Publications in peer-reviewed journals
61. E. K. Wieduwilt*, M. M. Hagemann, U. Ryde and E. D. Hedegård*, Mechanism Behind Oxidase Activity of Cellulose-Active AA10 Lytic Polysaccharide Monooxygenases, Inorganic Chemistry Frontiers, Accepted (2025).
60. E. D. Larsson*, P. Reinholdt, J. Kongsted and E. D. Hedegård*, Exact Two-Component Relativistic Polarizable Density Embedding, Journal of Chemical Theory and Computation, Accepted (2025).
59. K. J. M. Lundgren, L. Cao, M. Torbjörnsson, E. D. Hedegård and U. Ryde*, The CuB Site in Particulate Methane Monooxygenase May Be Used to Produce Hydrogen Peroxide, Dalton Transactions, 54 (2025), 3141–3156.
https://pubs.rsc.org/en/content/articlelanding/2025/dt/d4dt03301a
58. F. K. Jørgensen, H. J. Aa. Jensen and E. D. Hedegård*, Multiconfigurational Short-Range On-Top Pair-Density Functional Theory, Journal of Chemical Physics, 162 (2025), 034104.
https://pubs.aip.org/aip/jcp/article-abstract/162/3/034104/3331433
57. M. M. Hagemann, E. K. Wieduwilt, U. Ryde and E. D. Hedegård*, Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase: H₂O₂- versus O₂-Activation, Inorganic Chemistry, 63 (2024), 21929–21940.
https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c03221
56. E. D. Larsson*, F. K. Jørgensen, E. D. Hedegård, P. Reinholdt and J. Kongsted, Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems, Journal of Chemical Theory and Computation, 20 (2024), 3406–3412.
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00088
55. F. K. Jørgensen, M. G. Delcey and E. D. Hedegård*, Perspective: Multiconfigurational Wave Function Methods in Bio-Inorganic Chemistry, Physical Chemistry Chemical Physics, 26 (2024), 17443–17455.
https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01297f/unauth
54. E. K. Wieduwilt, L. Lo Leggio and E. D. Hedegård*, A Frontier-Orbital View of the Initial Steps of Lytic Polysaccharide Monooxygenase Reactions, Dalton Transactions, 53 (2024), 5796–5807.
https://pubs.rsc.org/en/content/articlelanding/2024/dt/d3dt04275h/unauth
53. M. M. Hagemann, E. K. Wieduwilt and E. D. Hedegård*, Understanding the Initial Events of the Oxidative Damage and Protection Mechanisms of the AA9 Lytic Polysaccharide Monooxygenase Family, Chemical Science, 15 (2024), 2558–2570.
https://pubs.rsc.org/en/content/articlehtml/2024/sc/d3sc05933b
52. E. D. Larsson, P. Reinholdt, E. D. Hedegård and J. Kongsted*, Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model, Journal of Physical Chemistry B, 127 (2023), 9905–9914.
https://pubs.acs.org/doi/10.1021/acs.jpcb.3c05029
51. M. Jansen, P. Reinholdt, E. D. Hedegård and C. König*, Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra, Journal of Physical Chemistry B, 127 (2023), 5689–5703.
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c02540
50. M. Torbjörnsson, M. M. Hagemann, U. Ryde and E. D. Hedegård*, Histidine Oxidation in Lytic Polysaccharide Monooxygenase, JBIC Journal of Biological Inorganic Chemistry, 28 (2023), 317–328.
https://link.springer.com/article/10.1007/s00775-023-01993-4
49. J. Creutzberg and E. D. Hedegård*, A Method to Capture the Large Relativistic and Solvent Effects on the UV-vis Spectra of Photo-Activated Metal Complexes, Physical Chemistry Chemical Physics, 25 (2023), 6153–6163.
https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04937f
48. M. M. Hagemann and E. D. Hedegård*, Molecular Mechanism of Substrate Oxidation in Lytic Polysaccharide Monooxygenases: Insight from Theoretical Investigations, Chemistry – A European Journal, 29 (2023), e202202379.
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202202379
47. F. K. Jørgensen, P. Reinholdt, E. D. Hedegård and J. Kongsted*, Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model, Journal of Chemical Theory and Computation, 18 (2022), 7384–7393.
