263 citations · 1.2k across the 27 of their papers we have counts for
3 papers · 2 filters
Smooth models for the Coulomb potential
Cristina E. González-Espinoza, Paul. W Ayers, Jacek Karwowski +1
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do…
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…
On the Multi-Reference Nature of Plutonium Oxides: PuO, PuO, PuO and PuO(OH)
Katharina Boguslawski, Florent Réal, Paweł Tecmer +5
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising fro…