Research output per year
Research output per year
Personal profile
Research interests
My research aim is to understand and predict the chemistry of transition metals in solution and as part of bio-molecular systems, employing theoretical models. The interest in inorganic chemistry was sparked in my master’s thesis work (University of Copenhagen). After my master’s thesis, my interest shifted to theoretical chemistry: I obtained a mobility grant for a PhD at SDU to develop theoretical methods (embedding schemes) for large, bio-molecular systems.
I have since obtained several grants to work with leading authorities in theoretical chemistry: at ETH Zürich I have developed efficient multiconfigurational methods for transition metals, and at Lund University I acquired the know-how to optimize metalloprotein structures.
A recent interest is the development of relativistic quantum chemistry for spectroscopy of bio-inorganic systems, which I use to investigate heavy metals in medicine (e.g. cancer therapy and biomarkers).
Education/Academic qualification
Chemistry , PhD, Development of complete active space methods with polarizable embedding., University of Southern Denmark
1. Dec 2010 → 14. Apr 2014
Award Date: 14. Apr 2014
External positions
Assistant Professor, Lund University
1. Dec 2018 → 1. Dec 2020
Post-doc, Lund University
1. Jun 2016 → 1. Dec 2018
2014, ETH Zürich
15. Apr 2014 → 15. Jun 2016
Research areas
- Theoretical chemistry
- QM/MM
- Embedding
- Metalloenzymes/bio-inorganic chemistry
- Relativistic quantum mechanics
- Multiconfigurational methods
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Collaborations and top research areas from the last five years
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Research output
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A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions
Wieduwilt, E. K., Leggio, L. L. & Hedegård, E. D., 2024, In: Dalton Transactions. 53, 13, p. 5796-5807Research output: Contribution to journal › Journal article › Research › peer-review
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Perspective: multi-configurational methods in bio-inorganic chemistry
Jørgensen, F. K., Delcey, M. G. & Hedegård, E. D., 2024, In: Physical Chemistry Chemical Physics. 25, p. 17443-17455Research output: Contribution to journal › Journal article › Research › peer-review
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Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems
Larsson, E. D., Jørgensen, F. K., Reinholdt, P., Hedegård, E. D. & Kongsted, J., 14. May 2024, In: Journal of Chemical theory and Computation. 20, 9, p. 3406-3412 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
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Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family
Hagemann, M. M., Wieduwilt, E. K. & Hedegård, E. D., 2024, In: Chemical Science. 15, 7, p. 2558-2570Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile16 Downloads (Pure) -
Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model
Larsson, E. D., Reinholdt, P., Hedegård, E. D. & Kongsted, J., 2023, In: Journal of Physical Chemistry B. 127, 46, p. 9905–9914Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile1 Downloads (Pure)
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Embedding for the entire periodic table
Erik Donovan Hedegård (Speaker)
13. Sept 2018 → 15. Sept 2018Activity: Talks and presentations › Conference presentations
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Quantum Bio-inorganic conference
Erik Donovan Hedegård (Speaker)
3. Sept 2018 → 6. Sept 2018Activity: Talks and presentations › Conference presentations
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Multiscale models: QM/MM and beyond
Erik Donovan Hedegård (Keynote speaker)
4. Jun 2018 → 8. Jun 2018Activity: Talks and presentations › Conference presentations
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Challenges in targeting spin states for theoretical chemistry
Erik Donovan Hedegård (Speaker)
14. Dec 2017 → 15. Dec 2017Activity: Talks and presentations › Conference presentations
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Combining multiconfigurational wave functions with embedding models
Erik Donovan Hedegård (Speaker)
18. Aug 2017 → 20. Aug 2020Activity: Talks and presentations › Conference presentations
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Uddannelses- og Forskningsministereit - A relativistic, virtual lab for light-driven anti-cancer drugs
Hedegård, E. D. (Project participant)
01/01/2023 → 31/12/2026
Project: Research Councils
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The virtual enzyme lab: boosting advanced biofuels
Hedegård, E. D. (PI)
01/12/2020 → 30/11/2025
Project: Private Foundations
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nEX-TRa: from starting to consolidator grant
Hedegård, E. D. (PI)
01/02/2021 → 01/01/2023
Project: Research Councils
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Villum Fonden - Teknisk og naturvidenskabelig forskning - Postdoc-programme - Targeting Cytochrome P450 Enzymes with the Density Matrix Renormalization Group Method
Hedegård, E. D. (Head coordinator)
15/04/2014 → 14/04/2016
Project: Research
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Uddannelses- Og Forskningsministeriet - nEX-TRa: from starting to consolidator grant
Hedegård, E. D. (Project participant)
Project: Research
Press/Media
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Danske forskere opnår gennembrud for algoritme-kemi
24/05/2023
1 Media contribution
Press/Media: Press / Media
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24,6 millioner til excellente yngre forskere på SDU
29/11/2022
1 Media contribution
Press/Media: Press / Media