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Chromene as the efficient biothiol recognition site was widely used to develop fluorescent probes based on thiol-chromene click reaction. However, chromene-based fluorescent probes with the both properties of ratiometric measurement and mitochondria-targeted function have not been reported and remain challenging. In this paper, we skillfully designed and synthesized the first mitochondria-targeted ratiometric fluorescent probe (Probe 1) for biothiols based on chromene. Upon addition of biothiols (Cys, Hcy, and GSH), the absorption and fluorescence spectra of Probe 1 changed from 490 to 426 nm and from 567 to 498 nm respectively, accompanied by color changes from orange to pale yellow under natural light and from orange to blue under a 365-nm UV lamp, which can be attributed to the click reaction of biothiols with α,β-unsaturated ketone of chromene moiety, subsequent pyran ring-opening, and phenol formation as well as 1,6-elimination of p-hydroxybenzyl moiety. Probe 1 not only exhibited high sensitivity (LODs of 149 nM, 133 nM, and 116 nM for Cys, GSH, and Hcy respectively), rapid response, and excellent selectivity for biothiols (Cys, Hcy, and GSH), but also could target in mitochondria and ratiometrically image the fluctuation of intracellular biothiols. Moreover, the novel design strategy of modifying chromene to the N atom of pyridine was proposed for the first time. [ABSTRACT FROM AUTHOR]

This work reports a series of yellow-green near-infrared (NIR) reflective pigments, Ba(Mg 6-x-y Zn y Ti 6-x Cr 2x)O 19 (x = 0–1.0, y = 0–2.5), with strong NIR reflectivity for solar thermal energy regulation. Comprehensive analyses were carried out to characterize the obtained pigments including X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, UV–Vis–NIR spectrophotometry, and CIE L*a*b* color measurement. Absorption spectra of Ba(Mg 6-x Ti 6-x Cr 2x)O 19 showed that the yellow-green absorption is attributed to the octahedrally coordinated Cr3+ with d-d electron transitions of 4A 2 (F)→4T 1 (F) and 4A 2 (F)→4T 2 (F). However, their broad absorption peak centered at 1200 nm severely deteriorated the insulating properties of the pigments. Through substituting Mg with Zn, the obtained pigment Ba(Mg 2.5 Zn 2.5 Ti 5 Cr 2)O 19 showed an excellent NIR solar reflectance (R* = 67 %) with color performances (L* = 61.98, a* = −18.72, b* = 22.23). EnergyPlus simulation results show that for a warm city (Haikou), the Ba(Mg 2.5 Zn 2.5 Ti 5 Cr 2)O 19 coating for the external surface of a model house (TSR = 35 %, R* = 55 %) can reduce annual cooling energy consumption by 8 % of the house. [ABSTRACT FROM AUTHOR]

Here, Er/Yb Co-doped CaMoO4 materials (ErxYbyCa1−x−yMoO4 NPs where x = 0, 0.01 and y = 0, 0.05, 0.10, 0.15, 0.20) were prepared by microwave-assisted method and its pure-tetragonal structure were confirmed by X-ray diffraction spectra (XRD), Rietveld-refinement and Raman-vibrational spectra. The transmission-electron microscopy (TEM) study indicates the formation of nearly spherical shaped nanomaterial with average size of ~ 15 nm. Additionally, absorption and emission properties were studied by UV–Visible–NIR and photoluminescence (PL) spectrometer. The UV–Visible–NIR spectra attribute absorption of Er3+ ion in visible region (380–700 nm) and absorption of Yb3+ ion in near-infrared region (700–1400 nm). Moreover, PL up-conversion spectra of the sample recorded under excitation wavelength 980 nm. The PL peaks were observed at 530, 544–552, and 656–670 nm. Prominent PL-intensity was observed for Er0.01Yb0.15Ca0.84MoO4 phosphor. Temperature dependent PL study reveals that present phosphor is robust phosphor for temperature sensor. In addition, Er3+/Yb3+ doped CaMoO4 nanomaterials exhibited excellent activity and selectivity in the aerial oxidation of benzoin over benzyl under oxidant-free reaction conditions. The synergistic effect Er3+/Yb3+ co-doing in CaMoO4 matrix was observed, where only CaMoO4 material found to be inactive towards above oxidation reaction. Moreover, the oxidation of primary benzyl-alcohols was furnished in presence of tertiary butyl hydroperoxideas oxidant. [ABSTRACT FROM AUTHOR]

Smart colorimetric packaging has been an important method to protect human health from external hazardous agents. However, the currently available colorimetric detectors use synthetic dye probes, which are costly, toxic, difficult to prepare, and non-biodegradable. Herein, an environmentally friendly cellulose nanocrystal (CNC)-supported polyvinyl alcohol (PVA) nanofibrous membrane was developed for the colorimetric monitoring of food spoilage. Anthocyanidin (ACY) is a naturally occurring spectroscopic probe that was isolated from pomegranate (Punica granatum L.). By encapsulating the anthocyanin probe in electrospun polyvinyl alcohol fibers in the presence of a mordant (M), M/ACY nanoparticles were generated. After exposure to rotten shrimp, an investigation on the colorimetric changes from purple to green for the smart nanofibrous fabric was conducted using the coloration parameters and absorbance spectra. In response to increasing the length of exposure to rotten shrimp, the absorption spectra of the anthocyanin-encapsulated nanofibrous membrane showed a wavelength blueshift from 580 nm to 412 nm. CNC displayed a diameter of 12–17 nm. The nanoparticle diameter of M/ACY was monitored in the range of 8–13 nm, and the nanofiber diameter was shown in the range of 70–135 nm. Slight changes in comfort properties were monitored after encapsulating M/ACY in the nanofibrous fabric. [ABSTRACT FROM AUTHOR]

To meet the needs of industrial and environmental monitoring of methane and ethane flammable gases, a low-stress filter device for detecting methane and ethane simultaneously is developed based on the absorption spectra of methane and ethane and the thin-film design theory. In order to improve the sensitivity of the detection system and reduce the influence of environmental noise, the information of methane and ethane gas is extracted simultaneously by using a filter with double bandpass and wide cut-off in the middle-infrared and far-infrared bands. The transmittance of the filter is 91.3%, 93.1%, and 93.02% at the wavelengths of 3.31 μm, 6.71 μm, and 7.67 μm, respectively. The cut-off depth in the cut-off interval is above OD3, which meets the system's requirements. [ABSTRACT FROM AUTHOR]

(1-x)PVDF/(x)LFO-BTO composite films with weight percentages (x = 0, 0.05, 0.1 and 0.15) were prepared by solution casting method. Phase identification was carried out using the X-ray diffraction (XRD) technique revealing different phases (α, β & γ) of PVDF. FTIR results confirmed the presence of different vibrational modes and phases including PVDF phases. AFM and SEM were used to investigate the surface & morphological analysis, the results showed that the surface roughness increased with the concentration of LFO-BTO into PVDF films. From optical absorption spectra, the direct band gap and indirect band gap energies of the PVDF/LFO-BTO were evaluated by incorporating Tauc's relation. The composites experienced a reduction in band gap upon the addition of 0 - 15 wt% of LFO-BTO with an increasing trend in Urbach's energy. The dielectric investigations revealed elevated dielectric constant values across all composites at lower frequency ranges, attributed to interfacial polarization. Specifically, the dielectric constant of 15 % wt of LFO-BTO was found to be much higher (6 times more than the pristine PVDF). Additionally, the dielectric loss was suppressed with increasing filler concentration within the frequency range of 1 KHz to 1 MHz. Impedance spectroscopy analysis depicted a distinctive semi-circular pattern that was linked to the underlying conduction mechanism. The behaviour of ac-conductivity revealed the conduction process following the Nyquist plot. DTA-TGA analysis showed a notable improvement in thermal stability with increasing concentration in the PVDF matrix. [ABSTRACT FROM AUTHOR]

