Publications Peer reviewed articles (10) 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 152/21, 2020, Page(s) 214115, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5144298 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
