[HTML][HTML] Enhancing CO2 adsorption performance of cold oxygen plasma-treated almond shell-derived activated carbons through ionic liquid incorporation

N Noorani, S Pourebrahimi, A Mehrdad - Journal of CO2 Utilization, 2024 - Elsevier
To enhance the CO 2 adsorption of almond shell-derived activated carbon (AC) samples
treated with cold oxygen plasma, the samples were impregnated with cholinium-amino acid …

DFT-assisted design of curcumin-based donor-π-bridge-acceptor molecular structures: Advancing nonlinear optical materials and sustainable organic solar cells

S Pourebrahimi, M Pirooz, A De Visscher - Journal of Molecular Structure, 2024 - Elsevier
This study explores the theoretical design of novel curcumin-based structures with
enhanced nonlinear optical (NLO) characteristics. By systematically substituting hydroxyl …

Experimental and computational studies on oxygen functionalization of covalent triazine frameworks for enhanced hydrogen storage

S Pourebrahimi, M Pirooz, A De Visscher - International Journal of …, 2024 - Elsevier
We report the hydrogen (H 2) storage performance of an oxygen-functionalized covalent
triazine framework (O-CTF) measured at 77 K and up to 20 bars. The O-CTF was …

Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics

Z Shafiq, N Akram, S Jamil, KM Zia… - Journal of Solid State …, 2025 - Elsevier
The advancement of organic solar cell (OSC) technology depends on the creation of
photovoltaic (PV) materials with enhanced conduction band characteristics electrochemical …

Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties

NMP Rosa, I Borges - Journal of Molecular Modeling, 2025 - Springer
Methods The review also discusses the importance of selecting appropriate exchange–
correlation functionals and basis sets to ensure the accuracy of DFT predictions. By …

Computational modeling of non-fullerene donor based on indacenodithiophene with amplified optoelectronic attributes for organic solar cells

A Mubarik, F Shafiq, M Bilal, N Rasool, AR Ayub… - Journal of Physics and …, 2025 - Elsevier
Over the past decade, organic solar cells (OSCs) using electron-acceptor and electron-
donor materials have demonstrated significant potential in advanced optoelectronic …

Experimental and computational insights into the iodine vapor capture by imine-and amine-linked covalent organic frameworks

S Asghari, I Mohammadpoor-Baltork, H Sabzyan… - Journal of …, 2024 - Elsevier
Iodine capture from gas phase has gained enormous environmental importance due to the
harmful effects of iodine pollution on human and other living organisms. In the current paper …

Design and computational analysis of benzothiadiazole-fluorene based molecules for organic light-emitting diodes and high-efficiency organic solar cells

R Kacimi, R Hayn, A Azaid, M Raftani, L Bejjit… - Materials Science in …, 2025 - Elsevier
Based on the experimental chromophore BTD-OMe, a series of new organic molecules
(BTD-OMe and BTD-M1-BTD-M5) were designed for use as active layers in organic light …

Investigating the acceptor tuned effect on INPOD-based efficient D-π-A organic chromophores for optoelectronic utilization through quantum chemical analysis

A Arunkumar, SK Ali, MA Manthrammel… - Materials Science in …, 2025 - Elsevier
In this study, the dye-sensitized solar cells and non-linear optical capabilities of newly
designed ((E)-2-amino-5-((5-(4-p-tolyl-1, 2, 3, 3a, 4, 8 b-hexahydrocyclopenta [b] indol-7-yl) …

One-pot wet ball milling synthesis of CdO@ GO nanocomposites with antimicrobial characteristics: Experimental and DFT studies

R Rafiei, AH Behroozi, M Bilal, V Vatanpour - Journal of Molecular Structure, 2025 - Elsevier
Numerous nanomaterials with strong antibacterial properties have been developed to
address microbial contamination and biofilm formation. In this work, cadmium oxide …