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Addressing metalloenzymes for clean energy production with advanced embedding schemes and quantum mechanical methods

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Publications

Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?

Author(s): Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde, Erik D. Hedegård
Published in: Dalton Transactions, 49/5, 2020, Page(s) 1501-1512, ISSN 1477-9226
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9dt04486h

Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations

Author(s): Erik Rosendahl Kjellgren, Erik Donovan Hedegård, Hans Jørgen Aagaard Jensen
Published in: The Journal of Chemical Physics, 151/12, 2019, Page(s) 124113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5119312

Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells

Author(s): Joel Creutzberg, Erik Donovan Hedegård
Published in: Physical Chemistry Chemical Physics, 22/46, 2020, Page(s) 27013-27023, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp05143h

Molecular mechanism of lytic polysaccharide monooxygenases

Author(s): Erik Donovan Hedegård, Ulf Ryde
Published in: Chemical Science, 9/15, 2018, Page(s) 3866-3880, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc00426a

The DIRAC code for relativistic molecular calculations

Author(s): Trond Saue, Radovan Bast, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher, Ignacio Agustín Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Fasshauer, Timo Fleig, Loïc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K. Laerdahl, Marta L. Vidal, Malaya K. Nayak, Małgorzata Olejniczak, Jógvan Ma
Published in: The Journal of Chemical Physics, 152/20, 2020, Page(s) 204104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0004844

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

Author(s): Aina McEvoy, Joel Creutzberg, Raushan K. Singh, Morten J. Bjerrum, Erik D. Hedegård
Published in: Chemical Science, 12/1, 2021, Page(s) 352-362, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc05262k

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

Author(s): Yusuf A. Theibich, Stephan P.A. Sauer, Leila Lo Leggio, Erik D. Hedegård
Published in: Computational and Structural Biotechnology Journal, 19, 2021, Page(s) 555-567, ISSN 2001-0370
Publisher: Elsevier
DOI: 10.1016/j.csbj.2020.12.014

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

Author(s): Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Published in: The Journal of Chemical Physics, 148/21, 2018, Page(s) 214103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5013306

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Author(s): Octav Caldararu, Esko Oksanen, Ulf Ryde, Erik D. Hedegård
Published in: Chemical Science, 10/2, 2019, Page(s) 576-586, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc03980a

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

Author(s): 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, Sonia Coriani, Kenneth Ruud, Tryg
Published in: The Journal of Chemical Physics, 152/21, 2020, Page(s) 214115, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5144298