Malgorzata Olejniczak
Malgorzata Olejniczak
Centre of New Technologies (CeNT), University of Warsaw
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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
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), 014108, 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
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
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
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), 244713, 2008
Spin–Spin Coupling Constants Transmitted through Ir H⋅⋅⋅ H N Dihydrogen Bonds
M Olejniczak, M Pecul
ChemPhysChem 10 (8), 1247-1259, 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
NMR shielding constants in SeH2 and TeH2
M Jaszuński, M Olejniczak
Molecular Physics 111 (9-11), 1355-1363, 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
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
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
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
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, 359-373, 2021
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, ...
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
Cover Image, Volume 120, Issue 21
L Halbert, M Olejniczak, V Vallet, A Severo Pereira Gomes
International Journal of Quantum Chemistry 120 (21), e26496, 2020
Solvent effects on NMR shielding of MoO42- via relativistic Frozen Density Embedding
L Halbert, M Olejniczak, V Vallet, ASP Gomes
1res Journées Scientifiques du GDR 2035 SolvATE, 2018
Relativistic correlated calculations of the thermodynamics properties of gaseous plutonium oxides
S Kervazo, F Réal, F Virot, ASP Gomes, M Olejniczak, PW Ayers, V Vallet
Quatrième réunion annuelle du GDR ThéMS, 2016
Frozen-density Embedding Calculation of Second-order Magnetic Properties in the RelativisticFramework
A Severo Pereira Gomes, M Olejniczak, R Bast
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