3 papers
physics.chem-ph2026
Unravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
Guillaume Thiam, Leonardo Belpassi, Paola Belanzoni
The coordination properties of the emerging class of N-heterocyclic carbene-phosphinidene (NHCP) ligands have been reported to be strongly affected by the carbene (NHC) moiety, but…
physics.chem-ph2026
A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Giulia Gamboni, Loriano Storchi, Paola Belanzoni +1
Non-collinear density functional theories were developed to extend the use of established collinear exchange-correlation functionals to systems with unpaired electrons in the prese…
physics.chem-ph2023
Chemical bond analysis for the entire periodic table: Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
Diego Sorbelli, Paola Belanzoni, Loriano Storchi +4
Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and r…