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The world's freshwater supply, predominantly sourced from rivers, faces significant contamination from various economic activities, confirming that the quality of river water is critical for public health, environmental sustainability, and effective pollution control. This research addresses the urgent need for accurate and reliable water quality monitoring by introducing a novel method for estimating the water quality index (WQI). The proposed approach combines cutting‐edge optimization techniques with Deep Capsule Crystal Edge Graph neural networks, marking a significant advancement in the field. The innovation lies in the integration of a Hybrid Crested Porcupine Genghis Khan Shark Optimization Algorithm for precise feature selection, ensuring that the most relevant indicators of water quality (WQ) are utilized. Furthermore, the use of the Greylag Goose Optimization Algorithm to fine‐tune the neural network's weight parameters enhances the model's predictive accuracy. This dual optimization framework significantly improves WQI prediction, achieving a remarkable mean squared error (MSE) of 6.7 and an accuracy of 99%. By providing a robust and highly accurate method for WQ assessment, this research offers a powerful tool for environmental authorities to proactively manage river WQ, prevent pollution, and evaluate the success of restoration efforts. Practitioner Points: Novel method combines optimization and Deep Capsule Crystal Edge Graph for WQI estimation.Preprocessing includes data cleanup and feature selection using advanced algorithms.Deep Capsule Crystal Edge Graph neural network predicts WQI with high accuracy.Greylag Goose Optimization fine‐tunes network parameters for precise forecasts.Proposed method achieves low MSE of 6.7 and high accuracy of 99%. [ABSTRACT FROM AUTHOR]

In this study, a detailed density functional theory (DFT) and time‐dependent (TD)‐DFT investigation of (E)‐2‐((5‐(2‐aryl)thiophen‐2‐yl)methylene)malononitrile backbone decorated with divergent donor subunits including triphenylamine (Q1), 2,3,6,7‐tetrahydro‐1H,5H‐pyrido[3,2,1‐ij]quinoline (Q2), 1‐phenylpiperidine (Q3), 1‐phenylpyrrolidine (Q4), and 4‐phenylmorpholine (Q5) were conducted consecutively. During the modelization of the dye molecules, the linker and acceptor subunits were kept identical to focus on the donor scaffolds' influence on the electronic and photophysical properties. The target photosensitizers were then abbreviated according to their different donor subunits, C(1‐5). Conducted computational studies reveal that these compounds have enhanced electronic properties and that their reduced bandgap (Ɛgap) energies prove their potent applicability as non‐linear optical (NLO) active components. Accordingly, the dye molecules were also investigated using UV–vis absorption spectra in the presence of various solvent systems. The global chemical reactivity descriptors, molecular electrostatic potential, and first‐order NLO response of C(1‐5) molecules were examined, and the thermodynamic parameters of target molecules, including heat capacity, entropy, enthalpy, free energy, and zero‐point energy, were also determined as a function of temperature (298.15 K). [ABSTRACT FROM AUTHOR]

Due to gathering and examining a tremendous amount of traffic stream data, traffic blockage is the most important issue in the intelligent transportation framework. The main aim of this research work is "to find the appropriate deep learning time series models, to predict the future traffic of Denmark Aarhus city." In this article, multivariate sequential stacked bidirectional LSTM with self‐attention model (MSSBiLS‐SA) is proposed to prevent the long term dependencies and also to reduce the error rate. Based on the traffic state, the high, medium, and low range of traffic is predicted to give the best route to the users, and visualization is performed with the help of the Android application. The proposed MSSBiLS‐SA attains higher accuracy 94.56% and 95.36%, sensitivity 88.74% and 92.5%, specificity 93.5% and 94.5%, precision 94.23% and 95.5%, F‐score 94.5% and 94.5%, and lower time complexity 10.19% and 12.43% shows better performance when compared with the existing methods, such as prediction and classification of traffic location analysis using optimized graph convolutional recurrent neural network and prediction and classification of traffic location analysis based multilayer perceptron network using long short term memory. Finally, the proposed method predicts and classifies the traffic location very accurately. [ABSTRACT FROM AUTHOR]

