Erik Donovan Hedegård (Erik D Hedegård)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 27

Top Topics

Density Functional Theory

Crystal Structure

Hydrogen Peroxide

Perovskite Solar Cells

Top Venues

Physical chemistry chemical physics : PCCP

Chemical science

Journal of chemical theory and computation

Dalton transactions (Cambridge, England : 2003)

This page only lists publications with an associated author ORCID identifier.

Publications

Frederik K Jørgensen, Mickaël G Delcey, Erik Donovan Hedegård
Perspective: multi-configurational methods in bio-inorganic chemistry. Physical chemistry chemical physics : PCCP 26 (25) (2024)
Marlisa M Hagemann, Erna Katharina Wieduwilt, Erik Donovan Hedegård
Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family. Chemical science 15 (7) (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation (2024)
Erna Katharina Wieduwilt, Leila Lo Leggio, Erik Donovan Hedegård
A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions. Dalton transactions (Cambridge, England : 2003) 53 (13) (2024)
Erna Katharina Wieduwilt, Leila Lo Leggio, Erik Donovan Hedegård
A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions. Dalton transactions (Cambridge, England : 2003) 53 (13) (2024)
Marlisa M Hagemann, Erna Katharina Wieduwilt, Erik Donovan Hedegård
Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family. Chemical science 15 (7) (2024)
Frederik K Jørgensen, Mickaël G Delcey, Erik Donovan Hedegård
Perspective: multi-configurational methods in bio-inorganic chemistry. Physical chemistry chemical physics : PCCP (2024)
Erna Katharina Wieduwilt, Leila Lo Leggio, Erik Donovan Hedegård
A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions. Dalton transactions (Cambridge, England : 2003) (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation 20 (9) (2024)
Joel Creutzberg, Erik Donovan Hedegård
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes. Physical chemistry chemical physics : PCCP 25 (8) (2023)
Ernst Dennis Larsson, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model. The journal of physical chemistry. B (2023)
Marina Jansen, Peter Reinholdt, Erik Donovan Hedegård, Carolin König
Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra. The journal of physical chemistry. A (2023)
Joel Creutzberg, Erik Donovan Hedegård
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes. Physical chemistry chemical physics : PCCP (2023)
Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals. The Journal of chemical physics 157 (16) (2022)
Janine Hellmers, Erik Donovan Hedegård, Carolin König
Fragmentation-Based Decomposition of a Metalloenzyme-Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase. The journal of physical chemistry. B 126 (29) (2022)
Joel Creutzberg, Erik Donovan Hedegård
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks. Journal of chemical theory and computation 18 (6) (2022)
Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model. Journal of chemical theory and computation (2022)
Erik Donovan Hedegård, Joel Creutzberg
New relativistic quantum chemical methods for understanding light-induced therapeutics. Dalton transactions (Cambridge, England : 2003) 51 (42) (2022)
Christina Wegeberg, Mathias L Skavenborg, Andrea Liberato, James Neill McPherson, Wesley R Browne, Erik Donovan Hedegård, Christine Joy McKenzie
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. Inorganic chemistry 60 (3) (2021)
Aina McEvoy, Joel Creutzberg, Raushan K Singh, Morten Jannik Bjerrum, Erik Donovan Hedegård
The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase. Chemical science 12 (1) (2020)
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Rosendahl Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik Donovan Hedegård, Roberto Di Remigio, Nanna Holmgaard 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, Trygve Helgaker, Hans Jørgen Aagaard Jensen, Patrick Norman
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of chemical physics 152 (21) (2020)
Erik Rosendahl Kjellgren, Erik Donovan Hedegård, Hans Jørgen Aagaard Jensen
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations. The Journal of chemical physics 151 (12) (2019)
Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Multiconfigurational short-range density-functional theory for open-shell systems. The Journal of chemical physics 148 (21) (2018)
Geng Dong, Ulf Ryde, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory. Physical chemistry chemical physics : PCCP 20 (2) (2018)
Octav Caldararu, Esko Oksanen, Ulf Ryde, Erik Donovan Hedegård
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase. Chemical science 10 (2) (2018)
Erik Donovan Hedegård, Ulf Ryde
Molecular mechanism of lytic polysaccharide monooxygenases. Chemical science 9 (15) (2018)
Erik Donovan Hedegård, Radovan Bast, Jacob Kongsted, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen
Relativistic Polarizable Embedding. Journal of chemical theory and computation 13 (6) (2017)