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 | 183 | 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 | 113 | 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), 224108, 2015 | 102 | 2015 |

Molecular mechanism of lytic polysaccharide monooxygenases ED Hedegård, U Ryde Chemical Science 9 (15), 3866-3880, 2018 | 82 | 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 | 78 | 2011 |

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 | 57 | 2014 |

Targeting the reactive intermediate in polysaccharide monooxygenases ED Hedegård, U Ryde JBIC Journal of Biological Inorganic Chemistry 22, 1029-1037, 2017 | 56 | 2017 |

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 | 52 | 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), 184308, 2013 | 48 | 2013 |

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase O Caldararu, E Oksanen, U Ryde, ED Hedegård Chemical Science 10 (2), 576-586, 2019 | 44 | 2019 |

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 | 43 | 2020 |

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 | 37 | 2012 |

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 | 35 | 2018 |

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 | 34 | 2015 |

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 | 34 | 2013 |

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 | 33 | 2012 |

Multiscale modelling of lytic polysaccharide monooxygenases ED Hedegard, U Ryde ACS omega 2 (2), 536-545, 2017 | 30 | 2017 |

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 | 26 | 2016 |

Polarizable embedding density matrix renormalization group ED Hedegård, M Reiher Journal of Chemical Theory and Computation 12 (9), 4242-4253, 2016 | 24 | 2016 |

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 | 22 | 2014 |