4 citations · 7 across the 6 of their papers we have counts for
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Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
Anne Justine Etindele, Abraham Ponra, Mark E. Casida +2
Buckminsterfullerene, C, has not only a beautiful truncated icosahedral (soccerball) shape, but simple Hückel calculations predict a three-fold degenerate lowest unoccupied…
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele +1
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave functio…
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…
Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method
Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1
Singlet oxygen (O2) comes in two flavors -- namely the dominant lower-energy a 1 Delta g state and the higher-energy shorter-lived b 1 Sigma + g state -- and plays a key role in ma…