| 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 | 1416 | 2014 |
| An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation M Iliaš, T Saue The Journal of chemical physics 126 (6), 2007 | 563 | 2007 |
| Relativistic Hamiltonians for chemistry: A primer T Saue ChemPhysChem 12 (17), 3077-3094, 2011 | 519 | 2011 |
| DALTON, a molecular electronic structure program T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ... Release 1, 63, 2001 | 350 | 2001 |
| 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 | 273 | 2020 |
| On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties GA Aucar, T Saue, L Visscher, HJ Jensen The Journal of chemical physics 110 (13), 6208-6218, 1999 | 244 | 1999 |
| The molecular mean-field approach for correlated relativistic calculations J Sikkema, L Visscher, T Saue, M Iliaš The Journal of chemical physics 131 (12), 2009 | 242 | 2009 |
| Full four‐component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides L Visscher, T Enevoldsen, T Saue, HJA Jensen, J Oddershede Journal of computational chemistry 20 (12), 1262-1273, 1999 | 229 | 1999 |
| Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method T Saue, HJA Jensen The Journal of chemical physics 111 (14), 6211-6222, 1999 | 197 | 1999 |
| Four‐component relativistic Kohn–Sham theory T Saue, T Helgaker Journal of computational chemistry 23 (8), 814-823, 2002 | 195 | 2002 |
| Progress toward the first observation of parity violation in chiral molecules by high‐resolution laser spectroscopy B Darquié, C Stoeffler, A Shelkovnikov, C Daussy, A Amy‐Klein, ... Chirality 22 (10), 870-884, 2010 | 185 | 2010 |
| Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers T Saue, HJA Jensen The Journal of chemical physics 118 (2), 522-536, 2003 | 157 | 2003 |
| Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation L Visscher, T Saue The Journal of Chemical Physics 113 (10), 3996-4002, 2000 | 153 | 2000 |
| Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism H Jo/rgen Aa. Jensen, KG Dyall, T Saue, K Fægri Jr The Journal of chemical physics 104 (11), 4083-4097, 1996 | 152 | 1996 |
| Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions N Ismail, JL Heully, T Saue, JP Daudey, CJ Marsden Chemical physics letters 300 (3-4), 296-302, 1999 | 148 | 1999 |
| Principles and practices of molecular properties: Theory, modeling, and simulations P Norman, K Ruud, T Saue John Wiley & Sons, 2018 | 128 | 2018 |
| Relativistic four-component calculations of indirect nuclear spin–spin couplings in and T Enevoldsen, L Visscher, T Saue, HJA Jensen, J Oddershede The Journal of Chemical Physics 112 (8), 3493-3498, 2000 | 128 | 2000 |
| The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states L Visscher, T Saue, WC Nieuwpoort, K Faegri, O Gropen The Journal of chemical physics 99 (9), 6704-6715, 1993 | 126 | 1993 |
| Relativistic adiabatic time‐dependent density functional theory using hybrid functionals and noncollinear spin magnetization R Bast, HJA Jensen, T Saue International Journal of Quantum Chemistry 109 (10), 2091-2112, 2009 | 116 | 2009 |
| Direct relativistic MP2: properties of ground state CuF, AgF and AuF JK Laerdahl, T Saue, K Faegri Jr Theoretical Chemistry Accounts 97, 177-184, 1997 | 113 | 1997 |
