4 citations · 7 across the 7 of their papers we have counts for
7 papers
Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
Kevin Ndang Amassa, Jean-Pierre Tchapet Njafa, Anne Justine Etindele +2
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically explo…
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…
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…
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…
Static and dynamic dipole polarizability of cylindrically confined hydrogen atom
S. A. Ndengué, O. Motapon, R. L. Melingui Melono +1
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used fo…