Polymer nanocomposites are promising for various industrial and scientific applications due to their flexibility, diverse functionalities, and unique properties. In this study, zinc oxide nanorods (ZnO NRs) were incorporated into a blend of polymers (Hydroxypropyl methylcellulose - HPMC and Polyvinyl pyrrolidone - PVP) using a solution-casting technique, with concentrations varying from 2 % to 8 % by weight. Transmission electron microscopy (TEM) revealed that the ZnO NRs had an average diameter of 140 nm and a length of 3.22 μm. X-ray diffraction (XRD) analysis showed reduced crystallinity in the samples as the ZnO NR content increased. Fourier-transform infrared spectroscopy (FTIR) indicated changes in vibrational peaks due to interactions between functional groups in the blend and the nanorods. The addition of ZnO NRs significantly influenced the optical bandgap energies and UV/visible light absorption spectra of the samples. The bandgap of the nanocomposites significantly decreased upon ZnO NR incorporation, with direct and indirect bandgaps ranging from 5.19 to 4.70 eV and 4.74–3.66 eV, respectively. Electrical conductivity and dielectric characteristics were assessed across frequencies ranging from 0.1 to 10 MHz, revealing increasing AC conductivity, dielectric permittivity, and dielectric loss with higher ZnO NR content. Notably, at 10 Hz, the electrical conductivity increased from 3.5 × 10⁻12 S/m to 3.62 × 10⁻10 S/m upon loading with ZnO NR. The combination of adjustable optical bandgaps, frequency-dependent AC conductivity, and a wide range of tunable permittivity highlights the potential of these HPMC/PVP-ZnO NR nanocomposites for developing flexible optoelectronic and energy storage devices. [ABSTRACT FROM AUTHOR]

In this study, the visible light photocatalytic activities of the ZnO and ZnO/Fe 2 O 3 structures were investigated. Anodization of Zn plates to obtain ZnO nanowires was carried out by applying 35 V between 1 and 30 min durations. Fe 2 O 3 layers were coated on initially obtained ZnO nanowires through a sol-gel spin-coating process. All samples were examined for morphological, structural, optical, and photocatalytic activities in detail. The results showed that the conducted anodization process was successful where up to micrometer-length nanowires were obtained. SEM images confirmed the presence of Fe 2 O 3 deposits surrounding the nanowires, while UV and visible absorption spectra indicated increased absorption due to Fe 2 O 3 , leading to enhanced photocatalytic performance. The best-performing ZnO nanowire anodized for 5 min almost doubled its photocatalytic activity after Fe 2 O 3 coating, in which an apparent reaction rate of 12.24 × 10−3 min−1 and degrading 90.32 % of the initial MB concentration was recorded. [ABSTRACT FROM AUTHOR]

The UAE harbors a rich diversity of wild medicinal plants, such as Calotropis procera (CP), that are renowned for their extensive use in traditional medicine due to their abundance of bioactive phytochemicals. Zinc and iron metals possess significant pharmacological effects including antioxidant and anticancer properties. In this study, nanoparticles (NPs) containing zinc and iron were green synthesized utilizing ethanolic and aqueous extracts of CP aerial parts. UV-Vis spectra revealed absorption peaks around 270–275 nm, while FT-IR analysis confirmed successful coating of the NPs with plant's phytochemicals. SEM/EDX analysis indicated a more potent reducing effect of the aqueous extract, whereas the alcoholic extract demonstrated more effective coating of the NPs. DLS showed monodispersed NPs with average sizes of 32.67–202 nm. The alcoholic extract-based zinc and iron NPs exhibited the highest phenolic and flavonoid contents (51.06 ± 2.82 µg of GAE/mg of DW and 66.26 ± 1.12 µg of Qu/mg of DW, respectively) and the strongest antioxidant effect against ABTS and DPPH radicals (IC50 = 52.81 and 148.46 µg/mL, respectively). The aqueous extract-based zinc NPs demonstrated the greatest cytotoxicity against A-431 cell lines (IC50 = 188.97 µg/mL). The findings highlight promising potential of these sustainable materials for therapeutic applications, indicating a need for continued research and development in this area. [ABSTRACT FROM AUTHOR]

We present a comprehensive study of buckled honeycomb germanene functionalized with alternately bonded side groups hydroxyl (–H), methyl (–CH3) and trifluoro methyl (–CF3). By means of most modern theoretical and computational methods we determine the atomic geometries versus the functionalizing groups. The quasiparticle excitation effects on the electronic structure are taken into account by means of exchange-correlation treatment within the GW framework. The Bethe–Salpeter equation is solved ab initio to derive optical spectra including excitonic and quasiparticle effects. Band edge excitons are investigated in detail. The binding properties are compared with those resulting from model studies. The functionalization leads to significantly modified band structures compared with pristine germanene. The Dirac bands near the K point are destroyed and direct gaps appear at the point. Together with the many-body effects, quasiparticle gaps of 2.3, 1.8 or 1.0 eV result for –H, –CH3 and –CF3 functionalization. Totally different absorption spectra are found for in-plane and out-of-plane light polarization. Strongly bound excitons are visible below the quasiparticle band edge with binding energies of about 0.5, 0.4 or 0.3 eV. The nature of these band-gap excitons is investigated via their wave function, the contribution of various interband combinations and the dipole selection rules. [ABSTRACT FROM AUTHOR]

In this paper, we proposed an ultra-thin composite metasurface for broadband sound absorption, in which a compound Helmholtz structure and porous materials are coupled in a parallel-series arrangement. The Helmholtz structure comprises multiple compound cells with hybrid-damping modes, in which the over-damping and matched-damping impedance are integrated for a lower and broader absorption spectrum. By coupling the porous materials, the metasurface obtains above 85% average absorption over 750–10,000 Hz with a thickness of 31 mm, and the performance below 1600 Hz is significantly enhanced compared to the pure porous materials. This metasurface could possess broad applications in modern equipment considering its extraordinary absorption and compact structure. [ABSTRACT FROM AUTHOR]

Zinc Oxide (ZnO) nanorods have great potential in several applications including gas sensors, light-emitting diodes, and solar cells because of their unique properties. Here, three low cost and ecofriendly techniques were used to produce ZnO nanorods on FTO substrates: hydrothermal, chemical bath deposition (CBD), and electrochemical deposition (ECD). This study explores the impact of such methods on the optical, structural, electrical, morphological, and photoelectrochemical properties of nanorods using various measurements. XRD analysis confirmed the hexagonal wurtzite structure of ZnO nanorods in all three methods, with hydrothermal showing a preferred orientation (002) and CBD and ECD samples showing multiple growth directions, with average particle sizes of 31 nm, 34 nm, and 33 nm, respectively. Raman spectra revealed hexagonal Wurtzite structure of ZnO, with hydrothermal method exhibiting higher E2 (high) peak at 438 cm−1 than CBD and ECD methods. SEM results revealed hexagonal ZnO nanorods became more regular and thicker for the hydrothermal method, while CBD and ECD led to less uniform with voids. UV-vis spectra showed absorption lines between 390 nm and 360 nm. Optical bandgap energies were calculated as 3.32 eV, 3.22 eV, and 3.23 eV for hydrothermal, CBD, and ECD samples, respectively. PL spectra revealed UV emission band with a small intensity peak around 389 nm and visible emission peaks at 580 nm. Temperature dependent PL measurements for ZnO nanorods indicated that the intensities ratio between bound exciton and free exciton decreases with temperature increases for the three methods. Photocurrent measurements revealed ZnO nanorod films as n-type semiconductors, with photocurrent values of 2.25 µA, 0.28 µA, and 0.3 µA for hydrothermal, CBD, and ECD samples, and photosensitivity values of 8.01, 2.79, and 3.56 respectively. Our results suggest that the hydrothermal method is the most effective approach for fabricating high-quality ZnO nanorods for optoelectronic applications. [ABSTRACT FROM AUTHOR]

