| 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 | 319 | 2020 |
| 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 | 132 | 2016 |
| 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), 2015 | 118 | 2015 |
| Molecular mechanism of lytic polysaccharide monooxygenases ED Hedegård, U Ryde Chemical Science 9 (15), 3866-3880, 2018 | 110 | 2018 |
| 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 | 95 | 2011 |
| Targeting the reactive intermediate in polysaccharide monooxygenases ED Hedegård, U Ryde JBIC Journal of Biological Inorganic Chemistry 22, 1029-1037, 2017 | 74 | 2017 |
| 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 | 68 | 2020 |
| Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase O Caldararu, E Oksanen, U Ryde, ED Hedegård Chemical Science 10 (2), 576-586, 2019 | 62 | 2019 |
| 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 | 62 | 2014 |
| 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 | 57 | 2013 |
| 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 | 52 | 2013 |
| Multiconfigurational short-range density-functional theory for open-shell systems ED Hedegård, J Toulouse, HJA Jensen The Journal of Chemical Physics 148 (21), 2018 | 44 | 2018 |
| 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 | 42 | 2012 |
| 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 | 41 | 2013 |
| Multiscale modelling of lytic polysaccharide monooxygenases ED Hedegard, U Ryde ACS omega 2 (2), 536-545, 2017 | 37 | 2017 |
| 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 | 37 | 2015 |
| 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 | 34 | 2012 |
| 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 | 33 | 2016 |
| Polarizable embedding density matrix renormalization group ED Hedegård, M Reiher Journal of chemical theory and computation 12 (9), 4242-4253, 2016 | 30 | 2016 |
| 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 | 26 | 2021 |
Hans Jørgen Aagaard JensenDepartment of Physics, Chemistry and Pharmacy; University of Southern Denmarkایمیل تأیید شده در sdu.dk
