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Malgorzata Olejniczak
Malgorzata Olejniczak
Centre of New Technologies (CeNT), University of Warsaw
Dirección de correo verificada de cent.uw.edu.pl - Página principal
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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), 2020
3272020
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
1052012
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
532011
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
442020
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
402011
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
342008
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
252017
Spin–Spin Coupling Constants Transmitted through Ir H⋅⋅⋅ H N Dihydrogen Bonds
M Olejniczak, M Pecul
ChemPhysChem 10 (8), 1247-1259, 2009
252009
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
182018
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
182014
NMR shielding constants in SeH2 and TeH2
M Jaszuński, M Olejniczak
Molecular Physics 111 (9-11), 1355-1363, 2013
182013
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
162011
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
102023
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
102020
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
52021
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
52021
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
32024
Modeling environment effect on heavy-element compounds
M Olejniczak, V Vallet, ASP Gomes
Comprehensive Computational Chemistry 3, 129-154, 2024
22024
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
12014
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
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Artículos 1–20