The ultrafast photochemical reaction mechanism, transient spectra, and transition kinetics of the human blue cone visual pigment have been recorded at room temperature. Ultrafast time-resolved absorption spectroscopy revealed the progressive formation and decay of several metastable photo-intermediates, corresponding to the Batho to Meta-II photo-intermediates previously observed with bovine rhodopsin and human green cone opsin, on the picosecond to millisecond timescales following pulsed excitation. The experimental data reveal several interesting similarities and differences between the photobleaching sequences of bovine rhodopsin, human green cone opsin, and human blue cone opsin. While Meta-II formation kinetics are comparable between bovine rhodopsin and blue cone opsin, the transition kinetics of earlier photo-intermediates and qualitative characteristics of the Meta-I to Meta-II transition are more similar for blue cone opsin and green cone opsin. Additionally, the blue cone photo-intermediate spectra exhibit a high degree of overlap with uniquely small spectral shifts. The observed variation in Meta-II formation kinetics between rod and cone visual pigments is explained based on key structural differences. [ABSTRACT FROM AUTHOR]

A ternary mixture incorporating Hydroxyzine hydrochloride (HYX), Ephedrine hydrochloride (EPH) and Theophylline (THP) frequently prescribed for the treatment of respiratory diseases. Herein, two spectrophotometric methods are designated and applied to resolve these three components in their mixture. Method A is ratio-subtraction combined with derivative spectrophotometry, where THP can be determined directly at its λmax 271 nm (neither HYX or EPH interfere), then for determination of HYX and EPH, the ternary mixture was divided by 22 μg/mL of THP and after subtraction of the plateau region, HYX can be determined directly at its λmax 234.2 nm (absence of EPH intervention). Finally, the third derivative (3D) spectrophotometric approach was utilized to estimate EPH by detecting the peak amplitude at 222 nm with Δλ = 4 and a scaling factor 100. Principal Component Regression (PCR) and Partial Least Squares (PLS), two multivariate calibration approaches, were applied effectively in Method B. This method effectively quantified the mixture under investigation by using the absorption spectra obtained from suitable solutions of the three components in the 210–230 nm region. The calibration models were evaluated using cross-validation with PCR and PLS, producing statistical characteristics that demonstrate the effectiveness of the calibration models. Synthetic and pharmaceutical preparations were also used to conduct external validation. In pharmaceutical formulation, these methods were successfully applied to analyze HYX, EPH, and THP without overlap from formulation's excipients. Moreover, the study's findings were statistically contrasted with those of earlier reported HPLC method. Appraisal approaches were used to determine whether the new spectrophotometric methods had an adverse environmental impact involving the Green Analytical Procedure Index (GAPI) and the AGREE (Analytical Greenness). These evaluations delivered information about the methods' eco-friendliness and sustainability, proving that they are in line with ecologically attributed practices. Furthermore, the Blue Applicability Grade Index (BAGI) was utilized to identify and verify the feasibility and practicality of the suggested approaches. [ABSTRACT FROM AUTHOR]

The luminescent spectra of boron–nitrogen (BN) superatoms under the influence of small molecule excitation remain unexplored, yet hold promising prospects for application in luminescent materials. This study employs density functional theory to investigate the absorption and fluorescence emission spectra of small molecules (pyrazine, pyridine, and benzene) adsorbed on B12N12 superatoms. The findings reveal the formation of stable chemisorption structures, namely pyrazine-B12N12 and pyridine-B12N12, while benzene forms a physisorption structure benzene-B12N12. Interestingly, the adsorbed benzene enhances the absorption spectrum intensity of B12N12, while pyrazine and pyridine adsorbed significantly amplify the emission spectrum intensity of B12N12. Moreover, this study discusses the impact of variation in the number of adsorbed small molecules on spectral characteristics. Results indicate that the absorption spectra intensity of 2pyrazine-B12N12, 2pyridine-B12N12, and 2benzene-B12N12 is relatively robust, with 2benzene-B12N12 exhibiting a stronger emission spectrum intensity compared to benzene-B12N12 and 4benzene-B12N12. These computational findings offer valuable insights for the exploration of luminescent materials and serve as theoretical reference for experimental investigations. [ABSTRACT FROM AUTHOR]

The design and development of fluorescent materials for detecting cancer-related enzymes are crucial for cancer diagnosis and treatment. Herein, we present a substituted rhodamine derivative for the chromogenic and fluorogenic detection of the cancer-relevant enzyme γ-glutamyltranspeptidase (GGT). Initially, the probe is non-chromic and non-emissive due to its spirolactam form, which hinders extensive electronic delocalization over broader pathway. However, selective enzymatic cleavage of the side-coupled group triggers spirolactam ring opening, resulting in electronic flow across the rhodamine skeleton, and reduces the band gap for low-energy electronic transitions. This transformation turns the reaction mixture from colorless to intense pink, with prominent UV and fluorescence bands. The sensor's selectivity was tested against various human enzymes, including urease, alkaline phosphatase, acetylcholinesterase, tyrosinase, and cyclooxygenase, and showed no response. Absorption and fluorescence titration analyses of the probe upon incremental addition of GGT into the probe solution revealed a consistent increase in both absorption and emission spectra, along with intensified pink coloration. The cellular toxicity of the receptor was evaluated using the MTT assay, and bioimaging analysis was performed on BHK-21 cells, which produced bright red fluorescence, demonstrating the probe's excellent cell penetration and digestion capabilities for intracellular analytical detection. Molecular docking results supported the fact that probe-4 made stable interactions with the GGT active site residues. [ABSTRACT FROM AUTHOR]

Terahertz spectroscopy systems, which integrate terahertz sources and detectors, have important applications in many fields such as materials science and security checking. Based on highly sensitive frequency up-conversion detection, large dynamic range spectral measurements in a terahertz region are reported. Our system realized the detection sensitivity at a 10 aJ level with a 2-(3-(4-hydroxystyryl)-5,5-dime-thylcyclohex-2-enylidene) malononitrile (OH1) crystal and a dynamic range up to seven orders. Based on this system, we verified the validity of the spectral measurement with tests which were conducted on monohydrate glucose, anhydrous glucose and mixed tablet samples with a thickness of 0.8 mm in 1~3 THz, respectively. Also, a mini coppery elbow tube with an inner diameter of 1 mm was used for the transmission of a terahertz wave to simulate some strip biological tissue samples. By allowing terahertz to transmit through this tube filled with 0.5 g glucose powder, we successfully obtained the absorption spectrum with a minimum transmittance at the absorption peak in the order of 10−4. [ABSTRACT FROM AUTHOR]

Fe(III) oxides were prepared as free nanoparticles and on DNA templates via the precipitation of Fe(III) salts with NaOH in the presence/absence of DNA. Through control of the pH and temperature, FeOOH and Fe2O3 were synthesised. The formation of templated materials FeOOH/DNA and Fe2O3/DNA was confirmed using UV-Vis absorption and FTIR spectra. The direct optical gap of Fe2O3/DNA was estimated as 3.2 eV; the absorption by FeOOH/DNA and Fe2O3/DNA at longer wavelengths is weaker, but consistent with indirect gaps near 2 eV. X-ray photoelectron spectra confirmed the presence of Fe(III) and DNA in the templated samples. Analysis of the X-ray diffraction patterns of both templated and non-templated FeOOH and Fe2O3 demonstrated that the materials were the α-FeOOH and α-Fe2O3 polymorphs with crystallite diameters of the DNA-templated materials estimated as 7.6 nm and 6.8 nm. Transmission electron microscopy showed needle-like crystals of both FeOOH and Fe2O3, but the Fe2O3 contains some globular structures. In contrast, the morphology of FeOOH/DNA and Fe2O3/DNA consists of needle-like crystallites of the respective oxides organised into complex dendritic structures with a length on the 10 μm scale formed by the DNA molecules. Finally, scanned conductance microscopy provided evidence for the conductivity of the FeOOH/DNA after alignment via molecular combing on an Si/SiO2 substrate. Fe2O3/DNA did not exhibit any detectable conductivity. [ABSTRACT FROM AUTHOR]

