Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in "simple" DFT-based approaches to multideterminantal problems
Ponra, Abraham, Bakasa, Carolyne, Etindele, Anne Justine, Casida, Mark E
Published in The Journal of chemical physics (28.12.2023)
Published in The Journal of chemical physics (28.12.2023)
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Journal Article
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Ponra, Abraham, Bakasa, Carolyne, Etindele, Anne Justine, Casida, Mark E
Year of Publication 02.09.2023
Year of Publication 02.09.2023
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Journal Article
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
Etindele, Anne Justine, Ponra, Abraham, Casida, Mark E, Cisneros, G. Andrés, Nochebuena, Jorge
Year of Publication 01.10.2024
Year of Publication 01.10.2024
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Journal Article
Binding Energies for Successive Addition Reaction of .OH with C60 : A Laboratory for Testing Frontier Molecular Orbital Theory
Ponra, Abraham, Etindele, Anne Justine, Motapon, Ousmanou, Casida, Mark Eurl
Year of Publication 20.12.2022
Year of Publication 20.12.2022
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Journal Article
Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method
Ponra, Abraham, Etindele, Anne Justine, Motapon, Ousmanou, Casida, Mark E
Published in arXiv.org (27.07.2021)
Published in arXiv.org (27.07.2021)
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Journal Article
A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k
Oozeer, Nabila B, Ponra, Abraham, Etindele, Anne Justine, Casida, Mark E
Published in arXiv.org (29.11.2022)
Published in arXiv.org (29.11.2022)
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Paper
Journal Article
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Ponra, Abraham, Bakasa, Carolyne, Etindele, Anne Justine, Casida, Mark E
Published in arXiv.org (02.09.2023)
Get full text
Published in arXiv.org (02.09.2023)
Paper