Erik Donovan Hedegård

Computational Chemistry

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2025
Mark The Cu_B site in particulate methane monooxygenase may be used to produce hydrogen peroxide
Lundgren, Kristoffer J.M. ^LU ; Cao, Lili ^LU ; Torbjörnsson, Magne ^LU ; Hedegård, Erik D. ^LU and Ryde, Ulf ^LU (2025) In Dalton Transactions 54(8). p.3141-3156
- Contribution to journal › Article
2024
Mark Perspective: multi-configurational methods in bio-inorganic chemistry
Jørgensen, Frederik K. ; Delcey, Mickaël G. ^LU and Hedegård, Erik D. ^LU (2024) In Physical Chemistry Chemical Physics 26(25). p.17443-17455
- Contribution to journal › Scientific review
Mark Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H₂O₂- versus O₂-Activation
Hagemann, Marlisa M. ^LU ; Wieduwilt, Erna K. ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2024) In Inorganic Chemistry 63(46). p.21929-21940
- Contribution to journal › Article
2023
Mark Histidine oxidation in lytic polysaccharide monooxygenase
Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry 28(3). p.317-328
- Contribution to journal › Article
Mark A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2023) In Physical Chemistry Chemical Physics 25(8). p.6153-6163
- Contribution to journal › Article
2022
Mark New relativistic quantum chemical methods for understanding light-induced therapeutics
Hedegård, Erik Donovan ^LU and Creutzberg, Joel ^LU (2022) In Dalton Transactions 51(42). p.16055-16064
- Contribution to journal › Scientific review
Mark Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
Creutzberg, Joel ^LU and Hedegård, Erik D. ^LU (2022) In Journal of Chemical Theory and Computation 18(6). p.3671-3686
- Contribution to journal › Article
2021
Mark Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
Theibich, Yusuf A. ; Sauer, Stephan P.A. ; Leggio, Leila Lo and Hedegård, Erik D. ^LU (2021) In Computational and Structural Biotechnology Journal 19. p.555-567
- Contribution to journal › Article
Mark 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
Wegeberg, Christina ; Skavenborg, Mathias L. ; Liberato, Andrea ; McPherson, James N. ; Browne, Wesley R. ; Hedegård, Erik D. ^LU and McKenzie, Christine J. (2021) In Inorganic Chemistry 60(3). p.1975-1984
- Contribution to journal › Article
Mark The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
Mcevoy, Aina ; Creutzberg, Joel ^LU ; Singh, Raushan K. ; Bjerrum, Morten J. and Hedegård, Erik D. ^LU (2021) In Chemical Science 12(1). p.352-362
- Contribution to journal › Article

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