Continuing the investigation started for dopamine (DA) and dopamine-o-quinone (DoQ) (see, the light absorption and charge transfer properties of the dopamine zwitterion (called dopamine-semiquinone or DsQ) adsorbed on the graphene nanoparticle surface is investigated using the ground state and linear-response time-dependent density functional theories, considering the ωB97X-D3BJ/def2-TZVPP level of theory. In terms of the strength of molecular adsorption on the surface, the DsQ form has 50% higher binding energy than that found in our previous work for the DA or DoQ cases (−20.24 kcal/mol vs. −30.41 kcal/mol). The results obtained for electronically excited states and UV-Vis absorption spectra show that the photochemical behavior of DsQ is more similar to DA than that observed for DoQ. Of the three systems analyzed, the DsQ-based complex shows the most active charge transfer (CT) phenomenon, both in terms of the number of CT-like states and the amount of charge transferred. Of the first thirty electronically excited states computed for the DsQ case, eleven are purely of the CT type, and nine are mixed CT and localized (or Frenkel) excitations. By varying the adsorption distance between the molecule and the surface vertically, the amount of charge transfer obtained for DA decreases significantly as the distance increases: for DoQ it remains stable, for DsQ there are states for which little change is observed, and for others, there is a significant change. Furthermore, the mechanistic compilation of the electron orbital diagrams of the individual components cannot describe in detail the nature of the excitations inside the complex. [ABSTRACT FROM AUTHOR]

Over the last three decades, the technology that makes it possible to follow chemical processes in the solid state in real time has grown enormously. These studies have important implications for the design of new functional materials for applications in optoelectronics and sensors. Light–matter interactions are of particular importance, and photocrystallography has proved to be an important tool for studying these interactions. In this technique, the three‐dimensional structures of light‐activated molecules, in their excited states, are determined using single‐crystal X‐ray crystallography. With advances in the design of high‐power lasers, pulsed LEDs and time‐gated X‐ray detectors, the increased availability of synchrotron facilities, and most recently, the development of XFELs, it is now possible to determine the structures of molecules with lifetimes ranging from minutes down to picoseconds, within a single crystal, using the photocrystallographic technique. This review discusses the procedures for conducting successful photocrystallographic studies and outlines the different methodologies that have been developed to study structures with specific lifetime ranges. The complexity of the methods required increases considerably as the lifetime of the excited state shortens. The discussion is supported by examples of successful photocrystallographic studies across a range of timescales and emphasises the importance of the use of complementary analytical techniques in order to understand the solid‐state processes fully. [ABSTRACT FROM AUTHOR]

Hypertension is a chronic condition with multiple drug regimens. Limiting these medicines is critical to patient compliance. Therefore, bisoprolol and telmisartan were recently developed in a fixed-dose combination to control blood pressure. The UV absorption spectra of bisoprolol and telmisartan overlapped significantly. Thus, three spectrophotometric methods have been developed for simultaneous determination of bisoprolol and telmisartan without prior separation. Method A is ratio difference of ratio spectra (RD), which measures the amplitude difference between (210–224) nm for bisoprolol and between (255–365) nm for telmisartan. Method B, the first derivative of ratio spectra (1DD), measures amplitude signals at 232 and 243 nm for bisoprolol and telmisartan, respectively. Method C is the mean centering of ratio spectra (MC), which measures the mean-centered ratio spectra's values at 223 nm for bisoprolol and 245 nm for telmisartan. The applied methods showed good linearity 2–20 µg/mL for bisoprolol, 4–32 µg/mL for telmisartan, with sufficient accuracy and precision. The methods were sensitive, with LOD values of 0.243 µg/mL and 0.596 µg/mL in RD method, 0.313 µg/mL and 0.914 µg/mL in 1DD method, and 0.406 and 0.707 µg/mL in MC method for bisoprolol and telmisartan, respectively, the methods were validated per ICH criteria. The novel methods are precise and accurate and can be used for routine analysis and quality control of bisoprolol and telmisartan in pure and dosage form. Furthermore, the greenness of the approaches was evaluated using Analytical Greenness assessment (AGREE), and the suggested method received a high greenness score. [ABSTRACT FROM AUTHOR]

With the increase in temperature, urban areas face issues like urban heat islands. The reduction of green vegetation across urban areas has led to a tremendous rise in temperature. Many studies suggest significant cities are currently experiencing this issue to a greater extent. Many researchers are working on building paints and dyes to reduce the heat intake of the building. Organic thermochromic materials are one such alternative for building dye and stain. The main issue with using organic thermochromic materials is that they quickly degrade under sunlight, which makes them less useful for building paint. To overcome this issue, many organic thermochromic black dye materials (OTCBDM) are encapsulated with inorganic materials such as metal oxide, which block sunlight and reduce the effect of degradation. Encapsulation is achieved via the emulsification method of metal oxide. This paper deals with the single and double microencapsulation methods with different surfactant concentrations, metal oxides, and combinations thereof. Various techniques were used such as Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) with energy‐dispersive X‐ray spectroscopy technique (EDS), and differential scanning calorimeter (DSC), UV‐Vis spectroscopy, thermogravimetric analysis (TGA), and CIE Lab space analysis to determine the materials' encapsulation and chromatic nature. The FTIR spectra suggested the absorption peaks for the Ti─OH bond (at 814, 903, and 913 cm−1) and Si─OH group (at 1,084 and 1,178 cm−1) for the commercial dye encapsulated with TiO2 and SiO2. The Ti─O─Si bonds at 1,054 and 1,145 cm−1 showed for the double encapsulation of SiO2 and TiO2 either (i) doped or in (ii) layered structures. From the EDS analysis, we can clearly say that the presence of SiO2 and TiO2 indicates the encapsulation of the commercial thermochromic black dye material. The SEM micrographs of the TiO2 encapsulation of OTCBDM seem more promising and uniform core–shell structure formation with CTAB as a surfactant than the SDBS. Moreover, the SEM microstructure results of double encapsulation using both TiO2 and SiO2 suggested thicker coating of particles when compared with single encapsulated counterparts. The cold phase of layered double encapsulation of OTCBDM + SiO2/TiO2 shows a darker color than the doped combination as obtained from the CIE Lab results. This feature suggested that an efficient encapsulation and chromatic transition are achieved in a layered combination of double encapsulation than in a doped combination. The DSC spectra indicated the increase in enthalpy at the heat cycle from 94.147 J/g for the SiO2 microencapsulated OTCBDM sample compared to all other samples shows thermal energy storage behavior for outdoor building applications. The UV–Vis absorbance spectra show two distinct peaks at 470 and at 610 nm related to the OTCBDM. The single‐layer encapsulated organic thermochromic black dye material shows less absorbance compared to the plain organic thermochromic black dye material. The double encapsulated sample has the highest absorbance compared to all other samples suggesting the material having better retention of peaks at 470 and at 610 nm. The thermographic analysis (TGA) shows when compared to the plain and single encapsulated OTCBDM samples, the double encapsulated samples demonstrated higher thermal endurance characteristics due to thicker layer coatings of the shell over the core structure. The novelty of this work relies on the double encapsulation of OTCBDMs using SiO2 and TiO2 to improve the photodegradation behavior of the organic core dye particles, and we have demonstrated that the cationic surfactant CTAB outperforms than the SDBS in microencapsulation processes. [ABSTRACT FROM AUTHOR]

The current study proposes an introduction of interfering ions to the reaction medium as a simple way for obtaining efficient visible-light driven photocatalysts with active surface based on ZnO nanosheets. 9 samples with different morphological and structural parameters were obtained via simple and inexpensive precipitation and hydrothermal methods. XRD, SEM, FTIR, SSA, XPS, Raman, absorption spectra and DLS methods were used for ZnO nanosheet characterisation. An original approach was used to determine the amount of defects by processing Raman spectra via software specially designed for this purpose. XPS was used to estimate an overall amount of oxygen vacancies in the samples, and the DFT method was employed to model oxygen vacancies in the crystal structure. The latter were verified via absorption spectra. The most effective sample showed a dye degradation efficiency of 94 % after 60 min of irradiating by a common LED lamp available in a local store. The kinetic studies showed that the rate of adsorption and photodegradation depends on the DFT-calculated "surface-dye" interaction energy. Consequently, by regulating the ratio of ZnO nanosheet surface parameters, adsorption and photodegradation efficiency against a particular dye can be improved. [Display omitted] [ABSTRACT FROM AUTHOR]