Objective: We aimed to determine in relapsing multiple sclerosis (MS) whether intrathecal synthesis of immunoglobulin (Ig) M and IgG is associated with outcomes reflecting inflammatory activity and chronic worsening. Methods: We compared cerebrospinal fluid analysis, clinical and magnetic resonance imaging data, and serum neurofilament light chain (sNfL) levels at baseline and follow‐up in 530 patients with relapsing MS. Patients were categorized by the presence of oligoclonal IgG bands (OCGB) and intrathecal synthesis of IgG and IgM (intrathecal fraction [IF]: IgGIF and IgMIF). Relationships with the time to first relapse, sNfL concentrations, T2‐weighted (T2w) lesions, MS Severity Score (MSSS), and time to initiation of high‐efficacy therapy were analyzed in covariate‐adjusted statistical models. Results: By categorical analysis, in patients with IgMIF the median time to first relapse was 28 months shorter and MSSS on average higher by 1.11 steps compared with patients without intrathecal immunoglobulin synthesis. Moreover, patients with IgMIF had higher sNfL concentrations, more new/enlarging T2w lesions, and higher total T2w lesion counts (all p ≤ 0.01). These associations were absent or equally smaller in patients who were positive for only OCGB or OCGB/IgGIF. Furthermore, quantitative analyses revealed that in patients with IgMIF ≥ median, the time to first relapse and to initiation of high‐efficacy therapy was shorter by 32 and by 203 months, respectively (both p < 0.01), in comparison to patients with IgMIF < median. Dose‐dependent associations were also found for IgMIF but not for IgGIF with magnetic resonance imaging‐defined disease activity and sNfL. Interpretation: This large study supports the value of intrathecal IgM synthesis as an independent biomarker of disease activity and severity in relapsing MS. ANN NEUROL 2021;90:477–489 [ABSTRACT FROM AUTHOR]

An N-heterocyclic carbene catalyzed benzylic Csp³-H bond activation of alkylarenes and N-benzylamines under metal-free conditions was developed. This organocatalyzed oxidative transformation afforded the corresponding carbonyl derivatives in good to excellent yields. A variety of alkylarenes and N-benzylamines were tolerated under the optimized reaction conditions. The established method was further extended to the synthesis of biologically important 3 H-quinazolin-4-ones in good yields. For example, NPS 53574, a potent calcium receptor antagonist, was successfully synthesized by using this oxidative protocol. DFT studies show that the benzylic C-H bond activation proceeds through the nucleophilic attack of the free carbene on the benzylic carbon atom. [ABSTRACT FROM AUTHOR]

The study on the absorption of toxic gases such as mustard gas by organic host is essential to the development of inexpensive detection and decontamination equipments. Using quantum chemical methods, we propose cucurbituril as an effective host to capture mustard gas. It was found that stable complexes are formed with the inclusion of the toxic gas molecules inside the cucurbituril cavity, compared with the lateral and exterior interactions. Oxygen mustard has a comparable binding energy with sulfur mustard and hence can be used during experimental investigation. Additionally, during the inclusion complex formation, the presence of heteroatoms helps the guest molecules to undergo a larger structural reorganization to get accommodated inside the cucurbituril macromolecule. Atoms-in-molecules analysis shows the existence of strong intermolecular CH...O bonding between the guest molecules and cucurbituril macromolecule. The presence of an intramolecular CH...Cl type of bonding accounts for the higher stabilization of sulfur mustard inside the cucurbituril macromolecule. © 2015 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

The structure, stability, adsorption, and dissociation of H2 on nickel clusters doped with late transition metals were investigated using density functional theory with the BP86 functional. Molecular hydrogen physisorption occurred at a vertex atom with a low coordination number. Charge transfer between clusters and the H2 molecule stabilized the physisorption. The chemisorption of H2 occurred at the bridge sites, without any structural or spin change of the clusters. Among the pentamer clusters, Cd, Zn, and Au had the lowest chemisorption energies, while Ir and Pt had higher chemisorption energies for hydrogen. The computed reaction energies and activation barriers for the dissociation mechanism showed that dopants such as Rh, Pd, Pt, and Au have endothermic reaction energies and low activation barriers. This facilitates the reversible adsorption/dissociation of the H2 molecule on these metal-doped clusters. The dopant atoms play a major role in modulating the physisorption, chemisorption, and dissociation mechanism of H2 on nickel clusters. © 2013 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

DFT and TDDFT calculations at the level of PBE0/6-31G(d)/6-31+G(d) were performed systematically on seven porphyrins with symmetrical meso-substitutents. Our results show that the planarity of the free base porphyrin (BP) are affected by the introduction of substitutents at the meso-position of the ring. Geometrical studies show that the introduction of electron-withdrawing groups brings about in-plane deformation in the porphyrin ring, whereas the bulky substitutents make an out-of-plane deformation. However, FMO's diagram shows that electron-withdrawing groups alter the degeneracy of the HOMO and HOMO −1 orbtial. Up on introduction of substituents at the meso-position, the Q band FMOs transitions were the same as in the case of free BP; however, the oscillator strength is changed. Electron releasing substituted at the meso-position shows bathochromic shift in the Q band region. However, the intensity or the hyperchromic shift is higher for the electron withdrawing groups. Solvation studies show that Q bands are blue shifted and B bands are red shifted, whereas the intensity of the B bands was highly enhanced compared with the Q bands. These theoretical studies would be helpful in designing new porphyrins for the photodynamic therapy and dye-sensitized solar cell applications. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]

