173 citations
- University of MarouaCM18 papers
- Centre National de la Recherche ScientifiqueFR13 papers
- University of DoualaCM13 papers
- University of NgaoundéréCM11 papers
- École Nationale Supérieure Polytechnique de YaoundéCM8 papers
- Stellenbosch UniversityZA7 papers
- University of SannioIT7 papers
- African Institute for Mathematical SciencesZA6 papers
- Max Planck Institute for Gravitational PhysicsDE6 papers
- Université de DschangCM6 papers
- Département de Chimie MoléculaireFR5 papers
- Institut de Chimie Moléculaire de GrenobleFR5 papers
4 papers · 1 filter
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
Mark E. Casida, Abraham Ponra, Carolyne Bakasa +1
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then u…
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…
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…