24 citations · 36 across the 6 of their papers we have counts for
6 papers
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…
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…
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the MLCT MC Transition-State Barrier for Gas-Phase [Ru(NN)] Polypyridine Complexes
Denis Magero, Ala Aldin M. H. M. Darghouth, Mark E. Casida
Luminescence lifetimes of Ruthenium (II) polypyridine compounds is thought to be controlled by the barrier to conversion of triplet metal-ligand charge transfer (MLCT) state…
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…
Density-Functional Theory Study of the Optoelectronic Properties of π-Conjugated Copolymers for Organic Light-Emitting Diodes
Tarek Mestiri, Ala Aldin M. H. M. Darghouth, Mark E. Casida +1
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have…