Erik Donovan Hedegård
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- 2024
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Mark
Perspective: multi-configurational methods in bio-inorganic chemistry
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- Contribution to journal › Scientific review
- 2023
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
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- Contribution to journal › Article
- 2022
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Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
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- Contribution to journal › Article
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Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
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- Contribution to journal › Scientific review
- 2021
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Mark
The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
- 2020
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Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
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- Contribution to journal › Article
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Mark
Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems
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- Contribution to journal › Article
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Mark
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
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- Contribution to journal › Article
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Mark
The DIRAC code for relativistic molecular calculations
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- Contribution to journal › Article
- 2019
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
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- Contribution to journal › Article
- 2018
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Mark
Molecular mechanism of lytic polysaccharide monooxygenases
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- Contribution to journal › Article
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Mark
Multiconfigurational short-range density-functional theory for open-shell systems
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- Contribution to journal › Article
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Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article
- 2017
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Mark
Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
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- Contribution to journal › Article
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Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
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- Contribution to journal › Article
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Mark
Relativistic Polarizable Embedding
(
- Contribution to journal › Article