Erik Donovan Hedegård

Theoretical Chemistry

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2021
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
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
2020
Mark Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Larsson, Ernst D. ^LU ; Dong, Geng ^LU ; Veryazov, Valera ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2020) In Dalton Transactions 49(5). p.1501-1512
- Contribution to journal › Article
Mark Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus and Hedegård, Erik D. ^LU , et al. (2020) In The Journal of chemical physics 152(21).
- Contribution to journal › Article
Mark Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2020) In Physical Chemistry Chemical Physics 22(46). p.27013-27023
- Contribution to journal › Article
Mark The DIRAC code for relativistic molecular calculations
Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim and Fasshauer, Elke , et al. (2020) In The Journal of chemical physics 152(20). p.204104-204104
- Contribution to journal › Article
2019
Mark Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
Caldararu, Octav ^LU ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2019) In Chemical Science 10(2). p.576-586
- Contribution to journal › Article
Mark Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
Kjellgren, Erik Rosendahl ; Hedegård, Erik Donovan ^LU and Jensen, Hans Jørgen Aagaard (2019) In Journal of Chemical Physics 151(12).
- Contribution to journal › Article
2018
Mark Exploration of H₂ binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Dong, Geng ^LU ; Ryde, Ulf ^LU ; Aa Jensen, Hans Jørgen and Hedegård, Erik D. ^LU (2018) In Physical Chemistry Chemical Physics 20(2). p.794-801
- Contribution to journal › Article

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