6 citations · 6 across the 1 of their papers we have counts for
3 papers
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…
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…