Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Autor: Ala Aldin M. H. M. Darghouth, Mark E. Casida, Walid Taouali, Kamel Alimi, Mathias P. Ljungberg, Peter Koval, Daniel Sánchez-Portal, Dietrich Foerster

Publikováno v: Computation, Vol 3, Iss 4, Pp 616-656 (2015)

Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) meth

Externí odkaz: https://doaj.org/article/5dee0dbb2c50446abf714b8e2d1c293d

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

Autor: Sacha Juillard, Roland Mitrić, Gabriela Calinao Correa, Mark E. Casida, Ala Aldin M. H. M. Darghouth, Alexander Humeniuk

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 its semi-empirical analog, namely, for TD density-functional tight bindi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8b76a1f0dda3ce339d3cab45c51f9b5
http://arxiv.org/abs/1803.00056

Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Autor: Kamel Alimi, Mathias P. Ljungberg, Walid Taouali, Dietrich Foerster, Peter Koval, Daniel Sánchez-Portal, Mark E. Casida, Ala Aldin M. H. M. Darghouth

Publikováno v: Computation
Volume 3
Issue 4
Pages 616-656
Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Digital.CSIC. Repositorio Institucional del CSIC
instname
Computation, Vol 3, Iss 4, Pp 616-656 (2015)

This article belongs to the Special Issue 50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory.
Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e0cc60a5c40e731beecbb6e25ac1014

Notre expérience des lambeaux inguinaux pédiculés. A propos de quatre-vingts cas

Autor: M. Guiga, H. Belhassine, A. Meherzi, M. Darghouth, N. Nahali, M.K. Fourati

Publikováno v: Annales de Chirurgie de la Main. 7:79-84

A series of 80 inguinal pedicle flaps was studied. These flaps were performed at the Aziza Othmana hospital in Tunis for various indications, predominantly for traumatic skin defects of the hand and sequelae of burns. This study evaluated the quality

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8760e13c27a2fdced30c308512355cb1
https://doi.org/10.1016/s0753-9053(88)80074-7

[Our experiences with pedicled groin flaps. Apropos of 80 cases]

Autor: M, Guiga, M K, Fourati, A, Meherzi, H, Belhassine, N, Nahali, M, Darghouth

Publikováno v: Annales de chirurgie de la main : organe officiel des societes de chirurgie de la main. 7(1)

A series of 80 inguinal pedicle flaps was studied. These flaps were performed at the Aziza Othmana hospital in Tunis for various indications, predominantly for traumatic skin defects of the hand and sequelae of burns. This study evaluated the quality

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::361f8110cef18888fe1af711832b223c
https://pubmed.ncbi.nlm.nih.gov/3044288