The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction T Fleig, J Olsen, CM Marian The Journal of Chemical Physics 114 (11), 4775-4790, 2001 | 121 | 2001 |

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 |

Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine M Etinski, T Fleig, CM Marian The Journal of Physical Chemistry A 113 (43), 11809-11816, 2009 | 111 | 2009 |

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2 … T Fleig, J Olsen, L Visscher The Journal of chemical physics 119 (6), 2963-2971, 2003 | 107 | 2003 |

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent … T Fleig, HJA Jensen, J Olsen, L Visscher The Journal of chemical physics 124 (10), 104106, 2006 | 96 | 2006 |

Invited review: Relativistic wave-function based electron correlation methods T Fleig Chemical Physics 395, 2-15, 2012 | 85 | 2012 |

Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations F Neese, A Wolf, T Fleig, M Reiher, BA Hess The Journal of chemical physics 122 (20), 204107, 2005 | 83 | 2005 |

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 | 70 | 2010 |

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules J Thyssen, T Fleig, HJA Jensen The Journal of chemical physics 129 (3), 034109, 2008 | 66 | 2008 |

Electron electric dipole moment and hyperfine interaction constants for ThO T Fleig, MK Nayak Journal of Molecular Spectroscopy 300, 16-21, 2014 | 63 | 2014 |

A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr T Fleig, LK Sørensen, J Olsen Theoretical Chemistry Accounts 118 (2), 347-356, 2007 | 54 | 2007 |

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 | 53 | 2008 |

Electronic and Vibrational Spectroscopy of 1‐Methylthymine and its Water Clusters: The Dark State Survives Hydration M Busker, M Nispel, T Häber, K Kleinermanns, M Etinski, T Fleig ChemPhysChem 9 (11), 1570-1577, 2008 | 47 | 2008 |

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 | 46 | 2009 |

Electric dipole polarizabilities of the halogen atoms in and states: Scalar relativistic and two-component configuration-interaction calculations T Fleig, AJ Sadlej Physical Review A 65 (3), 032506, 2002 | 46 | 2002 |

Electron electric-dipole-moment interaction constant for HfF from relativistic correlated all-electron theory T Fleig, MK Nayak Physical Review A 88 (3), 032514, 2013 | 43 | 2013 |

Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited T Fleig, L Visscher Chemical physics 311 (1-2), 113-120, 2005 | 39 | 2005 |

Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations T Fleig Physical Review A 72 (5), 052506, 2005 | 35 | 2005 |

In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded M Denis, T Fleig The Journal of Chemical Physics 145 (21), 214307, 2016 | 34 | 2016 |

Relativistic quantum chemistry on quantum computers L Veis, J Višňák, T Fleig, S Knecht, T Saue, L Visscher, J Pittner Physical Review A 85 (3), 030304, 2012 | 33 | 2012 |