Methane (CH4), a potent greenhouse gas, significantly contributes to climate change and global warming. Its impact over 100 years surpasses carbon dioxide (CO2) by 28 times. Addressing methane emissions, particularly from oil and gas production activities such as transmission pipelines, is imperative. One promising avenue is the development of reliable sensors to detect and mitigate methane leaks and prevent hazardous issues. Optical-based methods present notable advantages, including versatility and remote operation, making them pivotal in this endeavor. This review article provides a concise overview of opticalbased methane identification technologies, encompassing sensing materials, absorption spectra, operational mechanisms, and recent advancements. Potential perspectives are explored, and inferences from this assessment are also derived. Emphasizing the significance of optical fiber-based methane detection methods, the authors advocate for further research to support ongoing efforts and foster innovation in this critical area. [ABSTRACT FROM AUTHOR]

Dynamical symmetries of laser-dressed matter determine the selection rules that influence its absorption spectrum. We explore selection rules for polarization-sensitive absorption in Floquet matter, using Floquet group theory in synthetic dimensions. We present comprehensive tables of selection rules that polarization-structured light impose on Floquet dark states and Floquet dark bands. Notably, our tables encompass nonlinear absorption for all nonlinear orders, revealing that different nonlinear orders follow distinct polarization selection rules, potentially leading to polarization-tunable optical filters. [ABSTRACT FROM AUTHOR]

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This research introduces an innovative application of physics-informed neural networks (PINNs) to tackle the intricate challenges of radiative transfer (RT) modelling in exoplanetary atmospheres, with a special focus on efficiently handling scattering phenomena. Traditional RT models often simplify scattering as absorption, leading to inaccuracies. Our approach utilizes PINNs, noted for their ability to incorporate the governing differential equations of RT directly into their loss function, thus offering a more precise yet potentially fast modelling technique. The core of our method involves the development of a parametrized PINN tailored for a modified RT equation, enhancing its adaptability to various atmospheric scenarios. We focus on RT in transiting exoplanet atmospheres using a simplified 1D isothermal model with pressure-dependent coefficients for absorption and Rayleigh scattering. In scenarios of pure absorption, the PINN demonstrates its effectiveness in predicting transmission spectra for diverse absorption profiles. For Rayleigh scattering, the network successfully computes the RT equation, addressing both direct and diffuse stellar light components. While our preliminary results with simplified models are promising, indicating the potential of PINNs in improving RT calculations, we acknowledge the errors stemming from our approximations as well as the challenges in applying this technique to more complex atmospheric conditions. Specifically, extending our approach to atmospheres with intricate temperature-pressure profiles and varying scattering properties, such as those introduced by clouds and hazes, remains a significant area for future development. [ABSTRACT FROM AUTHOR]

Nitroaromatic compounds represent a class of highly toxic pollutants discharged into aquatic environments by various industrial activities, posing significant threats to ecological integrity and human health due to their persistent and hazardous nature. In this study, Pd-doped ZnO nanoparticles were investigated as a potential solution for the degradation of nitro organics, offering heightened photocatalytic efficacy and prolonged stability. The synthesis of Pd-doped ZnO NPs was achieved via the hydrothermal method, with subsequent analysis through XRD spectra and XPS confirming successful Pd doping within the ZnO matrix. Characterization through FESEM and HRTEM unveiled the heterogeneous morphologies of both undoped and Pd-doped ZnO nanoparticles. Additionally, UV–vis and PL spectroscopy provided insights into the optical properties, chemical bonding, and defect structures of the synthesized Pd-doped ZnO NPs. Pd doping induces a redshift in ZnO's absorption spectra, reducing the bandgap from 3.12 to 2.94 eV as Pd concentration rises from 0 to 0.2 wt.%. The photocatalytic degradation, following pseudo-first-order kinetics, achieved 90% nitrobenzene abatement (200 µg/L, pH 7) under visible light within 320 min with a catalyst loading of 16 µg/mL. The photocatalytic efficacy of 0.08 wt% Pd-doped ZnO (k = 0.058 min⁻1) exhibited a 25-fold enhancement compared to bare ZnO (k = 3.1 × 10–4 min-1). Subsequent quenching and ESR experiments identified hydroxyl radicals (OH•) as the predominant active species in the degradation mechanism. Mass spectrometry analysis unveiled potential breakdown intermediates, illuminating a plausible degradation pathway. The investigated Pd-doped ZnO nanoparticles demonstrated reusability for up to five successive treatment cycles, offering a sustainable solution to nitro organics contamination challenges. [ABSTRACT FROM AUTHOR]

Non-conventional heavy metal oxide glasses have attracted great interest owing to their unique optical properties and their radiation shielding behavior. Non-conventional glasses of main chemical composition (100 − x) PbO–xBi2O3 where x = 35, 30, 25, 20, 15, 10, and 5 were prepared through the conventional melting and annealing approach. X-ray diffraction measurements denoted the amorphous nature of the prepared glasses. The optical absorption in the UV–visible range recorded strong UV-near visible absorption spectra that correlated to trivalent Bi3+ ions. The optical band gap Eopt, Urbach energy ∆E, and the refractive index were identified for the prepared glasses employing the cognizant theories. The variations in the optical parameters have been associated with the increasing Bi2O3 and the doses of γ- irradiation. The photoluminescent properties of the prepared non-conventional binary Bi2O3–PbO glasses were recorded in the visible range after UV excitation and the color coordinates are located and distributed in the hue violet degree. FT-IR spectroscopic measurements before and after gamma irradiation were applied to investigate the structural changes in the binary heavy metal PbO–Bi2O3 glasses. FTIR data specified that the glass network is composed of different structural building units from BiO3/BiO6 and PbO3/PbO4 depending on the addition ratio between PbO and Bi2O3. [ABSTRACT FROM AUTHOR]

Electrochemiluminescence resonance energy transfer (ECL-RET) is a versatile signal transduction strategy widely used in the fabrication of chem/biosensors. However, this technique has not yet been applied in visualized imaging analysis of intracellular species due to the insulating nature of the cell membrane. Here, we construct a ratiometric ECL-RET analytical method for hypochlorite ions (ClO−) by ECL luminophore, with a luminol derivative (L-012) as the donor and a fluorescence probe (fluorescein hydrazide) as the acceptor. L-012 can emit a strong blue ECL signal and fluorescein hydrazide has negligible absorbance and fluorescence signal in the absence of ClO−. Thus, the ECL-RET process is turned off at this time. In the presence of ClO−, however, the closed-loop hydrazide structure in fluorescein hydrazide is opened via specific recognition with ClO−, accompanied with intensified absorbance and fluorescence signal. Thanks to the spectral overlap between the ECL spectrum of L-012 and the absorption spectrum of fluorescein, the ECL-RET effect is gradually recovered with the addition of ClO−. Furthermore, the ECL-RET system has been successfully applied to image intracellular ClO−. Although the insulating nature of the cell itself can generate a shadow ECL pattern in the cellular region, extracellular ECL emission penetrates the cell membrane and excites intracellular fluorescein generated by the reactions between fluorescein hydrazide and ClO−. The cell imaging strategy via ECL-RET circumvents the blocking of the cell membrane and enables assays of intracellular species. The importance of the ECL-RET platform lies in calibrating the fluctuation from the external environment and improving the selectivity by using fluorescent probes. Therefore, this ratiometric ECL sensor has shown broad application prospects in the identification of targets in clinical diagnosis and environmental monitoring. [ABSTRACT FROM AUTHOR]

