3 papers
physics.chem-ph2018
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…
physics.chem-ph2018
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…
physics.chem-ph2017
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…