The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 882* | 2014 |

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level T Fleig, S Knecht, C Hättig The Journal of Physical Chemistry A 111 (25), 5482-5491, 2007 | 116 | 2007 |

OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 95 | 2019 |

Benchmarking time-dependent density functional theory for excited state geometries of organic molecules in gas-phase and in solution CA Guido, S Knecht, J Kongsted, B Mennucci Journal of chemical theory and computation 9 (5), 2209-2220, 2013 | 88 | 2013 |

Multi-configuration time-dependent density-functional theory based on range separation E Fromager, S Knecht, HJA Jensen The Journal of Chemical Physics 138 (8), 084101, 2013 | 76 | 2013 |

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 | 73 | 2015 |

Large-scale parallel configuration interaction. II. Two-and four-component double-group general active space implementation with application to BiH S Knecht, HJA Jensen, T Fleig The Journal of chemical physics 132 (1), 014108, 2010 | 71 | 2010 |

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, ... arXiv preprint arXiv:1512.09267, 2015 | 70 | 2015 |

Multireference perturbation theory with cholesky decomposition for the density matrix renormalization group L Freitag, S Knecht, C Angeli, M Reiher Journal of chemical theory and computation 13 (2), 451-459, 2017 | 67 | 2017 |

Communication: Four-component density matrix renormalization group S Knecht, Ö Legeza, M Reiher The Journal of chemical physics 140 (4), 041101, 2014 | 66 | 2014 |

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury S Knecht, S Fux, R van Meer, L Visscher, M Reiher, T Saue Theoretical Chemistry Accounts 129 (3-5), 631-650, 2011 | 58 | 2011 |

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to S Knecht, HJA Jensen, T Fleig The Journal of chemical physics 128 (1), 014108, 2008 | 54 | 2008 |

Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014) K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... | 49 | |

Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule LK Sørensen, S Knecht, T Fleig, CM Marian The Journal of Physical Chemistry A 113 (45), 12607-12614, 2009 | 47 | 2009 |

Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex NH List, C Curutchet, S Knecht, B Mennucci, J Kongsted Journal of chemical theory and computation 9 (11), 4928-4938, 2013 | 45 | 2013 |

On the photophysics of carotenoids: a multireference DFT study of peridinin S Knecht, CM Marian, J Kongsted, B Mennucci The Journal of Physical Chemistry B 117 (44), 13808-13815, 2013 | 44 | 2013 |

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex L Freitag, S Knecht, SF Keller, MG Delcey, F Aquilante, TB Pedersen, ... Physical Chemistry Chemical Physics 17 (22), 14383-14392, 2015 | 43 | 2015 |

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes P Sharma, V Bernales, S Knecht, DG Truhlar, L Gagliardi Chemical science 10 (6), 1716-1723, 2019 | 37 | 2019 |

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 | 37 | 2013 |

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm–Dancoff approximation O Andreussi, S Knecht, CM Marian, J Kongsted, B Mennucci Journal of chemical theory and computation 11 (2), 655-666, 2015 | 35 | 2015 |