The hydrophobic reagent 6-hexyl-4-(2-thiazolylazo)resorcinol (HTAR) was investigated as part of a cloud-point extraction (CPE) system for the spectrophotometric determination of Zn(II). In the system, complexes with different stoichiometries, including 1:1 and 2:2 (Zn:HTAR), are formed. Their ground-state equilibrium geometries were optimized at the B3LYP/6-31G level of theory. The obtained structures were then used to calculate vertical excitation energies in order to generate theoretical UV/Vis absorption spectra. The comparison between theoretical and experimental spectra demonstrated that, under optimal conditions, a binuclear complex containing oxygen-bridging atoms is the dominant species. The absorbance was found to be linearly dependent on the concentration of Zn(II) within the range of 15.7 to 209 ng mL−1 (R2 = 0.9996). The fraction extracted (%E), logarithm of the conditional extraction constant (log Kex), and molar absorption coefficient (ε) at λmax = 553 nm were calculated to be 98.3%, 15.9, and 4.47 × 105 L mol−1 cm−1, respectively. The method developed is characterized by simplicity, convenience, profitability, sensitivity, and ecological friendliness. It has been successfully applied to the analysis of pharmaceutical and industrial samples. [ABSTRACT FROM AUTHOR]

We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simulated using two fully polarizable quantum mechanical (QM)/molecular mechanics (MM) models based on the fluctuating charge (FQ) and fluctuating charge and dipoles (FQF μ) force fields. To accurately capture the dynamical aspects of the solvation phenomenon, atomistic approaches are combined with configurational sampling obtained through classical molecular dynamics (MD) simulations. The calculated QM/FQ and QM/FQF μ spectra are then compared with experiments. Our findings demonstrate that a precise reproduction of the UV/Vis spectra of the studied pigments can be achieved by adequately accounting for configurational sampling, polarization effects, and hydrogen bonding interactions. [ABSTRACT FROM AUTHOR]

The LB films prepared through the Langmuir–Blodgett (LB) technique are of significant importance for the fabrication of functional films such as optoelectronic materials and sensors. In this study, 9,9-bis (4-(2-hydroxy-ethoxy) phenyl) fluorene (BPEF) and 9,9-bis [3-phenyl-4-(β-hydroxy-ethoxy) phenyl] fluorene (BBPEF) were combined with saffron T (ST), methylene blue (MB) and Rhodamine B (RhB) dyes by LB technique to prepare ordered composite films. The nanostructures and morphologies of the composite films were analyzed by transmission electron microscopy (TEM) and atomic force microscopy (AFM). It was found that the films exhibited distinct aggregation morphologies. The UV-VIS absorption spectra showed that the concentration of dye molecules had a significant effect on the spectral characteristics. The contact Angle test shows that the prepared composite films are hydrophobic. The photovoltaic conversion performance of LB composite films was studied by transient photocurrent response experiments. It was found that BPEF/dye and BBPEF/dye composite films exhibited significant responses in photocurrent. In particular, BPEF/RhB and BBPEF/RhB composite films demonstrated excellent photoresponsive performance. This study used LB technology in combination with BPEF and BBPEF to demonstrate enhanced photocurrent and stable performance of LB film, which provided ideas for expanding the application range of materials. [ABSTRACT FROM AUTHOR]

Absorption spectra of AlGaN/GaN grating-gate plasmonic crystals with a period from 1 µm to 2.5 µm were studied experimentally at T = 70 K using Fourier-transform infrared spectrometry. The plasmonic crystals exhibit distinct absorption lines of various plasmon harmonics across the 0.5 to 6 THz frequency range, tunable by gate voltage. Cumbersome and time-consuming electromagnetic simulations are usually needed to interpret or predict the grating-gate crystal spectra. In this work, we examine an analytical model and show that it can successfully describe the majority of existing experimental results. In this way, we demonstrate a new analytical platform for designing plasmonic crystals for THz filters, detectors, and amplifiers. [ABSTRACT FROM AUTHOR]

The correlation between metasurface structures and their corresponding absorption spectra is inherently complex due to intricate physical interactions. Additionally, the reliance on Maxwell's equations for simulating these relationships leads to extensive computational demands, significantly hindering rapid development in this area. Numerous researchers have employed artificial intelligence (AI) models to predict absorption spectra. However, these models often act as black boxes. Despite training high-performance models, it remains challenging to verify if they are fitting to rational patterns or merely guessing outcomes. To address these challenges, we introduce the Explainable Encoder–Prediction–Reconstruction (EEPR) framework, which separates the prediction process into feature extraction and spectra generation, facilitating a deeper understanding of the physical relationships between metasurface structures and spectra and unveiling the model's operations at the feature level. Our model achieves a 66.23% reduction in average Mean Square Error (MSE), with an MSE of 2.843 ×   10 − 4 compared to the average MSE of 8.421 × 10 − 4 for mainstream networks. Additionally, our model operates approximately 500,000 times faster than traditional simulations based on Maxwell's equations, with a time of 3 × 10 − 3 seconds per sample, and demonstrates excellent generalization capabilities. By utilizing the EEPR framework, we achieve feature-level explainability and offer insights into the physical properties and their impact on metasurface structures, going beyond the pixel-level explanations provided by existing research. Additionally, we demonstrate the capability to adjust absorption by changing the metasurface at the feature level. These insights potentially empower designers to refine structures and enhance their trust in AI applications. [ABSTRACT FROM AUTHOR]

Exploring the intrinsic mechanisms of rare-earth ions entering the crystal phase has great significance for finely tuning the luminescent properties of glass–ceramics. Using Er3+ ions as a probe, X-ray diffraction was employed to precisely measure the crystallinity of SiO2-PbF2-Er2O3 glass–ceramics synthesized under various heat treatment conditions, confirming the occurrence of a rapid crystallization process. Additionally, by combining Judd–Ofelt theory with comprehensive analyses of absorption and fluorescence spectra, we calculated the relative proportions of Er3+ ions present in the crystal phase. We found that the crystallization process in the glass–ceramics and the incorporation of Er3+ ions into the crystal phase did not occur synchronously. This discovery provides new theoretical foundations and practical guidance for understanding the mechanism of rare-earth ion incorporation into crystal phases, which is significant for the development of functional materials with specific luminescent properties. [ABSTRACT FROM AUTHOR]

The KYb(MoO 4) 2 : Er3+, Y3+ phosphors were synthesized by high temperature solid state reaction method. By further doping Y3+ ions, the near-infrared (NIR, 804 nm, 4I 9/2 → 4I 15/2) luminescence of KYb(MoO 4) 2 : 0.1 % Er3+ phosphor is greatly enhanced. Based on the upconversion luminescence (UCL) spectra, the optimal doping concentration of Y3+ ions were 7.5 %. Its near-infrared UCL intensity is about 26.9 times that of undoped Y3+ ions. Through a series of characterization methods, we find that the enhancement of NIR upconversion emission is due to the generation of defect bands. It plays a crucial role in facilitating the transfer of energy from green light level (2H 11/2 , 4S 3/2) to red light level (4F 9/2) and near-infrared level. To explain the luminescence mechanism, the power dependence, UV-VI-NIR absorption spectra, excitation spectra at 804 nm and emission spectra at 380 nm were studied. In addition, the 804 nm single near-infrared UCL intensity of KYb (MoO 4) 2 : Er3+, Y3+ shows a linear variation with temperature in the temperature range of 298 K–673 K. The maximum sensitivity is 0.13 % K−1. This study provides a new method and theoretical support for the application of near-infrared UCL in optical temperature measurement. [ABSTRACT FROM AUTHOR]

