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Herein, we report a novel and powerful approach developed to lower the manufacturing costs of PSCs and make them powerful and cost-effective technology through identifying more efficient and low-cost dopant-free hole-transport materials (HTMs) for PSCs by avoiding the shotgun approach of synthesizing hundreds or thousands of HTMs, fabricate devices and characterize them to identify the best performing candidate(s). With these in mind, the primary objective of this study is to develop a machine learning model extracted from automated-quantitative structure–property relationship (autoQSPR) models that could accurately predict various photovoltaic properties, including power conversion efficiency (PCE), open-circuit photovoltage (VOC), and short-circuit photocurrent (JSC), of dopant-free HTM-based PSCs. High-efficacy AutoQSPR models capable of accurately predicting photovoltaic properties were developed by considering experimental photovoltaic property data sets from dopant-free HTMs used in the fabrication of PSCs with different architectures, e.g., conventional (n–i–p) and inverted (p–i–n), which are fabricated using methyl ammonium lead halides (MALHs) or mixed cation lead halides, were used to develop high efficacy autoQSPR models capable of accurate predictions of photovoltaic properties. The Schrodinger Suite was utilized to build autoQSPR models to predict PCE, VOC, and JSC utilizing different kinds of molecular descriptors such as 2D binary fingerprints, one dimensional (1D), two dimensional (2D), and three dimensional (3D). Notably, 2D binary fingerprint descriptors generate models that outperform 1D, 2D, and 3D molecular descriptors calculated using the well-known PaDEL calculator. The developed autoQSPR models were improved when the PSC configurations were considered and a significant predictive ability (test set Q2 > 0.5) was achieved for all autoQSPR models that involved the use of 2D binary fingerprint descriptors. The model confidence was validated by the utilization of dopant-free HTMs that were not present in the original dataset used to build the models. Furthermore, the most efficient models were used to propose potential HTM candidates to benefit the scientific community and scholars. [ABSTRACT FROM AUTHOR]

A series of 2,2′‐(1,4‐phenylene)bis(N‐substituted phenylthiazolidine‐4‐amide) derivatives, denoted as (A3–9), were synthesized, and characterized for their potential applications against prostate cancer cells (PC3), and Candida albicans fungi. These compounds incorporate various substituents on the phenyl ring such as 4‐NO2, 3‐NO2, 4‐COCH3, 4‐H, 4‐OCH3, 4‐OCH2CH3, and 4‐Cl. The chemical structures of these derivatives were confirmed by NMR, FTIR, and mass spectroscopy. Biological assays, utilizing the MTT assay for prostate cancer cells (PC3) and the disk diffusion assay for Candida albicans fungi, were conducted to evaluate the bioactivity of these compounds. The results revealed promising cytotoxic and antifungal activities. Specifically, compounds A3 (IC50=69.74±0.96), A4 (IC50=63.64±0.950), and A9 (IC50=57.14±0.88 μg/mL) exhibited notable potency against PC3 cells, while A7 and A8 exhibited considerable antifungal efficacy against Candida albicans with MIC of 312 μg/mL. Moreover, density functional theory (DFT) simulations were used to study electronic properties and reactivity descriptors such as energy gap (Eg), ionization potential (IP), electron affinity (EA), chemical potential (μ), chemical hardness (η), global softness (σ), electronegativity (χ), and electrophilicity (ω) to gain a better understanding of the Structure‐Activity Relationship (SAR). Molecular docking analysis against DNA Gyrase and EGFR tyrosine kinase enzymes revealed strong binding interactions of the investigated molecules within their active sites, making them valuable candidates for further development as therapeutic agents against prostate cancer and fungal infections. POM analysis indicates the presence of two antifungal pharmacophore sites (O1δ−, O2δ−) and (O3δ−, O4δ−), as well as two antitumor pharmacophore sites (O1δ−, NH1δ+) and (O4δ−, NH2δ+). [ABSTRACT FROM AUTHOR]

This paper shows the design and implementation of a multimode optical source in the VPIphotonics software. Considering all the powerful features this software provides, the absence of a device such as a multimode source in its library constitutes a limitation for particular simulations. The use of single‐mode optical sources available in the library allows for obtaining a multimode spectrum. The mathematical relationship that describes a multimode optical source is numerically evaluated in MATLAB. Afterward, this graphical result is compared with the obtained in the VPIphotonics software. The importance of using this type of optical source resides in its applications for modern optical communications systems, microwave photonic filters (MPFs), opto‐electronic oscillators (OEOs), and sensors. This implementation aims to drive virtual systems where required, and by setting its parameters similar to the real ones, it allows good studying and understanding of system responses. Even more, it predicts or ensures the results of experimental systems by having the possibility to vary different parameters. A practical application of the obtained multimode optical spectrum is shown with its use in the implementation of an MPF. This last simulation is experimentally corroborated. This work presents a technique for designing a multimode optical source in this particular software and provides also academics and students, with a methodology for the use of this software for this kind of photonic design. [ABSTRACT FROM AUTHOR]

