A publication of PCMT team makes it to the cover of International Journal of Quantum Chemistry.
In this study jointly conducted by Małgorzata Olejniczak (Center of New Technologies, Poland), André Severo Pereira Gomes (PCMT, PhLAM) and Julien Tierny (Laboratoire d'Informatique de Paris 6), the Topological Data Analysis (TDA) method are used to analyze the electron density and to screen the non-covalent chemical bond in the molecular complex Au4‐S‐C6H4S′‐Au′4.
While the analysis of electronic density by the Quantum Theory of Atoms ‐ In ‐ Molecules method (previous study) seemed to indicate the emergence of new topological characteristics in electronic density between gold atoms and hydrogen, as a result of relativistic effects, the TDA method establishes their low persistence values (which decrease with increasing size of the base assembly) thus suggesting that these characteristics are not significant.
This work opens the way to a wide use of TDA as robust analysis method of the electronic structure.
A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations
Małgorzata Olejniczak, André Severo Pereira Gomes Julien Tierny
Int. J. Quantum Chem. 2019, e26133