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.2c00829
46. J. Creutzberg and E. D. Hedegård*, New Relativistic Quantum Chemical Methods for Understanding Light-Induced Therapeutics, Dalton Transactions, 51 (2022), 16055–16064.
https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt02233h/unauth
45. F. K. Jørgensen, E. K. Kjellgren, H. J. Aa. Jensen and E. D. Hedegård*, Multiconfigurational Short-Range Density Functional Theory for Nuclear Magnetic Resonance Shielding Constants with Gauge-Including Atomic Orbitals, Journal of Chemical Physics, 157 (2022), 164106.
https://pubs.aip.org/aip/jcp/article-abstract/157/16/164106/2841940
44. J. Hellmers, E. D. Hedegård and C. König*, Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase, Journal of Physical Chemistry B, 129 (2022), 5400–5412.
https://doi.org/10.1021/acs.jpcb.2c02883
43. J. Creutzberg and E. D. Hedegård*, Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks, Journal of Chemical Theory and Computation, 18 (2022), 3671–3686.
https://doi.org/10.1021/acs.jctc.1c01249
42. J. N. McPherson, C. J. Miller, C. Wegeberg, Y. Chang, E. D. Hedegård, E. Bill, T. D. Waite and C. J. McKenzie*, Cooperative Co-Activation of Water and Hypochlorite by a Non-Heme Diiron(III) Complex, Journal of the American Chemical Society, 143 (2021), 15400–15412.
https://doi.org/10.1021/jacs.1c07669
41. C. Wegeberg, M. L. Skavenborg, A. Liberato, W. Browne, E. D. Hedegård and C. J. McKenzie*, Cis Donor and Second Coordination Sphere Tuning of the Oxidative Potency Towards C–H vs Water Oxidation by Aqueous Non-Heme Iron(IV)Oxo Complexes, Inorganic Chemistry, 60 (2021), 1975–1984.
https://doi.org/10.1021/acs.inorgchem.0c03441
40. Y. A. Theibich, S. P. A. Sauer, L. Lo Leggio and E. D. Hedegård*, Estimating the Accuracy of Calculated Electron Paramagnetic Resonance Hyperfine Couplings for a Lytic Polysaccharide Monooxygenase, Computational and Structural Biotechnology Journal, 19 (2021), 555–567.
https://doi.org/10.1016/j.csbj.2020.12.014
39. A. McEvoy, J. Creutzberg, R. K. Singh, M. J. Bjerrum and E. D. Hedegård*, The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase, Chemical Science, 12 (2021), 352–362.
https://doi.org/10.1039/D0SC05262K
38. J. Creutzberg and E. D. Hedegård*, Investigating the Influence of Relativistic Effects on Absorption Spectra for Platinum Complexes with Light-Activated Activity Against Cancer Cells, Physical Chemistry Chemical Physics, 22 (2020), 27013–27023.
https://doi.org/10.1039/D0CP05143H
37. J. M. H. Olsen, S. Reine, O. Vahtras, E. Kjellgren, P. Reinholdt, K. O. H. Dundas, X. Li, J. Cukras, M. Ringholm, E. D. Hedegård, R. Di Remigio, N. H. List, R. Faber, B. N. C. Tenorio, R. Bast, T. B. Pedersen, Z. Rinkevicius, S. P. A. Sauer, K. V. Mikkelsen, J. Kongsted, S. Coriani, K. Ruud, T. Helgaker, H. J. Aa. Jensen and P. Norman*, Dalton Project: A Python Platform for Molecular- and Electronic-Structure Simulations of Complex Systems, Journal of Chemical Physics, 152 (2020), 214115.
https://doi.org/10.1063/1.5144298
36. T. Saue⋆, R. Bast, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher, I. A. Aucar, R. Di Remigio, K. G. Dyall, E. Eliav, E. Fasshauer, T. Fleig, L. Halbert, E. D. Hedegård, B. Helmich-Paris, M. Iliaš, C. R. Jacob, S. Knecht, J. K. Laerdahl, M. L. Vidal, M. K. Nayak, M. Olejniczak, J. M. H. Olsen, M. Pernpointner, B. Senjean, A. Shee, A. Sunaga and J. N. P. van Stralen, The DIRAC Code for Relativistic Molecular Calculations, Journal of Chemical Physics, 152 (2020), 204104.
https://doi.org/10.1063/5.0004844
35. E. D. Larsson, G. Dong, V. Veryazov, U. Ryde and E. D. Hedegård*, Is Density Functional Theory Accurate for Lytic Polysaccharide Monooxygenase Enzymes?, Dalton Transactions, 49 (2020), 1501–1512.
https://doi.org/10.1039/C9DT04486H
34. E. R. Kjellgren, E. D. Hedegård and H. J. Aa. Jensen*, Triplet Excitation Energies from Multiconfigurational Short-Range Density-Functional Theory Response Calculations, Journal of Chemical Physics, 151 (2019), 124113.
https://doi.org/10.1063/1.5119312
33. O. Caldararu, E. Oksanen, U. Ryde and E. D. Hedegård*, Mechanism of Hydrogen Peroxide Formation by Lytic Polysaccharide Monooxygenase, Chemical Science, 10 (2019), 576–586.
