Erik Donovan Hedegård

Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory

Gabriel L.S. Rodrigues, Mickael G. Delcey, Gemma C. Solomon, Erik D. Hedegård, Susanne Leitherer
(2025) Journal of Chemical Theory and Computation, 21 p.11978-11988
Article

How structural dynamics influence the substrate oxidation energetics in lytic polysaccharide monooxygenases

Marlisa M. Hagemann, Ulf Ryde, Erik D. Hedegård
(2025) Inorganic Chemistry Frontiers, 12 p.8352-8362
Article

The mechanism behind the oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases

Erna K. Wieduwilt, Marlisa M. Hagemann, Ulf Ryde, Erik D. Hedegård
(2025) Inorganic Chemistry Frontiers, 12 p.5344-5359
Article

The Cu_B 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
Article

Investigating 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
Article

Perspective: 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
Review article

Histidine 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
Article

A 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
Article

New relativistic quantum chemical methods for understanding light-induced therapeutics

Erik Donovan Hedegård, Joel Creutzberg
(2022) Dalton Transactions, 51 p.16055-16064
Review article

Polarizable 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
Article

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) Chemical Science, 12 p.352-362
Article

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) Computational and Structural Biotechnology Journal, 19 p.555-567
Article

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, et al.
(2021) Inorganic Chemistry, 60 p.1975–1984
Article

Investigating 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
Article

The 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
Article

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, et al.
(2020) The Journal of chemical physics, 152
Article

Is 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
Article

Triplet 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
Article

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Octav Caldararu, Esko Oksanen, Ulf Ryde, Erik D. Hedegård
(2019) Chemical Science, 10 p.576-586
Article

Molecular mechanism of lytic polysaccharide monooxygenases

Erik Hedegård, Ulf Ryde
(2018) Chemical Science, 9 p.3866-3880
Article

Multiconfigurational short-range density-functional theory for open-shell systems

Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
(2018) Journal of Chemical Physics, 148
Article

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) Physical Chemistry Chemical Physics, 20 p.794-801
Article

Relativistic 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
Article

Multiscale Modelling of Lytic Polysaccharide Monooxygenases

Erik Hedegård, Ulf Ryde
(2017) ACS Omega, 2 p.536-545
Article

Targeting the reactive intermediate in polysaccharide monooxygenases

Erik Hedegård, Ulf Ryde
(2017) Journal of Biological Inorganic Chemistry
Article

Modeling 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
Article