| 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 | 304 | 2020 |
| 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 | 188 | 2001 |
| 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 | 186 | 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), 2006 | 134 | 2006 |
| 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 | 133 | 2009 |
| 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 | 127 | 2007 |
| Invited review: Relativistic wave-function based electron correlation methods T Fleig Chemical Physics 395, 2-15, 2012 | 120 | 2012 |
| 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), 2010 | 119 | 2010 |
| 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), 2005 | 114 | 2005 |
| 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), 2008 | 105 | 2008 |
| Electron electric dipole moment and hyperfine interaction constants for ThO T Fleig, MK Nayak Journal of Molecular Spectroscopy 300, 16-21, 2014 | 85 | 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, 347-356, 2007 | 76 | 2007 |
| Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+ S Knecht, HJA Jensen, T Fleig The Journal of chemical physics 128 (1), 2008 | 71 | 2008 |
| Electric dipole moments and the search for new physics R Alarcon, J Alexander, V Anastassopoulos, T Aoki, R Baartman, ... https://arxiv.org/abs/2203.08103, 2022 | 67 | 2022 |
| -odd and magnetic hyperfine-interaction constants and excited-state lifetime for T Fleig Physical Review A 96 (4), 040502, 2017 | 66 | 2017 |
| In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded M Denis, T Fleig The Journal of Chemical Physics 145 (21), 2016 | 64 | 2016 |
| 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 | 59 | 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 | 58 | 2002 |
| Electron electric-dipole-moment interaction constant for HfF from relativistic correlated all-electron theory T Fleig, MK Nayak Physical Review A—Atomic, Molecular, and Optical Physics 88 (3), 032514, 2013 | 57 | 2013 |
| Theoretical study on ThF+, a prospective system in search of time-reversal violation M Denis, MS Nørby, HJA Jensen, ASP Gomes, MK Nayak, S Knecht, ... New Journal of Physics 17 (4), 043005, 2015 | 52 | 2015 |
Jeppe OlsenVerificeret mail på chem.au.dk