https://doi.org/10.1039/C8SC03980A
32. E. D. Hedegård*, J. Toulouse and H. J. Aa. Jensen*, Multiconfigurational Short-Range Density-Functional Theory for Open-Shell Systems, Journal of Chemical Physics, 148 (2018), 214103.
https://doi.org/10.1063/1.5013306
31. E. D. Hedegård* and U. Ryde, The Molecular Mechanism of Lytic Polysaccharide Monooxygenases, Chemical Science, 9 (2018), 3866–3880.
https://doi.org/10.1039/C8SC00426A
30. G. Dong, U. Ryde, H. J. Aa. Jensen and E. D. Hedegård*, Exploration of H₂ Binding to the [NiFe]-Hydrogenase Active Site with Multiconfigurational Density Functional Theory, Physical Chemistry Chemical Physics, 20 (2018), 794–801.
https://doi.org/10.1039/C7CP06767D
29. E. D. Hedegård*; and U. Ryde, Targeting the Reactive Intermediate in Polysaccharide Monooxygenases, Journal of Biological Inorganic Chemistry, 22 (2017), 1029–1037.
https://doi.org/10.1007/s00775-017-1480-1
28. J. M. H. Olsen* and E. D. Hedegård*, Modeling the Absorption Spectrum of the Permanganate Ion in Vacuum and in Aqueous Solution, Physical Chemistry Chemical Physics, 19 (2017), 15870–15875.
https://doi.org/10.1039/C7CP01194F
27. E. D. Hedegård*, R. Bast, J. Kongsted, J. M. H. Olsen and H. J. Aa. Jensen*, Relativistic Polarizable Embedding, Journal of Chemical Theory and Computation, 13 (2017), 2870–2880.
https://doi.org/10.1021/acs.jctc.7b00162
26. E. D. Hedegård* and U. Ryde*, Multiscale Modeling of Lytic Polysaccharide Monooxygenases, ACS Omega, 2 (2017), 536–545.
https://doi.org/10.1021/acsomega.6b00521
25. E. D. Hedegård*, Assessment of Oscillator Strengths with Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules, Molecular Physics, 115 (2017), 26–38.
https://doi.org/10.1080/00268976.2016.1177664
24. E. D. Hedegård* and M. Reiher*, Polarizable Embedding Density Matrix Renormalization Group, Journal of Chemical Theory and Computation, 12 (2016), 4242–4253.
https://doi.org/10.1021/acs.jctc.6b00476
23. M. Hubert, E. D. Hedegård and H. J. Aa. Jensen*, Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules, Journal of Chemical Theory and Computation, 12 (2016), 2203–2213.
https://doi.org/10.1021/acs.jctc.5b01141
22. S. Knecht*, E. D. Hedegård, S. Keller, A. Kovyrshin, Y. Ma, A. Muolo, C. J. Stein and M. Reiher*, New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Chimia, 70 (2016), 244–251.
https://doi.org/10.2533/chimia.2016.244
21. M. Hubert, H. J. Aa. Jensen* and E. D. Hedegård*, Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory, Journal of Physical Chemistry A, 120 (2016), 36–43.
https://doi.org/10.1021/acs.jpca.5b09662
20. B. Senjean, E. D. Hedegård, Md. M. Alam, S. Knecht and E. Fromager*, Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory, Molecular Physics, 114 (2016), 968–981.
https://doi.org/10.1080/00268976.2015.1119902
19. E. D. Hedegård*, S. Knecht, J. S. Kielberg, H. J. Aa. Jensen* and M. Reiher*, Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation through Range Separation, Journal of Chemical Physics, 142 (2015), 224108.
https://doi.org/10.1063/1.4922295
18. E. D. Hedegård*, J. Kongsted and Ulf Ryde, Multiscale Modeling of the Active Site of [Fe]-hydrogenase: The H₂ Binding Site in Open and Closed Protein Conformations, Angewandte Chemie International Edition, 54 (2015), 6246–6250.
https://doi.org/10.1002/anie.201501737
17. E. D. Hedegård*, J. M. H. Olsen, S. Knecht, J. Kongsted and H. J. Aa. Jensen*, Polarizable Embedding with a Multiconfiguration Short-Range Density Functional Theory Linear Response Method, Journal of Chemical Physics, 142 (2015), 114113.
https://doi.org/10.1063/1.4914922
16. M. N. Pedersen*, E. D. Hedegård and J. Kongsted, Basis Set Error Estimation for DFT Calculations of Electronic g-tensors for Transition Metal Complexes, Journal of Computational Chemistry, 35 (2014), 1809–1814.