The mechanism of oxygenation of organic sulfide by oxo(salen)chromium(V) complexes has been studied experimentally and by the density functional theory (DFT) method. Spectral studies show DMSO ligands bind with the Cr center of oxidant and the adduct formed was responsible for the oxygenation reaction. The reaction was first order with respect to oxidant and substrate. Hammett plot shows the formation of positive charge over sulfur atom and the development of negative charge over the oxidant in the transition state (TS). For the substrate ρ values are in the range from -1.5 to -1.8. The geometry has been correctly predicted by the B3LYP function, and it gives better results for spin states, harmonic frequencies, and thermodynamic energies for the system. DFT results indicate the existence of oxo(salen)chromium(V) and Cr(III)–salen at doublet and quartet as ground state, respectively. Binding of donor ligand weakens the Cr&bond;O bond. TS structures show an increase in the negative charge and spin density over Cr atom indicating the involvement of spin inversion and radical character. The low activation energy and high free energy change are responsible for the enhancement of the reaction rate and product yield in the presence of DMSO donor ligand, while the rebound mechanism and the direction of substrate approach perpendicular to the salen plane are responsible for their higher selectivity. From this combined study, a mechanism involving consecutive two-electron transfer from the oxo(salen)chromium(V) ion to the electron-rich sulfur atom is proposed. Copyright © 2008 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Objective Methods Results Interpretation To investigate the longitudinal dynamics of serum glial fibrillary acidic protein (sGFAP) and serum neurofilament light chain (sNfL) levels in people with multiple sclerosis (pwMS) under B‐cell depleting therapy (BCDT) and their capacity to prognosticate future progression independent of relapse activity (PIRA) events.A total of 362 pwMS (1,480 samples) starting BCDT in the Swiss Multiple Sclerosis (MS) Cohort were included. sGFAP levels in 2,861 control persons (4,943 samples) provided normative data to calculate adjusted Z scores.Elevated sGFAP levels (Z score >1) at 1 year were associated with a higher hazard for PIRA (hazard ratio [HR]: 1.80 [95% CI: 1.17–2.78]; p = 0.0079) than elevated sNfL levels (HR, 1.45 [0.95–2.24], p = 0.0886) in a combined model. Independent of PIRA events, sGFAP levels longitudinally increased by 0.49 Z score units per 10 years follow‐up (estimate, 0.49 [0.29, 0.69], p < 0.0001). In patients experiencing PIRA, sGFAP Z scores were 0.52 Z score units higher versus stable patients (0.52 [0.22, 0.83], p = 0.0009). Different sNfL Z score trajectories were found in pwMS with versus without PIRA (interaction p = 0.0028), with an average decrease of 0.92 Z score units per 10 years observed without PIRA (−0.92 [−1.23, −0.60], p < 0.0001), whereas levels in patients with PIRA remained high.Elevated sGFAP and lack of drop in sNfL after BCDT start are associated with increased risk of future PIRA. These findings provide a rationale for combined monitoring of sNfL and sGFAP in pwMS starting BCDT to predict the risk of PIRA, and to use sGFAP as an outcome in clinical trials aiming to impact on MS progressive disease biology. ANN NEUROL 2024 [ABSTRACT FROM AUTHOR]

This article presents information about the compound Bis(diisobutylammonium) tris(naphthalene- 2,3-diolato)silicate acetonitrile trisolvate. In the compound, the oxygen coordination around silicon is slighty distorted octahedral. Single-crystal X-ray structures of dianionic six-coordinate silicates with ligands such as malic, citric and salicylic acids has been reported. Among aromatic diols only tris(catecholato)silicates with different ammonium counter-cations were known. For 2,3-dihydroxy- naphthalene, a structural study of five-coordinate silicon complexes has been reported.

Summary: This paper presents a Novel automated Multi Objective Ant Lion Optimization Algorithm (MOALO) aided Radio Frequency Low Noise Amplifier (RFLNA) design for wireless applications. This MO‐ALO algorithm has been used to resolve numerous nonlinear engineering problems with exceptional results. In regard of this, the MOALO algorithm is used to optimize the performance parameters of RF LNA. The RF LNA topology has a cascode structure with inductive source degeneration topology using 0.18 μm CMOS technology for wireless applications. This optimization using the MOALO algorithm is implemented using the Xilinx tool, which optimizes the active and passive parameters of RF LNA, and the optimized RF LNA is simulated using the Agilent ADS and Cadence OrCAD Capture 17.2 tools; the results are compared with the existing works. This optimized RF LNA provides high Gain, Low Noise Figure, and better Stability with less power and low circuit complexity. [ABSTRACT FROM AUTHOR]