An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches

F Abbas, U Ali, A Tallat, HMR Ahmad, SA Siddique… - Chemical Papers, 2022‏ - Springer
Herein present research work, we have designed benzodithiophene based four new
molecules (D 1–D 4) linked with different non fullerene end-capped acceptor units. The …

In-silico design, pharmacophore-based screening, and molecular docking studies reveal that benzimidazole-1,2,3-triazole hybrids as novel EGFR inhibitors targeting …

S Kumar, I Ali, F Abbas, A Rana, S Pandey… - Journal of …, 2024‏ - Taylor & Francis
Lung cancer is a complex and heterogeneous disease, which has been associated with
various molecular alterations, including the overexpression and mutations of the epidermal …

Designing and theoretical study of dibenzocarbazole derivatives based hole transport materials: application for perovskite solar cells

H Etabti, A Fitri, AT Benjelloun, M Benzakour… - Journal of …, 2023‏ - Springer
Hole-transporting materials (HTMs) are essentials in producing the efficient and stable
perovskite solar cells (PSCs). In this article, we provided the investigation results of …

Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach

M Khalid, A Tariq, AAC Braga, R Alotaibi, SC Ojha - Scientific Reports, 2024‏ - nature.com
Currently, polycyclic aromatic compounds in organic solar cells (OSCs) have gained
substantial consideration in research communities due to their promising characteristics …

Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar …

F Abbas, U Ali, HMR Ahmad, A Tallat… - Computational and …, 2022‏ - Elsevier
Four acceptor–donor-acceptor (ADA) type of iodo-substituted subphthalocyanine (Subpcs)
donor molecules have been designed with π-conjugated rigid tetrahedral geometry in which …

The conformational control of small DAD organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis

U Ali, H Etabti, HMR Ahmad, SU Zafar - Computational and Theoretical …, 2022‏ - Elsevier
Four naphthalene diimide (NDI) based small organic solar cells have been studied with for
photoexcited and photovoltaic properties. Density functional theory and Tamm-Dancoff …

Body centered non-fullerene acceptors substitution on triangular shaped Sub-phthalocyanines (SubPcs) based ADA organic solar cells: A step toward new strategies …

F Abbas, U Ali, HMR Ahmad, A Tallat… - Optical and Quantum …, 2022‏ - Springer
Abstract For Acceptor–Donor-Accepter (ADA) type of triangular shaped sub-phthalocyanines
(SubPcs) donor molecules namely SubPcs-EDM (sub-phthalocyanines-ethylidene di …

An extension of electron acceptor sites around Thiazolothiazole unit for evaluation of large power conversion efficiency: A theoretical insight

U Ali, F Abbas - Spectrochimica Acta Part A: Molecular and …, 2022‏ - Elsevier
Small organic solar cells containing thiazolothiazole unit as an electron acceptor for solution
processed bulk heterojunction (BHJ) small donor-acceptor-donor (DAD) type materials have …

Fine tuning the optical properties and Frontier orbital energy in pyrrolylenones as an example of D–π–A sensitizers via functionalization of the molecular backbone

AV Afonin, D Rusinska-Roszak, DV Pavlov - New Journal of Chemistry, 2025‏ - pubs.rsc.org
Using pyrrolylenones as examples of D–π–A push–pull molecules with intramolecular
charge transfer, the common principles of tuning the HOMO and LUMO energy levels and …

A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors

S Moeed, R Bousbih, AR Ayub, NNA Jafar… - Journal of Molecular …, 2024‏ - Elsevier
In the current quantum chemical study, indacenodithiophene donor core-based the end-
capped alterations of the reference chromophore BTR drafted eight A2-A1-D-A1-A2 type …