Erik Donovan Hedegård
Lunds Universitet
H-index: 22
Europe-Sweden
Top articles of Erik Donovan Hedegård
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems
Journal of Chemical Theory and Computation
2024/4/30
A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions
Dalton Transactions
2024
Leila Lo Leggio
H-Index: 21
Erik Donovan Hedegård
H-Index: 17
Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family
Chemical Science
2024
Accuracy of One-and Two-Photon Intensities with the Extended Polarizable Density Embedding Model
The Journal of Physical Chemistry B
2023/11/10
Theoretical and numerical comparison of quantum-and classical embedding models for optical spectra
The Journal of Physical Chemistry A
2023/7/3
Histidine oxidation in lytic polysaccharide monooxygenase
JBIC Journal of Biological Inorganic Chemistry
2023/4
Ulf Ryde
H-Index: 41
Erik Donovan Hedegård
H-Index: 17
Frontispiece: Molecular Mechanism of Substrate Oxidation in Lytic Polysaccharide Monooxygenases: Insight from Theoretical Investigations.
Chemistry-A European Journal
2023/2/1
Molecular mechanism of substrate oxidation in lytic polysaccharide monooxygenases: insight from theoretical investigations
2023/2/1
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Physical Chemistry Chemical Physics
2023
Erik Donovan Hedegård
H-Index: 17
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model
Journal of Chemical Theory and Computation
2022/11/4
Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals
The Journal of Chemical Physics
2022/10/28
Hans Jørgen Aagaard Jensen
H-Index: 33
Erik Donovan Hedegård
H-Index: 17
Fragmentation-based decomposition of a metalloenzyme–substrate interaction: A case study for a lytic polysaccharide monooxygenase
The Journal of Physical Chemistry B
2022/7/14
Erik Donovan Hedegård
H-Index: 17
Polarizable embedding complex polarization propagator in four-and two-component frameworks
Journal of Chemical Theory and Computation
2022/5/13
New relativistic quantum chemical methods for understanding light-induced therapeutics
2022
Erik Donovan Hedegård
H-Index: 17
Cooperative Co-Activation of Water and Hypochlorite by a Non-Heme Diiron (III) Complex
Journal of the American Chemical Society
2021/9/7
Erik Donovan Hedegård
H-Index: 17
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 …
Inorganic Chemistry
2021/1/20
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
Computational and structural biotechnology journal
2021/1/1
The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
Chemical Science
2021
Multi‐Configurational Density Functional Theory: Progress and Challenges
2020/11/23
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
The Journal of chemical physics
2020/6/7
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