Academic publishing
In preparation:
- 2026 Topological Data Analysis for Quantum Chemistry Practices, M. Olejniczak, J. Tierny: a book, to be published by John Wiley & Sons, Inc., Hoboken, New Jersey.
Book chapters:
- 2024 Modeling Environment Effects on Heavy-Element Compounds, M. Olejniczak, V. Vallet, A. S. P. Gomes: Comprehensive Computational Chemistry, Volume 3, 129–154 (2024), link to publisher site
Papers in refereed journals:
2025 BondMatcher: H-Bond Stability Analysis in Molecular Systems, T. Daniel, M. Olejniczak, J. Tierny: arXiv IEEE TVCG code data - availability and description
2024 Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages, K. Focke, M. De Santis, M. Wolter, J. A. Martinez B, V. Vallet, A. S. P. Gomes, M. Olejniczak, C. R. Jacob: J. Chem. Phys., 160, 162503 (2024), arXiv J. Chem. Phys.
2023 Topological data analysis of vortices in the magnetically-induced current density in LiH molecule, M. Olejniczak, J. Tierny: Phys. Chem. Chem. Phys. 25, 5942 (2023), arXiv, Phys. Chem. Chem. Phys. data on Zenodo
2021 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: Int. J. Quantum Chem. 121 (22), e26789 (2021), arXiv, Int. J. Quantum Chem., data on Zenodo
2020 The DIRAC code for relativistic molecular calculations, T. Saue et al.: J. Chem. Phys. 152, 204104 (2020), arXiv, J. Chem. Phys.
2020 Investigating solvent effects on the magnetic properties of molybdate ions (MoO2-4) with relativistic embedding, L. Halbert, M. Olejniczak, V. Vallet, A. Severo Pereira Gomes: Int. J. Quantum Chem. 120 (21), e26207 (2020), arXiv, Int. J. Quantum Chem.
2019 A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations, M. Olejniczak, A. Severo Pereira Gomes, J. Tierny: Int. J. Quantum Chem. 120 (8), e26133 (2019), About, arXiv, Int. J. Quantum Chem.,
data on Zenodo; cover image: Int. J. Quantum Chem. 120 (8), e261992018 NMR shielding constants in group 15 trifluorides, T. E. Field-Theodore, M. Olejniczak, M. Jaszuński, D. J. D. Wilson: Phys. Chem. Chem. Phys. 20, 23025 (2018), Phys. Chem. Chem. Phys.
2017 On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework, M. Olejniczak, R. Bast, A. Severo Pereira Gomes: Phys. Chem. Chem. Phys. 19, 8400 (2017), arXiV, Phys. Chem. Chem. Phys., data on Zenodo:part1, data on Zenodo:part2
2014 Strong enhancement of parity violation effects in chiral uranium compounds, M. Wormit, M. Olejniczak, A.-L. Deppenmeier, A. Borschevsky, T. Saue, P. Schwerdtfeger: Phys. Chem. Chem. Phys. 16, 17043 (2014), Phys. Chem. Chem. Phys., correction
2013 NMR shielding constants in SeH2 and TeH2,
M. Olejniczak, M. Jaszuński: Mol. Phys. 111, 1355 (2013), Mol. Phys.2012 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: J. Chem. Phys. 136, 014108 (2012), J. Chem. Phys., correction
2011 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: J. Phys. Chem. A, 115, 10617 (2011), J. Phys. Chem. A
2011 4-Component relativistic magnetically induced current density using London atomic orbitals, D. Sulzer, M. Olejniczak, R. Bast, T. Saue: Phys. Chem. Chem. Phys. 13, 20682 (2011), Phys. Chem. Chem. Phys.
2011 Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules, A. Antušek, M. Jaszuński, M. Olejniczak: Comput. Theor. Chem. 970, 54 (2011), Comput. Theor. Chem.
2009 Spin–Spin Coupling Constants Transmitted through IrH—HN Dihydrogen Bonds, M. Olejniczak, M. Pecul: ChemPhysChem 10, 1247 (2009), ChemPhysChem
2008 Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal, M. Olejniczak, M. Pecul, B. Champagne, E. Botek: J. Chem. Phys. 128, 244713 (2008), J. Chem. Phys.