The intensive study of electrochemical CO2 reduction reaction (CO2RR) has resulted in numerous highly selective catalysts, however, most of these still exhibit uncontrollable selectivity. Here, it is reported for the first time the controllable CH4/C2H4 selectivity by modulating the electronic states of Cu incorporated in metal‐organic frameworks with different functional ligands, achieving a Faradaic efficiency of 58% for CH4 on Cu‐incorporated UiO‐66‐H (Ce) composite catalysts, Cu/UiO‐66‐H (Ce) and that of 44% for C2H4 on Cu/UiO‐66‐F (Ce). In situ measurements of Raman and X‐ray absorption spectra revealed that the electron‐withdrawing ability of the ligand side group controls the product selectivity on MOFs through the modulation of the electronic states of Cu. This work opens new prospects for the development of MOFs as a platform for the tailored tuning of selectivity in CO2RR. [ABSTRACT FROM AUTHOR]

Non-fullerene organic compounds are promising materials for advanced photovoltaic devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1-TTB6) were determined by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analyses using the M06/6-311G(d,p) functional. To enhance the effectiveness of fullerene-free organic photovoltaic cells, modifications were applied to end-capped acceptors by using strong electron-withdrawing moieties. The structural tailoring showed a significant electronic impact for HOMO and LUMO for all chromophores, resulting in decreased band gaps (3.184–2.540 eV). Interestingly, all the designed derivatives exhibited broader absorption spectra in the range of 486.365–605.895 nm in dichloromethane solvent. Among all derivatives, TTB5 was observed to be the promising candidate because of its lowest energy gap (2.54 eV) and binding energy (0.494 eV) values, along with the bathochromic shift (605.895 nm). These chromophores having an A–π–A framework might be considered promising materials for efficient organic cells. [ABSTRACT FROM AUTHOR]

This study explores the impact of crystallite size on the opto-dielectric properties of LiCu0.5Fe2-yCeyO4 (y = 0.0, 0.01, 0.02, 0.03, 0.04) nanospinel ferrites (NSFs) synthesized via sol–gel auto-combustion. X-ray diffraction (XRD) analysis confirmed the crystalline nature and phase purity, revealing variations in crystallite size within the nanoscale range. Fourier-transform infrared spectroscopy (FTIR) provided insights into chemical bonding, affirming the composition and structure reliability. Morphological characterization via scanning electron microscopy (SEM) and transmission electron microscopy (TEM) revealed the nanostructure, highlighting the influence of crystallite size on particle morphology, shape, and size distribution. Energy-dispersive X-ray spectroscopy (EDX) verified the presence of expected elements, with elemental composition offering spatial distribution insights. Inductively coupled plasma (ICP) analysis quantified elemental concentrations, focusing on Li, Cu, Fe, and Ce. Optical properties, including UV–vis absorption spectra, were measured to assess band gap energies. Dielectric measurements across a range of frequencies provided insights into the pure Li-Cu NSFs and Ce3+ doped Li-Cu NSFs dielectric response, revealing variations in dielectric constant and loss tangent with changing crystallite size. The findings highlighted the significant role of crystallite size in modulating both energy band gap and dielectric properties, essential for applications in high-frequency, photonics, electronics, and sensor technologies. [ABSTRACT FROM AUTHOR]

This study reports the successful design and synthesis of two novel polymerized nonfused ring electron acceptors, P-2BTh and P-2BTh-F , derived from the high-performance nonfused ring electron acceptor, 2BTh-2F. Prepared via Stille polymerization, these polymers feature thiophene and fluorinated thiophene as π-bridge units. Notably, P-2BTh-F , with difluorothiophene as the π-bridge, exhibits a more planar backbone and red-shifted absorption spectrum compared with P-2BTh. When employed in organic solar cells (OSCs) with PBDB-T as the donor material, P-2BTh-F -based devices demonstrate an outstanding power conversion efficiency (PCE) of over 11%, exceeding the 8.7% achieved by P-2BTh -based devices. Furthermore, all-polymer solar cells utilizing PBDB-T: P-2BTh-F exhibit superior storage stability. Additionally, P-2BTh-F was explored as a functional additive in a high-performance binary system, enhancing stability while maintaining comparable PCE (19.45%). This strategy offers a cost-effective approach for fabricating highly efficient and stable binary and ternary organic solar cells, opening new horizons for cost-effective and durable solar cell development. [ABSTRACT FROM AUTHOR]

A transparent Er3+,Yb3+:GdMgB5O10 single crystal with dimensions up to 24 × 15 × 12 mm was grown successfully by the high-temperature solution growth on dipped seeds technique from K2Mo3O10-based solvent. The grown crystal was characterized using PXRD, DSC and ATR techniques. Differential scanning calorimetry measurements and SEM analysis of the heat-treated solids revealed Er,Yb:GdMgB5O10 to be an incongruent melting compound with an onset point of 1087 °C. The absorption edge of the Er,Yb:GMBO sample is located in the region of 245 nm, which approximates a value of 4.8 eV. Absorption and emission spectra, and luminescence kinetics, were studied. The energy transfer efficiency from ytterbium to erbium ions was determined. The laser operation in continuous-wave mode was realized and output characteristics were measured. The maximal output power of 0.15 W with a slope efficiency of 11% was obtained at 1568 nm. [ABSTRACT FROM AUTHOR]

Zinc oxide nanoparticles (ZnO NPs) have gathered interest because of their unique characteristics and potential applications. In the current work, ZnO NPs underwent an eco-friendly biosynthesis process using garlic peel extract. The biosynthesized ZnO NPs were characterized using different analyses including Ultraviolet-visible (UV-vis) spectroscopy, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), dynamic light scattering (DLS), and Fourier transform infrared spectroscopy (FTIR). The produced ZnO NPs exhibited a UV–vis spectrum absorption peak at 365 nm, thus indicating the formation of ZnO NPs. The SEM showed that the biosynthesized ZnO NPs had an irregular surface morphological shape with an average size of 17 nm, according to the DLS analysis. Based on the FTIR findings, the bioactive functional groups responsible for stabilizing and capping the ZnO-NPs were confirmed. The biosynthesized ZnO NPs exhibited 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity and antimicrobial activities against Gram-positive (Bacillus cereus) and Gram-negative bacteria (Klebsiella pneumonia). Therefore, the plant-mediated biosynthesized ZnNPs can be considered a promising candidate as an antioxidant and antimicrobial agent against pathogenic microbes found in different areas such as food safety and agriculture. Through the utilization of bioinformatics, we identified six potential targets for drug development in K. pneumonia and B. cereus, along with their corresponding interacting residues with zinc oxide nanoparticles. Additionally, our research revealed that the zinc oxide nanoparticles exhibited binding capabilities with the sulfiredoxin domain located at the specific targets of K. pneumonia, a crucial mechanism responsible for the repair of bacterial cells under oxidative stress. [ABSTRACT FROM AUTHOR]

Triple hybrid nanocomplexes based on selenium (Se0) nanoparticles, cellulose polymer carrier (CPC), and the photosensitizer fotoditazine (FD) were synthesized with different sequences of component addition and ratios. The spectral characteristics of these triple nanocomplexes were compared with analogous characteristics of FD and double complexes of variable composition (FD/Se0, CPC/FD, and CPC/Se0) using spectral methods. The synthesized triple hybrid Se-containing nanocomplexes could be promising for photodynamic therapy and diagnostics. [ABSTRACT FROM AUTHOR]

Context: Direct DFT evaluation of negatively charged or highly π-delocalized systems is intrinsically problematic. Single ionized (anionic) forms of β-diketones combine both these issues. In this article, we have summarized and analyzed the experimental and theoretical spectral dataset for anionic forms of different substituted perfluorinated β-diketones that were obtained by our team during the past few years. Using previously collected experimental data, spectra of anion of diketones containing phenol, 2-furoyl, 2-thiophen, 2-selenophen, 2-tellorphe, 2-pyridin, 2-naphthyl, and N-methyl-pyrrole substituted rings were considered and chosen for the simulation. The X3LYP density functional demonstrates good results in both ultraviolet and visible parts of the diketones spectra. Minnesota family show predictable ability within the reasonable errors. The linear correlation between the Hartree–Fock exchange and the errors of estimation has been observed. Density functionals with a low contribution of HF weight (0–30%) provide better prediction accuracy. Methods: Quantum chemistry calculations were performed under eighteen density functionals (Slater, Becke, OPTX, LYP, PW91C, BPE0, B3LYP, CAM-B3LYP, X3LYP, TPSS, revTPSS, TPSSh, M06-L, M06, M06-2X, M06-HF, M11-L, MN15-L), paired with the SMD solvation model implemented in GAMESS US program package. Def2-SVP basis set functions were applied to light atoms, and CRENBL effective core potential was used to Tellurium. [ABSTRACT FROM AUTHOR]

