Følg
Erik Donovan Hedegård
Erik Donovan Hedegård
Associate Professor at University of Southern Denmark
Verificeret mail på sdu.dk
Titel
Citeret af
Citeret af
År
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 2020
2722020
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
S Knecht, ED Hedegård, S Keller, A Kovyrshin, Y Ma, A Muolo, CJ Stein J., ...
Chemia 70 (4), 244-251, 2016
1262016
Density matrix renormalization group with efficient dynamical electron correlation through range separation
ED Hedegård, S Knecht, JS Kielberg, HJA Jensen, M Reiher
The Journal of chemical physics 142 (22), 224108, 2015
1142015
Molecular mechanism of lytic polysaccharide monooxygenases
ED Hedegård, U Ryde
Chemical Science 9 (15), 3866-3880, 2018
992018
Optimized basis sets for calculation of electron paramagnetic resonance hyperfine coupling constants: aug-cc-pVTZ-J for the 3d atoms Sc–Zn
ED Hedegård, J Kongsted, SPA Sauer
Journal of Chemical Theory and Computation 7 (12), 4077-4087, 2011
882011
Targeting the reactive intermediate in polysaccharide monooxygenases
ED Hedegård, U Ryde
JBIC Journal of Biological Inorganic Chemistry 22, 1029-1037, 2017
662017
Damped response theory in combination with polarizable environments: The polarizable embedding complex polarization propagator method
MN Pedersen, ED Hedegard, JMH Olsen, J Kauczor, P Norman, ...
Journal of Chemical Theory and Computation 10 (3), 1164-1171, 2014
622014
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 2020
612020
The multi-configuration self-consistent field method within a polarizable embedded framework
ED Hedegård, NH List, HJA Jensen, J Kongsted
The Journal of Chemical Physics 139 (4), 2013
532013
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
O Caldararu, E Oksanen, U Ryde, ED Hedegård
Chemical Science 10 (2), 576-586, 2019
522019
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field …
ED Hedegård, F Heiden, S Knecht, E Fromager, HJA Jensen
The Journal of chemical physics 139 (18), 2013
522013
Multiconfigurational short-range density-functional theory for open-shell systems
ED Hedegård, J Toulouse, HJA Jensen
The Journal of Chemical Physics 148 (21), 2018
412018
Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals
ED Hedegård, J Kongsted, SPA Sauer
Physical Chemistry Chemical Physics 14 (30), 10669-10676, 2012
412012
Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
ED Hedegård, JMH Olsen, S Knecht, J Kongsted, HJA Jensen
The Journal of chemical physics 142 (11), 2015
372015
Multiscale modelling of lytic polysaccharide monooxygenases
ED Hedegard, U Ryde
ACS omega 2 (2), 536-545, 2017
352017
Validating and analyzing EPR hyperfine coupling constants with density functional theory
ED Hedegård, J Kongsted, SPA Sauer
Journal of Chemical Theory and Computation 9 (5), 2380-2388, 2013
352013
Basis set recommendations for DFT calculations of gas-phase optical rotation at different wavelengths
ED Hedegård, F Jensen, J Kongsted
Journal of chemical theory and computation 8 (11), 4425-4433, 2012
332012
Investigation of multiconfigurational short-range density functional theory for electronic excitations in organic molecules
M Hubert, ED Hedegard, HJA Jensen
Journal of chemical theory and computation 12 (5), 2203-2213, 2016
322016
Polarizable embedding density matrix renormalization group
ED Hedegård, M Reiher
Journal of chemical theory and computation 12 (9), 4242-4253, 2016
302016
The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
A McEvoy, J Creutzberg, RK Singh, MJ Bjerrum, ED Hedegård
Chemical Science 12 (1), 352-362, 2021
242021
Systemet kan ikke foretage handlingen nu. Prøv igen senere.
Artikler 1–20