3 papers
physics.chem-ph2026
Local and Charge-Transfer Excitation of Pentacene-Buckminsterfullerene complexes
Ala Aldin M. Hani M. Darghouth, Omar A. Shareef, Firas A. AL-Lolage +1
The charge transfer state, the local excited state on pentacene, and the local excited state on buckminsterfullerene have been studied for four models of the pentacene-buckminsterf…
physics.chem-ph2025
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…
physics.chem-ph2024
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…