| 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 | 308 | 2020 |
| A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis M Olejniczak, R Bast, T Saue, M Pecul The Journal of chemical physics 136 (1), 2012 | 103 | 2012 |
| NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of 31P P Lantto, K Jackowski, W Makulski, M Olejniczak, M Jaszuński The Journal of Physical Chemistry A 115 (38), 10617-10623, 2011 | 53 | 2011 |
| A topological data analysis perspective on noncovalent interactions in relativistic calculations M Olejniczak, A Severo Pereira Gomes, J Tierny International Journal of Quantum Chemistry 120 (8), e26133, 2020 | 45 | 2020 |
| 4-Component relativistic magnetically induced current density using London atomic orbitals D Sulzer, M Olejniczak, R Bast, T Saue Physical Chemistry Chemical Physics 13 (46), 20682-20689, 2011 | 39 | 2011 |
| Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal M Olejniczak, M Pecul, B Champagne, E Botek The Journal of chemical physics 128 (24), 2008 | 34 | 2008 |
| Spin–Spin Coupling Constants Transmitted through Ir H⋅⋅⋅ H N Dihydrogen Bonds M Olejniczak, M Pecul ChemPhysChem 10 (8), 1247-1259, 2009 | 25 | 2009 |
| On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework M Olejniczak, R Bast, ASP Gomes Physical Chemistry Chemical Physics 19 (12), 8400-8415, 2017 | 24 | 2017 |
| NMR shielding constants in group 15 trifluorides TE Field-Theodore, M Olejniczak, M Jaszuński, DJD Wilson Physical Chemistry Chemical Physics 20 (35), 23025-23033, 2018 | 18 | 2018 |
| Strong enhancement of parity violation effects in chiral uranium compounds M Wormit, M Olejniczak, AL Deppenmeier, A Borschevsky, T Saue, ... Physical Chemistry Chemical Physics 16 (32), 17043-17051, 2014 | 18 | 2014 |
| NMR shielding constants in SeH2 and TeH2 M Jaszuński, M Olejniczak Molecular Physics 111 (9-11), 1355-1363, 2013 | 18 | 2013 |
| Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules A Antušek, M Jaszuński, M Olejniczak Computational and Theoretical Chemistry 970 (1-3), 54-60, 2011 | 15 | 2011 |
| Investigating solvent effects on the magnetic properties of molybdate ions () with relativistic embedding L Halbert, M Olejniczak, V Vallet, A Severo Pereira Gomes International Journal of Quantum Chemistry 120 (21), e26207, 2020 | 11 | 2020 |
| Topological data analysis of vortices in the magnetically-induced current density in LiH molecule M Olejniczak, J Tierny Physical Chemistry Chemical Physics 25 (8), 5942-5947, 2023 | 10 | 2023 |
| Relativistic frozen density embedding calculations of solvent effects on the nuclear magnetic resonance shielding constants of transition metal nuclei M Olejniczak, A Antušek, M Jaszuński International Journal of Quantum Chemistry 121 (22), e26789, 2021 | 5 | 2021 |
| Report of the TopoInVis TTK Hackathon: experiences, lessons learned, and perspectives J Lukasczyk, J Beran, W Engelke, M Falk, A Friederici, C Garth, ... Topological Methods in Data Analysis and Visualization VI: Theory …, 2021 | 5 | 2021 |
| Interoperable workflows by exchanging grid-based data between quantum-chemical program packages K Focke, M De Santis, M Wolter, JA Martinez B, V Vallet, ... The Journal of Chemical Physics 160 (16), 2024 | 3 | 2024 |
| Modeling environment effect on heavy-element compounds M Olejniczak, V Vallet, ASP Gomes Comprehensive Computational Chemistry 3, 129-154, 2024 | 1 | 2024 |
| Correction: Strong enhancement of parity violation effects in chiral uranium compounds M Wormit, M Olejniczak, AL Deppenmeier, A Borschevsky, T Saue, ... Physical Chemistry Chemical Physics 16 (46), 25650-25650, 2014 | 1 | 2014 |
| Quantum chemical investigation of intramolecular hydrogen bonds in oxygenated aromatic molecules: influence of ring size, donor/acceptor groups and substituants J Bruckhuisen, CG Pech, G Dhont, A Cuisset, M Olejniczak, M Goubet, ... International Symposium on Molecular Spectroscopy, 2022 | | 2022 |
