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Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs2TlGaX6 (X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs2TlGaF6 (-2.81 eV) more stable than Cs2TlGaCl6 (-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs2TlGaCl6 behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs2TlGaF6 exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges. [ABSTRACT FROM AUTHOR]

Designing innovative microstructures and implementing efficient multicomponent strategies are still challenging to achieve high-performance and chemo-mechanically stable electrode materials. Herein, a hierarchical three-dimensional (3D) graphene oxide (GO) assisted Ti3C2Tx MXene aerogel foam (MXene-GAF) impregnated with battery-type bimetallic nickel vanadium selenide (NiVSe) has been prepared through a hydrothermal method followed by freeze-drying (denoted as NiVSe–MXene-GAF). 3D-oriented cellular pore networks benefit the energy storage process through the effective lodging of NiVSe particles, improving the access of the electrolyte to the active sites, and alleviating volume changes during redox reactions. The 3D MXene-GAF conductive matrix and heterostructured interface of MXene–rGO and NiVSe facilitated the rapid transport of electrical charges and ions during the charge–discharge process. As a result of the synergism of these effects, NiVSe–MXene-GAF exhibited remarkable electrochemical performance with a specific capacity of 305.8 mA h g−1 at 1 A g−1 and 99.2% initial coulombic efficiency. The NiVSe–MXene-GAF electrode delivered a specific capacity of 235.1 mA h g−1 even at a high current density of 12 A g−1 with a 76.8% rate performance. The impedance measurements indicated a low bulk solution resistance (Rs = 0.71 Ω) for NiVSe–MXene-GAF. Furthermore, the structural robustness of NiVSe–MXene-GAF guaranteed long-term stability with a 91.7% capacity retention for successive 7000 cycles. Thus, developing NiVSe–MXene-GAF provides a progressive strategy for fabricating high-performance 3D heterostructured electrode materials for energy storage applications. [ABSTRACT FROM AUTHOR]

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF3 and SiCuF3. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF3 and SiCuF3 reveal their cubic nature, with SiCuF3 demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF3 exhibiting increased anisotropy compared to SiAuF3. Our analysis of optical properties unravels distinct characteristics. SiCuF3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF3 exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF3 absorbing maximum energy at 6.9 eV and SiCuF3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF3 and SiCuF3 but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF3 and SiCuF3 stand out as promising candidates, ready to shape the future of these fields. [ABSTRACT FROM AUTHOR]

The microwave-assisted combustion process (MCP) was adapted to prepared Zinc doped Co3O4 spinel nanoparticles. Scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), diffuse reflectance spectroscopy (DRS), energy dispersive X-ray analysis (EDX), X-ray diffraction (XRD), and vibrating sample magnetometer (VSM) techniques were used to investigate the structural, optical, morphological, magnetic, and catalytic properties. The cubic spinel structure was obtained without impurities in the X-ray diffraction (XRD) patterns of undoped Co3O4 and Zn2+ doped Co3O4 (x = 0.1 and 0.3) respectively. However, as the Zn2+ concentration increased, at x = 0.5, a new hexagonal phase appeared in addition to the cubic phase, with mean crystallite size of the cubic spinel structure extending from 48.6 to 25.5 nm. It is found that Zn2+ doping in Co3O4 matrix can induce a negative shift in the flat-band potential (VFB) and increases the isoelectric point. The Co–O stretching mode of the cubic spinel Co3O4 structure is responsible for the occurrence of FT-IR bands at about 662 and 573 cm−1. Kubelka–Munk (K–M) method is utilized to deduce the direct band gap and decline in the band gap values (1.87–1.72 eV) observed with rise in Zn2+ content. TG–DTA analysis confirms the weight loss and exothermic transitions. Scanning and transmission electron microscopy were used to study the morphology and the images depicted with intragranular pores, fused grains with different grain boundaries and homogeneous distributions. The transition from paramagnetic to super-paramagnetic behavior was most likely caused by the exchange of Zn and Co ions, as well as the phase composition of ZnO (hexagonal phase) and Co3O4 (cubic phase). The as-fabricated Zn2+ doped Co3O4 nanoparticles were evaluated for the catalytic activity tests carried out in a batch reactor operating under atmospheric conditions. The high doping concentration (about, x = 0.5) sample exhibited excellent catalytic activity and it exhibited better conversion efficiency and selectivity of 97.3% and 95.3%, respectively. [ABSTRACT FROM AUTHOR]

