366 citations · 455 across the 8 of their papers we have counts for
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physics.chem-ph2019★ 9 cited
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…
physics.chem-ph2019★ 30 cited
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…