Dopamine (3,4‐dihydroxyphenethylamine) (DA) plays an important role in influencing emotions, pleasure sensations, concentration, pain, and coordination of body movements. However, abnormal levels of DA in the brain can lead to Parkinson's, Alzheimer's, or schizophrenia diseases. A biosensor is defined as an analytical tool that combines certain biological recognition components with a physical transducer. A comprehensive study was conducted to enhance the performance of DA detection by incorporating reduced graphene oxide (rGO), polypyrrole (PPy), and nickel oxide (NiO) into the glassy carbon electrode (GCE). DA levels were measured using cyclic voltammetry (CV) with a three‐electrode configuration. Material characterization was evaluated by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). The results obtained indicate that PPy/rGO/NiO/GCE has a detection limit of 0.195 mM and a sensitivity of 25.887 A mM−1 cm−2 for a linear range of 0.01–1 mM. [ABSTRACT FROM AUTHOR]

The increasing global demand for energy and growing environmental concerns emphasize the crucial role of solar energy as a sustainable and nondepletable resource. Solar cells, particularly dye‐sensitized solar cells (DSSCs), have gained prominence due to their efficient conversion of solar power, ecofriendly manufacturing processes, and noteworthy stability. Current research in sustainable energy focuses on transitioning from metal‐based to metal‐free organic materials. Tandem solar cells, combining n‐type and p‐type semiconductors sensitized with diverse photoactive dyes, show potential to surpass thermodynamic limits in photon conversion efficiency. Notably, the exploration of n‐type DSSCs as photoanodes in tandem architectures is promising. However, the absence of efficient p‐type photoactive cathodes remains a significant obstacle. Global research efforts are dedicated to addressing charge recombination issues in NiO‐based devices to enhance the efficiency of p‐type DSSCs. The success of any DSSC hinges on the selection of dyes/sensitizers with suitable anchoring groups, wide absorption in the visible–NIR region, and a high extinction coefficient. This article comprehensively reviews advancements in developing highly efficient p‐type sensitizers, emphasizing their pivotal role in unlocking the full potential of tandem solar cells. [ABSTRACT FROM AUTHOR]

Novel mero/bis-mero cyanine dyes based on N-bridgehead imidazo[1,2-g]quinolino[2,1-a][2,6]naphthyridine have been synthesized and characterized to evaluate intramolecular charge transfer (ICT) effect on the energy gap ([E.sub.0-0]). The UV-vis and emission spectral studies revealed that dyes are absorbed in the region of [[lambda].sub.max] 485-577 nm and emitted at 567-673 nm. Their solvatochromic behavior in solvents of various polarities, C[Cl.sub.4], [C.sub.6][H.sub.6], [H.sub.2]O, CH[Cl.sub.3], acetone, and DMF, was studied to emphasize the effect of solvent polarity on the absorption maxima, molar extinction coefficients of the dyes, and excitation energy of the dyes. Their electron cloud delocalization in HOMO/LUMO levels were studied by DFT using Gaussian 09 software. Timedependent density functional theory (TD-DFT) was applied to theoretically explore the first excitation energy ([E.sub.0-0]) of these dyes, which was in good agreement with experimental results. Key words: mero cyanine, TD-DFT calculations, solvatochromic behavior, photo-physical properties. Nous avons synthetise et caracterise des colorants a base de mero/bis-merocyanine a structure d'imidazo[1,2-g] quinolino[2,1-a][2,6]naphthyridine avec un atome d'azote en tete de pont en vue d'evaluer l'effet de transfert de charge intramoleculaire (TCI) sur la largeur de la bande interdite ([E.sub.0-0]). Les etudes spectroscopiques d'absorption UV-vis et d'emission ont revele que les colorants absorbaient dans la region [[lambda].sub.max] de 485 a 577 nm et emettaient dans la region de 567 a 673 nm. Nous avons etudie leur comportement solvatochromique dans des solvants de divers degres de polarite (a savoir C[Cl.sub.4], [C.sub.6][H.sub.6], [H.sub.2]O, CH[Cl.sub.3], acetone et DMF) en vue de mettre en evidence l'effet de la polarite du solvant sur les maxima d'absorption, les coefficients d'extinction molaire et l'energie d'excitation des colorants. Nous avons etudie la delocalisation de leur nuage electronique aux niveaux HOMO/LUMO par calculs DFT a l'aide du logiciel Gaussian 09. Nous avons applique la theorie de la fonctionnelle de la densite dependante du temps (TD-DFT) pour explorer theoriquement le premier niveau d'energie d'excitation ([E.sub.0-0]) de ces colorants, lequel concorde bien avec les resultats experimentaux. [Traduit par la Redaction] Mots-cles : merocyanine, calculs TD-DFT, comportement solvatochromique, proprietes photophysiques., Introduction Merocyanines are a class of polymethine dyes that possess a polymethine chain connected by nitrogen and an oxygen atom as end groups of the chain, where a nitrogen atom [...]