The green synthesis of ZnO NPs is becoming increasingly valued for its cost-effectiveness and environmental benefits. This study successfully synthesized hexagonal ZnO NPs using a combination of clove (Syzygium aromaticum) and Thymus capitatus extracts. The use of both extracts significantly improved the antibacterial and antioxidant properties of the ZnO NPs. By optimizing synthesis conditions, including ZnCl2 and extract concentrations, hexagonal wurtzite ZnO NPs were produced at room temperature with only drying at 80 °C without high-temperature annealing. The synthesized ZnO NPs exhibited a hexagonal morphology with an average particle size of 160 nm and a crystallite size of 30 nm. Energy-dispersive X-ray spectroscopy (SEM-EDX) confirmed the elemental composition of the ZnO NPs, showing a high carbon content (63.9 wt.%), reflecting the presence of phytochemicals from the extracts coated the ZnO NPs surface. The UV–Vis spectrum revealed an absorption peak at 370 nm and a bandgap energy of 2.8 eV due to lattice defects caused by organic impurities. The ZnO NPs demonstrated exceptional antioxidant activity, with a DPPH radical scavenging rate of 95.2%. They also exhibited strong antibacterial activity against both Gram-positive and Gram-negative bacteria, with inhibition zones of 25 mm against Bacillus subtilis, 26 mm against Escherichia coli, 24 mm against Salmonella typhimurium, 22 mm against Klebsiella pneumoniae, 21 mm against Staphylococcus aureus, 20 mm against Staphylococcus hominis, and 18 mm against Bacillus subtilis at 200 ppm. Furthermore, significant antifungal activity was observed against Candida albicans, with an inhibition zone of 35 mm at the same concentration. These findings underscore the effectiveness of using combined plant extracts for producing ZnO NPs with controlled morphology and enhanced biological properties, highlighting their potential for various biomedical applications. [ABSTRACT FROM AUTHOR]

Highly solar light-absorbing poly(vinyl alcohol) (PVA) nanocomposite films have garnered wide attention in fields such as flexible optoelectronics, solar energy harvesting, and photothermal therapy. However, fabricating PVA nanocomposite films with a broad spectrum of solar absorption using cost-effective and non-toxic nanofillers remains challenging. Herein, nanocomposite films of PVA incorporating various concentrations of mixed-phase 2D MoSe2 nanosheets (i.e., a combination of the 2H and 1T phase) were prepared using a solution casting technique. Scanning electron microscopy (SEM) shows homogenous dispersion of MoSe2 nanosheets in the PVA matrix even at higher concentrations, while atomic force microscopy (AFM) reveals increasing surface roughness with increasing MoSe2 content, reaching a plateau after 20 wt%. With the increase in the concentration of MoSe2, the nanocomposite films exhibit interesting light absorption characteristics reaching their highest absorption (average 94.9%) at 40 wt% MoSe2. The incorporated mixed-phase MoSe2 nanosheets induce a significant change in the energy levels of the PVA matrix, which is reflected in the reduced optical band gap energy (2.63 eV) at 40 wt% MoSe2 against pure PVA (5.28 eV). The excellent light absorption of PVA nanocomposite films across the entire range from 250 nm to 2500 nm is attributed to the thin 2D structure of MoSe2 and the presence of its mixed phase. [ABSTRACT FROM AUTHOR]

Under DAPHNE4NFDI, the X‐ray absorption spectroscopy (XAS) reference database, RefXAS, has been set up. For this purpose, we developed a method to enable users to submit a raw dataset, with its associated metadata, via a dedicated website for inclusion in the database. Implementation of the database includes an upload of metadata to the scientific catalogue and an upload of files via object storage, with automated query capabilities through a web server and visualization of the data and files. Based on the mode of measurements, quality criteria have been formulated for the automated check of any uploaded data. In the present work, the significant metadata fields for reusability, as well as reproducibility of results (FAIR data principles), are discussed. Quality criteria for the data uploaded to the database have been formulated and assessed. Moreover, the usability and interoperability of available XAS data/file formats have been explored. The first version of the RefXAS database prototype is presented, which features a human verification procedure, currently being tested with a new user interface designed specifically for curators; a user‐friendly landing page; a full list of datasets; advanced search capabilities; a streamlined upload process; and, finally, a server‐side automatic authentication and (meta‐) data storage via MongoDB, PostgreSQL and (data‐) files via relevant APIs. [ABSTRACT FROM AUTHOR]

The differentially pumped rare‐gas filter at the end of the VUV beamline of the Swiss Light Source has been adapted to house a windowless absorption cell for gases. Absorption spectra can be recorded from 7 eV to up to 21 eV photon energies routinely, as shown by a new water and nitrous oxide absorption spectrum. By and large, the spectra agree with previously published ones both in terms of resonance energies and absorption cross sections, but that of N2O exhibits a small shift in the band and tentative fine structures that have not yet been fully described. This setup will facilitate the measurement of absorption spectra in the VUV above the absorption edge of LiF and MgF2 windows. It will also allow us to carry out condensed‐phase measurements on thin liquid sheets and solid films. Further development options are discussed, including the recording of temperature‐dependent absorption spectra, a stationary gas cell for calibration measurements, and the improvement of the photon energy resolution. [ABSTRACT FROM AUTHOR]

Photocatalysis based on titanium dioxide (TiO2) has become a promising method to remediate industrial and municipal effluents in an environmentally friendly manner. However, the efficiency of TiO2 is hampered by problems such as rapid electron–hole recombination and limited solar spectrum absorption. Furthermore, the sensitization of TiO2 through heterojunctions with other materials has gained attention. Vanadium, specifically in the form of ammonium vanadate ((NH4)2V3O8), has shown promise as a photocatalyst due to its ability to effectively absorb visible light. However, its use in photocatalysis remains limited. Herein, we present a novel synthesis method to produce lamellar (NH4)2V3O8 as a sensitizer in a supramolecular hybrid photocatalyst of TiO2–stearic acid (SA), contributing to a deeper understanding of its structural and magnetic characteristics, expanding the range of visible light absorption, and improving the efficiency of photogenerated electron–hole separation. Materials, such as TiO2–SA and (NH4)2V3O8, were synthesized and characterized. EPR studies of (NH4)2V3O8 demonstrated their orientation-dependent magnetic properties and, from measurements of the angular variation of g-values, suggest that the VO2+ complexes are in axially distorted octahedral sites. The photocatalytic results indicate that the 2D/2D heterojunction layered TiO2/vanadate at a ratio (1:0.050) removed 100% of the methylene blue, used as a model contaminant in this study. The study of the degradation mechanism of methylene blue emphasizes the role of reactive species such as hydroxyl radicals (•OH) and superoxide ions (O2•−). These species are crucial for breaking down contaminant molecules, leading to their degradation. The band alignment between ammonium vanadate ((NH4)2V3O8) and TiO2–SA, shows effective separation and charge transfer processes at their interface. Furthermore, the study confirms the chemical stability and recyclability of the TiO2–SA/(NH4)2V3O8 photocatalyst, demonstrated that it could be used for multiple photocatalytic cycles without a significant loss of activity. This stability, combined with its ability to degrade organic pollutants under solar irradiation, means that the TiO2–SA/(NH4)2V3O8 photocatalyst is a promising candidate for practical environmental remediation applications. [ABSTRACT FROM AUTHOR]