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 | 262 | 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 | 177 | 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 | 172 | 2003 |
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 |
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 | 126 | 2006 |
Invited review: Relativistic wave-function based electron correlation methods T Fleig Chemical Physics 395, 2-15, 2012 | 111 | 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), 2005 | 108 | 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), 2010 | 107 | 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), 2008 | 94 | 2008 |
Electron electric dipole moment and hyperfine interaction constants for ThO T Fleig, MK Nayak Journal of Molecular Spectroscopy 300, 16-21, 2014 | 80 | 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 | 73 | 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 | 64 | 2008 |
-odd and magnetic hyperfine-interaction constants and excited-state lifetime for T Fleig Physical Review A 96 (4), 040502, 2017 | 61 | 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 | 60 | 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 | 56 | 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 | 56 | 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 | 53 | 2013 |
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 | 50 | 2008 |
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 | 47 | 2015 |