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[HTML][HTML] Enhancing CO2 adsorption performance of cold oxygen plasma-treated almond shell-derived activated carbons through ionic liquid incorporation
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 …
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
This study explores the theoretical design of novel curcumin-based structures with
enhanced nonlinear optical (NLO) characteristics. By systematically substituting hydroxyl …
enhanced nonlinear optical (NLO) characteristics. By systematically substituting hydroxyl …
Experimental and computational studies on oxygen functionalization of covalent triazine frameworks for enhanced hydrogen storage
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 …
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
The advancement of organic solar cell (OSC) technology depends on the creation of
photovoltaic (PV) materials with enhanced conduction band characteristics electrochemical …
photovoltaic (PV) materials with enhanced conduction band characteristics electrochemical …
Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties
Methods The review also discusses the importance of selecting appropriate exchange–
correlation functionals and basis sets to ensure the accuracy of DFT predictions. By …
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
Over the past decade, organic solar cells (OSCs) using electron-acceptor and electron-
donor materials have demonstrated significant potential in advanced optoelectronic …
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
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 …
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
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 …
(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
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) …
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
Numerous nanomaterials with strong antibacterial properties have been developed to
address microbial contamination and biofilm formation. In this work, cadmium oxide …
address microbial contamination and biofilm formation. In this work, cadmium oxide …