Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory V Sychrovský, J Gräfenstein, D Cremer The Journal of Chemical Physics 113 (9), 3530-3547, 2000 | 403 | 2000 |

An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density J Gräfenstein, AM Hjerpe, E Kraka, D Cremer The Journal of Physical Chemistry A 104 (8), 1748-1761, 2000 | 293 | 2000 |

Can unrestricted density-functional theory describe open shell singlet biradicals? J Gräfenstein, E Kraka, M Filatov, D Cremer International Journal of Molecular Sciences 3 (4), 360-394, 2002 | 226 | 2002 |

The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits J Gräfenstein, E Kraka, D Cremer The Journal of chemical physics 120 (2), 524-539, 2004 | 187 | 2004 |

Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals J Gräfenstein, D Cremer Physical Chemistry Chemical Physics 2 (10), 2091-2103, 2000 | 172 | 2000 |

The combination of density functional theory with multi-configuration methods–CAS-DFT J Gräfenstein, D Cremer Chemical Physics Letters 316 (5-6), 569-577, 2000 | 167 | 2000 |

An efficient algorithm for the density-functional theory treatment of dispersion interactions J Gräfenstein, D Cremer The Journal of chemical physics 130 (12), 2009 | 141 | 2009 |

Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals J Gräfenstein, E Kraka, D Cremer Physical Chemistry Chemical Physics 6 (6), 1096-1112, 2004 | 139 | 2004 |

Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way J Gräfenstein, D Cremer* Molecular Physics 103 (2-3), 279-308, 2005 | 130 | 2005 |

Density functional theory for open-shell singlet biradicals J Gräfenstein, E Kraka, D Cremer Chemical physics letters 288 (5-6), 593-602, 1998 | 121 | 1998 |

Long-range and short-range Coulomb correlation effects as simulated by Hartree–Fock, local density approximation, and generalized gradient approximation exchange functionals V Polo, J Gräfenstein, E Kraka, D Cremer Theoretical Chemistry Accounts 109, 22-35, 2003 | 116 | 2003 |

Calculation and analysis of NMR spin–spin coupling constants D Cremer, J Gräfenstein Physical Chemistry Chemical Physics 9 (22), 2791-2816, 2007 | 114 | 2007 |

Substituent Effects on the [N–I–N]^{+} Halogen BondACC Carlsson, K Mehmeti, M Uhrbom, A Karim, M Bedin, R Puttreddy, ... Journal of the American Chemical Society 138 (31), 9853-9863, 2016 | 108 | 2016 |

Counterion influence on the N–I–N halogen bond M Bedin, A Karim, M Reitti, ACC Carlsson, F Topić, M Cetina, F Pan, ... Chemical science 6 (7), 3746-3756, 2015 | 108 | 2015 |

On the diagnostic value of (Ŝ^{2}) in Kohn-Sham density functional theoryJ GRÄFENSTEIN, D Cremer Molecular Physics 99 (11), 981-989, 2001 | 98 | 2001 |

Symmetry of [N–X–N]+ halogen bonds in solution ACC Carlsson, J Gräfenstein, JL Laurila, J Bergquist, M Erdélyi Chemical Communications 48 (10), 1458-1460, 2012 | 87 | 2012 |

Influence of the self-interaction error on the structure of the DFT exchange hole V Polo, J Gräfenstein, E Kraka, D Cremer Chemical physics letters 352 (5-6), 469-478, 2002 | 87 | 2002 |

What correlation effects are covered by density functional theory? Y He, J GRÄFENSTEIN, E Kraka, D Cremer Molecular Physics 98 (20), 1639-1658, 2000 | 86 | 2000 |

Solvent effects on halogen bond symmetry ACC Carlsson, M Uhrbom, A Karim, U Brath, J Gräfenstein, M Erdélyi CrystEngComm 15 (16), 3087-3092, 2013 | 83 | 2013 |

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density J Gräfenstein, D Izotov, D Cremer The Journal of chemical physics 127 (21), 2007 | 82 | 2007 |