Group Members

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 (, NwChem, Gamess, Mopac (2016).


  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