The ligand-protein complex was studied using an MD simulation. It provides a comprehensive grasp of a biomolecular system's dynamics, mechanism, and atom's nature. Two distinct receptors have been docked with the target drug 2-Hydrazinobenzothiazole (2-HBT), also known as 1,3-benzothiazol-2-ylhydrazine (IUPCA name). All obtained observations of the 2-Hydrazinobenzothiazole drug are discussed with appropriate literature survey. Density functional theory using the higher-order basis set 6-311++G was used to determine the theoretical traits and characteristics. The spectroscopic characterizations of FT-IR, FT-Raman, UV-visible, and NMR were calculated throughout this work. This research adds to the examination of a pharmaceutically active "2-Hydrazinobenzothiazole" drug's geometrical structure, vibrational spectra, and corresponding assignments as well as PED values with electrical, thermodynamic, optical, and nonlinear properties. Theoretically and experimentally observed results of all characterizations were compared, including NMR, UV–visible, infrared, and Raman spectroscopy. The named drug exhibits good biological activity in nature, as demonstrated theoretically by molecular docking. Time-dependent density function theory (TD-DFT) highlighted the contrast in between Highest occupied (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap with UV absorption spectra. Besides , in Infrared and Raman characterization vibration spectra, a scaling factor eliminates the solid-to-gas phase transition. [ABSTRACT FROM AUTHOR]

2-Amino-6-methylpyridine (2-AMP) was investigated experimentally using FT-IR, 1H, NMR, and UV-Vis spectra, as well as theoretically using DFT calculations. The quantum computational calculations (the optimized structure, FT-IR, NMR and UV-Vis.) to support experimental data were performed by DFT approach at B3LYP functional and 6–311 + +G(d,p) basis set. The optimized molecular geometry and wavenumber calculations were done in the gas phase, while theoretical NMR was performed in Chloroform (CHCL3) solvation. The "Potential Energy Distribution analysis" (PED) of the title compound was performed with VEDA analysis and these assignments were compared with the experimental FT-IR spectrum. Hirshfeld analysis was also performed and analyzed intermolecular interactions on the surface of crystal, However, the most significant contributions to the Hirshfeld surface come from N···H (17.3%), C···H/H···C (23%) and H···H (68.8%). Chemical reactivity studies, Molecular Electrostatic Potential (MEP) maps, and surface area maps were also conducted. To show electron delocalization in the molecule, researchers used the electron localization function (ELF). Other topics included topological and mulliken charge distribution studies. Natural Bond Order Analysis (NBO) was performed to interpret intermolecular charge transfer.The effect of temperature on thermodynamical parameters such as Gibbs free energy, enthalpy, and entropy was examined. TD-DFT analysis was also used to shed more light on how the electronic transitions in the UV–Vis spectra were estimated. For different solvents, the estimated maximum wavelength (λ) absorbance and the band-gap energy of 2-AMP were calculated and compared to experimental results. The molecule's bioactivity is described theoretically using the Electrophilicity index and the interaction between the ligand-protein is depicted using Molecular docking. The proteins 3DQS, 4UX6, 5ADF, 5TUD, and 6E9L were studied via molecular docking. The nature of the molecule was determined by its drug-likeness. A molecular dynamics simulation was used to explore biomolecular stability. [ABSTRACT FROM AUTHOR]

In this report sulfadiazine (SDZ) has been experimentally and quantum chemically investigated. Computational analysis was carried out theoretically using the density functional theory (DFT) approach/B3LYP and 6-311++G(d,p) level to obtain optimized geometrical structure and vibrational modes analysis and other various calculations. A detailed description of the intermolecular interactions of the crystal surface were carried out by means of Hirshfeld surface analysis and fingerprint plots. Exploration of electron excitation from occupied to unoccupied orbitals in a single electron pair occurs, with dimethyl sulfoxide (DMSO) and MeOH as solvents and electron density distribution (EDD) and hole density distribution (HDD) maps were drawn in an excited state. The molecule reactivity region MEP, molecular stability, natural bond orbital (NBO), HOMO–LUMO, dipole moment (μ), polarizability (α), and hyperpolarizability (β) nonlinear optical (NLO), have all been taken into account. NBO analysis was carried out and the hybridization of atoms that form bonds was evaluated. The charge transfer of the title molecule has been examined by TD-DFT method The UV–Vis spectrum was obtained by employing the TDDFT/PCM method and compared with experimental spectra. Calculated HOMO→LUMO energy gap and charge transfer in the molecule was investigated. Chemical descriptors indicate the reactivity of the molecule as a whole, and Fukui function calculations were used to examine the reactive locations of the compound. The electrophilicity index was calculated and the bio-activity of the molecule was studied. However, biological research like drug-likeness and molecular docking are also done on the molecule. [ABSTRACT FROM AUTHOR]