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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
46. J. Creutzberg and E. D. Hedegård*, New Relativistic Quantum Chemical Methods for Understanding Light-Induced Therapeutics, Dalton Transactions, 51 (2022), 16055–16064.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
31. E. D. Hedegård* and U. Ryde, The Molecular Mechanism of Lytic Polysaccharide Monooxygenases, Chemical Science, 9 (2018), 3866–3880.
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.
29. E. D. Hedegård*; and U. Ryde, Targeting the Reactive Intermediate in Polysaccharide Monooxygenases, Journal of Biological Inorganic Chemistry, 22 (2017), 1029–1037.
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.
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.
26. E. D. Hedegård* and U. Ryde*, Multiscale Modeling of Lytic Polysaccharide Monooxygenases, ACS Omega, 2 (2017), 536–545.
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.
24. E. D. Hedegård* and M. Reiher*, Polarizable Embedding Density Matrix Renormalization Group, Journal of Chemical Theory and Computation, 12 (2016), 4242–4253.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.