Takip et
Erik Donovan Hedegård
Erik Donovan Hedegård
Associate Professor at University of Southern Denmark
sdu.dk üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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), 204104, 2020
1042020
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
962016
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
942015
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
722011
Molecular mechanism of lytic polysaccharide monooxygenases
ED Hedegård, U Ryde
Chemical science 9 (15), 3866-3880, 2018
662018
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
522014
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), 044101, 2013
482013
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), 184308, 2013
452013
Targeting the reactive intermediate in polysaccharide monooxygenases
ED Hedegård, U Ryde
JBIC Journal of Biological Inorganic Chemistry 22 (7), 1029-1037, 2017
392017
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), 214115, 2020
362020
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
O Caldararu, E Oksanen, U Ryde, ED Hedegård
Chemical science 10 (2), 576-586, 2019
352019
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
332012
Multiconfigurational short-range density-functional theory for open-shell systems
ED Hedegård, J Toulouse, HJA Jensen
The Journal of Chemical Physics 148 (21), 214103, 2018
322018
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
322013
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
312012
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), 114113, 2015
302015
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
242016
Multiscale modelling of lytic polysaccharide monooxygenases
ED Hedegard, U Ryde
ACS omega 2 (2), 536-545, 2017
232017
Partial charges as reactivity descriptors for nitrido complexes
ED Hedegård, J Bendix, SPA Sauer
Journal of Molecular Structure: THEOCHEM 913 (1-3), 1-7, 2009
222009
Theoretical 57 Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
ED Hedegård, S Knecht, U Ryde, J Kongsted, T Saue
Physical Chemistry Chemical Physics 16 (10), 4853-4863, 2014
212014
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Makaleler 1–20