| An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation M Iliaš, T Saue The Journal of chemical physics 126 (6), 064102, 2007 | 467 | 2007 |
| The molecular mean-field approach for correlated relativistic calculations J Sikkema, L Visscher, T Saue, M Iliaš The Journal of chemical physics 131 (12), 124116, 2009 | 185 | 2009 |
| 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), 204104, 2020 | 122 | 2020 |
| Theoretical study of PbO and the PbO anion M Iliaš, HJA Jensen, V Kellö, BO Roos, M Urban Chemical physics letters 408 (4-6), 210-215, 2005 | 101 | 2005 |
| Relativistic effects in atomic and molecular properties M Iliaš, V Kelloe, M Urban Acta Physica Slovaca. Reviews and Tutorials 60 (3), 259-391, 2010 | 89 | 2010 |
| Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF M Iliaš, P Furdík, M Urban The Journal of Physical Chemistry A 102 (27), 5263-5268, 1998 | 60 | 1998 |
| Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory M Iliaš, T Saue, T Enevoldsen, HJA Jensen The Journal of chemical physics 131 (12), 124119, 2009 | 56 | 2009 |
| Analysis of parity violation in chiral molecules R Bast, A Koers, ASP Gomes, M Iliaš, L Visscher, P Schwerdtfeger, ... Physical Chemistry Chemical Physics 13 (3), 864-876, 2011 | 53 | 2011 |
| Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties M Iliaš, V Kellö, L Visscher, B Schimmelpfennig The Journal of Chemical Physics 115 (21), 9667-9674, 2001 | 47 | 2001 |
| Relativistic study of nuclear-anapole-moment effects in diatomic molecules A Borschevsky, M Iliaš, VA Dzuba, VV Flambaum, P Schwerdtfeger Physical Review A 88 (2), 022125, 2013 | 45 | 2013 |
| Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer M Hanni, P Lantto, M Iliaš, HJA Jensen, J Vaara The Journal of chemical physics 127 (16), 164313, 2007 | 43 | 2007 |
| Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory M Iliaš, HJA Jensen, R Bast, T Saue Molecular Physics 111 (9-11), 1373-1381, 2013 | 28 | 2013 |
| DIRAC, a relativistic ab initio electronic structure program L Visscher, HJA Jensen, T Saue, R Bast, S Dubillard, KG Dyall, U Ekstrom, ... Release DIRAC13 http://www. diracprogram. org, 2013 | 23* | 2013 |
| Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited M Iliaš, V Pershina Inorganic chemistry 56 (3), 1638-1645, 2017 | 21 | 2017 |
| P-odd interaction constant W A from relativistic ab initio calculations of diatomic molecules A Borschevsky, M Iliaš, VA Dzuba, K Beloy, VV Flambaum, ... Physical Review A 85 (5), 052509, 2012 | 20 | 2012 |
| Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory Y Hao, M Iliaš, E Eliav, P Schwerdtfeger, VV Flambaum, A Borschevsky Physical Review A 98 (3), 032510, 2018 | 19 | 2018 |
| DIRAC, a relativistic ab initio electronic structure program, release DIRAC11 R Bast, T Saue, L Visscher, HJ Aa. Jensen, V Bakken, KG Dyall, ... | 19 | 2012 |
| Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects M Iliaš, P Neogrády Chemical physics letters 309 (5-6), 441-449, 1999 | 19 | 1999 |
| Nuclear-spin-dependent parity violation in diatomic molecular ions A Borschevsky, M Iliaš, VA Dzuba, K Beloy, VV Flambaum, ... Physical Review A 86 (5), 050501, 2012 | 18 | 2012 |
| Dirac, a relativistic ab initio electronic structure program, Release DIRAC08 L Visscher, HJA Jensen, T Saue, S Dubbilard, R Bast, KG Dyall, ... With new contributions from Bast R, Dubillard S, Dyall KG, Ekstrsm U, Eliav …, 2008 | 17 | 2008 |
Trond SaueResearcher, Laboratoire de Chimie et Physique Quantiques, CNRS/Université de ToulouseVerified email at irsamc.ups-tlse.fr
