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20212026
most citedDiagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems

4 citations · 8 across the 7 of their papers we have counts for

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Showing 2022Show all

2 papers · 1 filter

physics.chem-ph2022

Binding Energies for Successive Addition Reaction of .OH with C60 : A Laboratory for Testing Frontier Molecular Orbital Theory

Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1

We study the successive addition reaction of .OH on fullerene C60. We confirm that the lowest energy isomers of C60(OH)n form a belt of hydroxyl groups around the equator of C60, b…

physics.ed-ph2022★ 2 cited

A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k

Nabila B. Oozeer, Abraham Ponra, Anne Justine Etindele +1

One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical…