• F. de Jong, M. Feldt, J. Feldt and , Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics, Phys. Chem. Chem. Phys.  20, 14537-14544 (2018)
  • Q. M. Phung, M. Feldt,  and , Towards Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach, J. Chem. Theory Comput.  14, 2446–2455 (2018)
  • O. Caldararu, M. Feldt, D. Cioloboc, M. van Severen, K. Starke, R. A. Mata, E. Nordlander and U. Ryde, QM/MM study of the reaction mechanism of sulfite oxidase, Scientific Reports 8, 4684 (2018)


  • T. H. Meyer, W. Liu, M. Feldt, A. Wuttke, R. A. Mata and L. Ackermann, Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation, Chem. Eur. J. 23, 5443-5447 (2017)
  • S. Nakanowatari, R. Mei, M. Feldt and L. Ackermann, Cobalt(III)-Catalyzed Hydroarylation of Allenes via C-H Activation, ACS Catalysis 7, 2511-2515 (2017)


  • W. Liu, S. C. Richter, R. Mei, M. Feldt and L. Ackermann, Synergistic Heterobimetallic Manifold for Expedient Manganese(I)-Catalyzed C-H Cyanation, Chem. Eur. J. 22, 17958-17961 (2016)
  • U. Ryde, G. Dong, J. Li, M. Feldt and R. A. Mata, Computational Studies of Molybdenum and Tungsten Enzymes, chapter in book: Molybdenum and Tungsten Enzymes : Spectroscopic and Theoretical Investigations, Editors: R. Hille, C. Schulzke, M. L. Kirk, (Sept 2016)
  • D. Zell, Q. Bu, M. Feldt and L. Ackermann, Mild C-H/C-C Activation by (Z)-Selective Cobalt-Catalysis, Angew. Chem. Int. Ed. 55, 7408-7412 (2016)


  • J. Li, M. Andrejić, R. A. Mata and U. Ryde, A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W, Eur. J. Inorg. Chem. 21, 3580-3589 (2015)


  • M. Andrejić and R. A. Mata, Local hybrid QM/QM calculations of reaction pathways in metallobiosites , J. Chem. Theory Comput. 10, 5397-5404 (2014)
  • M. Andrejić, U. Ryde, R. A. Mata and P. Söderhjelm, Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems, Chem. Phys. Chem. 15, 3270-3281 (2014)
  • M. van Severen, M. Andrejić, J. Li, K. Starke, R. A. Mata, E. Nordlander, U. Ryde, A quantum-mechanical study of the reaction mechanism of sulfite oxidase, J. Biol. Inorg. Chem. 7, 1165-1179 (2014)
  • P. Mikulskis, D. Cioloboc, M. Andrejić, S. Khare, J. Brorsson, S. Genheden, R. A. Mata, P. Söderhjelm, U. Ryde, Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies, J. Comput. Aided. Mol. Des. 28, 375-400 (2014).


  • M. Andrejić and R. A. Mata, Study of ligand effects in aurophilic interactions using local correlation methods , Phys. Chem. Chem. Phys. 15, 18115-18122 (2013)