Research Group
GROUP FOR THEORETICAL INORGANIC CHEMISTRY
Prof. Maja Gruden-Pavlović

Group Members

• Maja Gruden-Pavlović, PhD, full professor, University of Belgrade - Faculty of Chemistry
• Matija Zlatar, PhD, senior research associate, Univeristy of Belgrade - Institute of Chemistry, Technology and Metallurgy
• Stepan Stepanović, PhD, research associate, Univeristy of Belgrade - Institute of Chemistry, Technology and Metallurgy
• Filip Vlahović, PhD, research associate, Innovative Center of the Faculty of Chemistry, Belgrade 

Equipment Used in Research

Computer cluster (224 CPU Intel Nehalem cores; 28 nodes, 8 cores each, 24 GB RAM, 500 GB HDD) with software packages: ADF (versions 2013, 2014, 2017), Orca (4.0.1.2), NwChem, Gamess, Mopac (2016).

Publications

1. Swart, M., Gruden, M. (2016). Spinning around in transition-metal chemistry. Accounts of Chemical Research, 49(12), 2690-2697. doi: 10.1021/acs.accounts.6b0027
2. Chen, J., Stepanovic, S., Draksharapu, A., Gruden, M., Browne, W.R. (2018). A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol. Angewandte Chemie - International Edition, 57(12), 3207-3211. doi: 10.1002/anie.201712678
3. Wang, L., Zlatar, M., Vlahović, F., Demeshko, S., Philouze, C., Molton, F., Gennari, M., Meyer, F., Duboc, C., Gruden, M. (2018) Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes. Chemistry - A European Journal, 24 (20), 5091-5094. doi: 10.1002/chem.201705989
4. Stepanovic, S., Zlatar, M., Swart, M., Gruden, M. (2019). The irony of manganocene - an interplay between the Jahn-Teller effect and close lying electronic and spin states. Journal of Chemical Information and Modeling, 59(5), 1683-2508. doi:10.1021/acs.jcim.8b00870
5. Gruden, M., Zlatar, M. (2020). What is the nature of bonding in [Fe(CO)₃(NO)]^- and [Fe(CO)₄]^2-? Theoretical Chemistry Accounts, 139(7), 126

Collaboration

• Prof. Marcel Swart, University of Girona, Spain
  https://www.marcelswart.eu/
• Prof. Wesley Browne, University of Groningen, The Netherlands
  https://www.rug.nl/staff/w.r.browne/
• Prof. Marcus Elstner, Karlsruher Institut für Technologie, Germany
  https://www.ipc.kit.edu/tcb/
• Prof. Carole Duboc, Université Grenoble Alpes, France
  https://dcm.univ-grenoble-alpes.fr/membre/carole-duboc
• Dr. Pablo Garcia-Fernandez, Department CITIMAC, Faculty of Science, University of Cantabria, Spain
  https://personales.unican.es/garciapa/index.html
• Prof. Qiang Cui, Boston University, USA
  https://www.bu.edu/chemistry/faculty/cui/