970 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Département de Chimie MoléculaireFR14 papers
- Centre National de la Recherche ScientifiqueFR11 papers
- Université Grenoble AlpesFR9 papers
- Université de Yaoundé ICM5 papers
- Université Joseph FourierFR5 papers
- University of MarouaCM5 papers
- Technical University of KenyaKE3 papers
- CEA GrenobleFR2 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR2 papers
- Institut Nanosciences et CryogénieFR2 papers
- University of MosulIQ2 papers
- University of WürzburgDE2 papers
14 papers
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…
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN
Ala Aldin M. H. M. Darghouth, Denis Magero, Mark E. Casida
Ruthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoac…
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…
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…
Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction
Ala Aldin M. H. M. Darghouth, Mark E. Casida, Xi Zhu +6
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two c…
Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
Ala Aldin M. H. M. Darghouth, Gabriela Calinao Correa, Sacha Juillard +3
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for it…
Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes
Denis Magero, Mark E. Casida, George Amolo +2
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ra…
Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory
Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida +4
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are co…
Progress in Time-Dependent Density-Functional Theory
M. E. Casida, M. Huix-Rotllant
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction…
Real-Time Dynamics and Conical Intersections
Mark Earl Casida, Bhaarathi Natarajan, Thierry Deutsch
This book chapter is a general introduction to photo-dynamics. An outlined structure to the theoretical studies on classical/quantum/mixed dynamics were described from the literatu…
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…
Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane
Felipe Cordova, L. Joubert Doriol, Andrei Ipatov +3
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensiv…