Publications - Dr. Milica Feldt

26. K. Schwedtmann, M. Quest, B. J. Guddorf, J. Keuter, A. Hepp, M. Feldt, J. Droste, M. R. Hansen and F. Lips, Reactivity of the Bicyclic Amido-Substituted Silicon(I) Ring Compound Si4N(SiMe3)Mes4 with FLP-type Character, Chem. Eur. J. DOI: 10.1002/chem.202103101, (2021). 
25. P. Löwe, M. Feldt, M. B. Röthel, L. F. B. Wilm and F. Dielmann, Thiophosphonium{Alkyne Cycloaddition Reactions: A Heavy Congener of the Carbonyl{Alkyne Metathesis, Inorg. Chem. 60, 14509-14514 (2021).
24. J. Keuter, A. Hepp, C. G. Daniliuc, M. Feldt and F. Lips, Cycloadditions with a Stable ChargeSeparated Cyclobutadiene-type Amido-Substituted Silicon Ring Compound, Angew. Chem. Int. Ed. DOI: 10.1002/anie.202104341, (2021).
23. B. J. Guddorf, M. Feldt, A. Hepp, C. G. Daniliuc and F. Lips, Reactivity of an NHC-coordinated Trisilacyclopropylidene with Transition Metal Carbonyl Compounds,  Organometallics 39, 4387-4394, (2020)
22. M. Feldt and A. Brown, Assessment of Local Coupled Cluster Methods for Excited States of BODIPY/AzaBODIPY Families, J. Comput. Chem. 42, 144-155 (2021).
21. M. Feldt, C. Mart´ın-Fern´andez and J. N. Harvey, Energetics of Non-Heme Iron Reactivity: Can Ab Initio Calculations Provide the Right Answer?, Phys. Chem. Chem. Phys., 22, 23908-23919 (2020)
20. G. Roos, J. Ol´ah, R. Ingle, R. Kobayashi and M. Feldt, Online conferences { towards a new (virtual) reality, Comput. Theor. Chem. 1189, 112975, (2020)
19. P. Löwe, M. Feldt, M. A. Wünsche, L. F. B. Wilm and F. Dielmann, Oxophosphonium{Alkyne Cycloaddition Reactions: Reversible Formation of 1,2-Oxaphosphetes and Six-membered Phosphorus Heterocycles, JACS 21, 9818-9826 (2020
18. Q. M. Phung, C. Mart´ın-Fern´andez, J. N. Harvey and M. Feldt, Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes, J. Chem. Theory Comput. 15, 4297-4304 (2019).
17. M. Feldt, Q. M. Phung, K. Pierloot, R. A. Mata and J. N. Harvey, Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes, J. Chem. Theory Comput. 15, 922-937 (2019)
16. M. Feldt and R. A. Mata, Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems, J. Chem. Theory Comput. 14, 5192-5202 (2018). 
15. A. Wuttke, M. Feldt and R. A. Mata, All That Binds is Not Gold - The Relative Weight of Aurophilic Interactions in Complex Formation, J. Phys. Chem. A 122, 6918-6925 (2018)
14. F. de Jong, M. Feldt, J. Feldt and J. N. Harvey, Modelling absorption and emission of a mesoaniline{BODIPY based dye with molecular mechanics, Phys. Chem. Chem. Phys. 20, 14537-14544 (2018)
13. Q. M. Phung, M. Feldt J. N. Harvey and K. Pierloot, 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)
12. 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).
11. 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)
10. 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).
9. 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)
8. 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, (2016)
7. D. Zell, Q. Bu, M. Feldt and L. Ackermann, Mild C{H/C{C Activation by (Z)-Selective CobaltCatalysis, Angew. Chem. Int. Ed. 55, 7408-7412 (2016).
6. J. Li, M. Andreji´c, R. A. Mata and U. Ryde, A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W, European Journal of Inorganic Chemistry, 21, 3580-3589 (2015)
5. M. Andreji´c and R. A. Mata, Local hybrid QM/QM calculations of reaction pathways in metallobiosites, J. Chem. Theory Comput. 10, 5397-5404 (2014)
4. M. Andreji´c, 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).
3. M. van Severen, M. Andreji´c, J. Li, K. Starke, R. A. Mata, E. Nordlander and U. Ryde, A quantummechanical study of the reaction mechanism of sulfite oxidase, Journal of Biological Inorganic Chemistry 7, 1165-1179 (2014)
2. P. Mikulskis, D. Cioloboc, M. Andreji´c, S. Khare, J. Brorsson, S. Genheden, R. A. Mata, P. S¨oderhjelm and 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)
1. M. Andreji´c and R. A. Mata, Study of ligand effects in aurophilic interactions using local correlation methods, Phys. Chem. Chem. Phys. 15, 18115-18122 (2013).