predominantly uniaxial magnetic moments, on the one hand, and to decouple the magnetic moments of the single spin centers on the other. Our calculations and analyzes concentrate on concrete systems in close cooperation with internal and external synthetic and spectroscopically oriented working groups.

Selected papers:

1. Bunting, P. C., Atanasov, M., Damgaard-Møller, E., Perfetti, M., Crassee, I., Orlita, M., Overgaard, J., van Slageren, J., Neese, F., & Long, J. R.
   A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state.
   Science, (2018) 362(6421): eaat7319
2. Moseley, D. H., Stavretis, S. E., Thirunavukkuarasu, K., Ozerov, M., Cheng, Y., Daemen, L. L., Ludwig, J., Lu, Z., Smirnov, D., Brown, C. M., Pandey, A., Ramirez-Cuesta, A. J., Lamb, A. C., Atanasov, M., Bill, E., Neese, F., & Xue, Z.-L.
   Spin–phonon couplings in transition metal complexes with slow magnetic relaxation.
   Nature Communications ( 2018), 9: 2572.
3. Neese, F., Atanasov, M., Bistoni, G., Manganas, D., & Ye, S.
   Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers.
   Journal of the American Chemical Society (2019), 141(7), 2814-2824.
4. Jung, J., Löffler, S. T., Langmann, J., Heinemann, F. W., Bill, E., Bistoni, G., Scherer, W., Atanasov, M., Meyer, K., & Neese, F.
   Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society (2020), 142(4), 1864-1870.
5. Saurabh Kumar Singh, Julien Eng, Mihail Atanasov, Frank Neese,
   Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective
   Coordination Chemistry Reviews 344 (2017) 2–25.

Guest professorships

• University of Bern (Prof.Dr.H.-U.Guedel), 1998;
• Fachbereich Chemie, Universitaet of Marburg (Prof.Dr.D.Reinen) 1999-2004;
• Anorganisch-chemisches Institut, Universität Heidelberg (Prof.Dr.P.Comba) 2005-2007;
• Departement de Chemie, Universite de Fribourg (Prof.C.A.Daul) 1998, 2004-2005;
• Paul-Scherrer Institut, Villigen, Schweiz (Dr.Philipp Tregenna-Piggot and Dr.Bernard Delley (2009-2010);
• Institut für Theoretische Chemie, University of Bonn (Prof.Dr.Frank Neese) (2010-2011).

Scientific leadership

• 2014-2017  group leader of the project group  “Molecular Magnetism” Max-Planck Institute für Chemische Energiekonversion.
• 2017  Group leader “Molecular Magnetism”  Max-Planck Institute für Chemische Energiekonversion. Since 2018  Group Leader Max-Planck Institute for Coal Research