https://doi.org/10.1002/jcc.23688
15. E. D. Hedegård*, H. J. Aa. Jensen and J. Kongsted, Polarizable Embedding Based on Multiconfigurational Methods: Current Developments and the Road Ahead, International Journal of Quantum Chemistry, 114 (2014), 1102–1107.
https://doi.org/10.1002/qua.24632
14. M. N. Pedersen*, E. D. Hedegård, J. M. H. Olsen, J. Kauczor, P. Norman and J. Kongsted, Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method, Journal of Chemical Theory and Computation, 10 (2014), 1164–1171.
https://doi.org/10.1021/ct400946k *
13. E. D. Hedegård, S. Knecht, U. Ryde, J. Kongsted and T. Saue*, Theoretical ⁵⁷Fe Mössbauer Spectroscopy: Isomer Shifts of [Fe]-hydrogenase Intermediates, Physical Chemistry Chemical Physics, 16 (2014), 4853–4863.
https://doi.org/10.1039/C3CP54393E
12. B. O. Milhøj⋆, E. D. Hedegård and S. P. A. Sauer*, On the Use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings: A Study on Model Systems for Bioinorganic Fe and Co Complexes, Current Inorganic Chemistry, 3 (2013), 270–283.
https://doi.org/10.2174/1877944103666140110225818
11. E. D. Hedegård*, F. Heiden, S. Knecht, E. Fromager and H. J. Aa. Jensen*, Assessment of Charge-Transfer Excitations in Organic Dyes Obtained from TD-sr-DFT Based on Long-Range MP2 and MCSCF Wave Functions, Journal of Chemical Physics, 139 (2013), 184308.
https://aip.scitation.org/doi/abs/10.1063/1.4826533
10. E. D. Hedegård*, N. H. List, H. J. Aa. Jensen and J. Kongsted, The Multi-Configuration Self-Consistent Field Method Within a Polarizable Embedded Framework, Journal of Chemical Physics, 139 (2013), 044101.
https://doi.org/10.1063/1.4811835
9. N. H. List, H. J. Aa. Jensen, J. Kongsted⋆ and E. D. Hedegård*, A Unified Framework for the Polarizable Embedding and Continuum Methods within Multiconfigurational Self-Consistent Field Theory, Advances in Quantum Chemistry, 66 (2013), 195–238.
https://doi.org/10.1016/B978-0-12-408099-7.00004-0
8. E. D. Hedegård*, J. Kongsted and S. P. A. Sauer, Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory, Journal of Chemical Theory and Computation, 9 (2013), 2380–2388.
https://doi.org/10.1021/ct400171c
7. E. D. Hedegård, J. Kongsted and S. P. A. Sauer*, Improving the Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Tensors for d-block Metals, Physical Chemistry Chemical Physics, 14 (2012), 10669–10676.
https://doi.org/10.1039/C2CP40969K
6. E. D. Hedegård*, F. Jensen and J. Kongsted, Basis Set Recommendations for DFT Calculations of Gas-phase Optical Rotations at Different Wavelengths, Journal of Chemical Theory and Computation, 8 (2012), 4425–4433.
https://doi.org/10.1021/ct300359s
5. E. D. Hedegård, J. Kongsted and S. P. A. Sauer*, Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn, Journal of Chemical Theory and Computation, 7 (2011), 4077–4087.
https://doi.org/10.1021/ct200587k
4. E. D. Hedegård, M. S. Magnussen and J. Bendix*, Cr(N)(acac)₂: A Simple Chromium Nitrido Complex and Its Reactivity Towards Late Transition Metals, Inorganic Chemistry Communications, 14 (2011), 719–721.
https://www.sciencedirect.com/science/article/abs/pii/S1387700311000803
3. J. W. Dethlefsen, A. Døssing* and E. D. Hedegård, Electron Paramagnetic Resonance Studies of Nitrosyl and Thionitrosyl and Density Functional Theory Studies of Nitrido, Nitrosyl, Thionitrosyl, and Selenonitrosyl Complexes of Chromium, Inorganic Chemistry, 49 (2010), 8769–8778.
https://doi.org/10.1021/ic1009797
2. E. D. Hedegård, J. Bendix and S. P. A. Sauer*, Partial Charges as Reactivity Descriptors for Nitrido Complexes, Journal of Molecular Structure (THEOCHEM), 913 (2009), 1–7.
https://doi.org/10.1016/j.theochem.2009.06.042
1. J. W. Dethlefsen, E. D. Hedegård, R. D. Rimmer, P. C. Ford* and A. Døssing*, Flash and Continuous Photolysis Studies of the Thionitrosyl Complex Cr(CH₃CN)₅(NS)²⁺ and the Nitric Oxide Analogs: Reactions of Nitrogen Monosulfide in Solution, Inorganic Chemistry, 48 (2009), 231–238.
https://doi.org/10.1021/ic8016936