Erik Donovan Hedegård
Postdoctoral fellow
Publications
Displaying of publications. Sorted by year, then title.
The CuB site in particulate methane monooxygenase may be used to produce hydrogen peroxide
Kristoffer J.M. Lundgren, Lili Cao, Magne Torbjörnsson, Erik D. Hedegård, Ulf Ryde
(2025) Dalton Transactions, 54 p.3141-3156
Journal articleInvestigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H2O2- versus O2-Activation
Marlisa M. Hagemann, Erna K. Wieduwilt, Ulf Ryde, Erik D. Hedegård
(2024) Inorganic Chemistry, 63 p.21929-21940
Journal articlePerspective: multi-configurational methods in bio-inorganic chemistry
Frederik K. Jørgensen, Mickaël G. Delcey, Erik D. Hedegård
(2024) Physical Chemistry Chemical Physics, 26 p.17443-17455
Journal article reviewA method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Joel Creutzberg, Erik Donovan Hedegård
(2023) Physical Chemistry Chemical Physics, 25 p.6153-6163
Journal articleHistidine oxidation in lytic polysaccharide monooxygenase
Magne Torbjörnsson, Marlisa M. Hagemann, Ulf Ryde, Erik Donovan Hedegård
(2023) Journal of Biological Inorganic Chemistry, 28 p.317-328
Journal articleNew relativistic quantum chemical methods for understanding light-induced therapeutics
Erik Donovan Hedegård, Joel Creutzberg
(2022) Dalton Transactions, 51 p.16055-16064
Journal article reviewPolarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
Joel Creutzberg, Erik D. Hedegård
(2022) Journal of Chemical Theory and Computation, 18 p.3671-3686
Journal articleThe 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) Chemical Science, 12 p.352-362
Journal articleEngineering 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, et al.
(2021) Inorganic Chemistry, 60 p.1975-1984
Journal articleEstimating 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) Computational and Structural Biotechnology Journal, 19 p.555-567
Journal articleInvestigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Joel Creutzberg, Erik Donovan Hedegård
(2020) Physical Chemistry Chemical Physics, 22 p.27013-27023
Journal articleThe DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa Jensen, Lucas Visscher, et al.
(2020) The Journal of chemical physics, 152 p.204104-204104
Journal articleIs density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde, Erik D. Hedegård
(2020) Dalton Transactions, 49 p.1501-1512
Journal articleDalton 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, et al.
(2020) The Journal of chemical physics, 152
Journal articleTriplet excitation energies from multiconfigurational short-range density-functional theory response calculations
Erik Rosendahl Kjellgren, Erik Donovan Hedegård, Hans Jørgen Aagaard Jensen
(2019) Journal of Chemical Physics, 151
Journal articleMechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
Octav Caldararu, Esko Oksanen, Ulf Ryde, Erik D. Hedegård
(2019) Chemical Science, 10 p.576-586
Journal articleMulticonfigurational short-range density-functional theory for open-shell systems
Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
(2018) Journal of Chemical Physics, 148
Journal articleMolecular mechanism of lytic polysaccharide monooxygenases
Erik Hedegård, Ulf Ryde
(2018) Chemical Science, 9 p.3866-3880
Journal articleExploration 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) Physical Chemistry Chemical Physics, 20 p.794-801
Journal articleRelativistic Polarizable Embedding
Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen
(2017) Journal of Chemical Theory and Computation, 13 p.2870-2880
Journal articleMultiscale Modelling of Lytic Polysaccharide Monooxygenases
Erik Hedegård, Ulf Ryde
(2017) ACS Omega, 2 p.536-545
Journal articleTargeting the reactive intermediate in polysaccharide monooxygenases
Erik Hedegård, Ulf Ryde
(2017) Journal of Biological Inorganic Chemistry
Journal articleModeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
Jógvan Magnus Haugaard Olsen, Erik Donovan Hedegård
(2017) Physical Chemistry Chemical Physics, 19 p.15870-15875
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