Erik Donovan Hedegård

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  1. 2021
  2. Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere

    Christina Wegeberg, Mathias L. Skavenborg, Andrea Liberato, James N. McPherson, Wesley R. Browne, Erik D. Hedegård & Christine J. McKenzie, 2021, I: Inorganic Chemistry. 60, 3, s. 1975–1984

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase

    Yusuf A. Theibich, Stephan P.A. Sauer, Leila Lo Leggio & Erik D. Hedegård, 2021, I: Computational and Structural Biotechnology Journal. 19, s. 555-567 13 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase

    Aina Mcevoy, Joel Creutzberg, Raushan K. Singh, Morten J. Bjerrum & Erik D. Hedegård, 2021, I: Chemical Science. 12, 1, s. 352-362 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. 2020
  6. Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes

    Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde & Erik D. Hedegård, 2020 jan 1, I: Dalton Transactions. 49, 5, s. 1501-1512 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

    Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P.A. Sauer, Kurt V. Mikkelsen, Jacob Kongsted & 5 andra, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa Jensen & Patrick Norman, 2020, I: The Journal of chemical physics. 152, 21, 214115.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. 2019
  9. Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

    Octav Caldararu, Esko Oksanen, Ulf Ryde & Erik D. Hedegård, 2019, I: Chemical Science. 10, 2, s. 576-586 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. 2018
  11. Multiconfigurational short-range density-functional theory for open-shell systems

    Erik Donovan Hedegård, Julien Toulouse & Hans Jørgen Aagaard Jensen, 2018 jun 7, I: Journal of Chemical Physics. 148, 21, 214103.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. Molecular mechanism of lytic polysaccharide monooxygenases

    Erik Hedegård & Ulf Ryde, 2018 mar 26, I: Chemical Science. 9, 15, s. 3866-3880 15 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

    Geng Dong, Ulf Ryde, Hans Jørgen Aa Jensen & Erik D. Hedegård, 2018, I: Physical Chemistry Chemical Physics. 20, 2, s. 794-801 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. 2017
  15. Relativistic Polarizable Embedding

    Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen & Hans Jørgen Aagaard Jensen, 2017 jun 13, I: Journal of Chemical Theory and Computation. 13, 6, s. 2870-2880 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

    Jógvan Magnus Haugaard Olsen & Erik Donovan Hedegård, 2017, I: Physical Chemistry Chemical Physics. 19, 24, s. 15870-15875 6 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. Multiscale Modelling of Lytic Polysaccharide Monooxygenases

    Erik Hedegård & Ulf Ryde, 2017, I: ACS Omega. 2, s. 536-545

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. Targeting the reactive intermediate in polysaccharide monooxygenases

    Erik Hedegård & Ulf Ryde, 2017, I: Journal of Biological Inorganic Chemistry. 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift