366 citations · 455 across the 8 of their papers we have counts for
8 papers
BondMatcher: H-Bond Stability Analysis in Molecular Systems
Thomas Daniel, Malgorzata Olejniczak, Julien Tierny
This application paper investigates the stability of hydrogen bonds (H-bonds), as characterized by the Quantum Theory of Atoms in Molecules (QTAIM). First, we contribute a database…
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…
Topological data analysis of vortices in the magnetically-induced current density in LiH molecule
Małgorzata Olejniczak, Julien Tierny
A novel strategy for extracting axial (AV) and toroidal (TV) vortices in the magnetically-induced current density (MICD) in molecular systems is introduced, and its pilot applicati…
Relativistic Frozen Density Embedding calculations of solvent effects on the NMR shielding constants of transition metal nuclei
Malgorzata Olejniczak, Andrej Antusek, Michal Jaszunski
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Investigating solvent effects on the magnetic properties of molybdate ions (MoO) with relativistic embedding
Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet +1
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NM…
A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations
Małgorzata Olejniczak, André Severo Pereira Gomes, Julien Tierny
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topol…
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes
We report an implementation of the nuclear magnetic resonance (NMR) shielding (), isotope-independent indirect spin-spin coupling () and the magnetizability () tensors in…