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Tungsten oxide embellished graphitic carbon nitride for dye industrial wastewater remediation using visible light
(2025) Sharma, A.
A process showing potential for slowing down the quick recombination of photogenerated electron-holes and enhancing the
dispersion of charges produced by photocatalytic reaction during photodegradation processes is coupling of semiconduc
tor photocatalysts. In the current study, tungsten oxide embellished graphitic carbon nitride (WCN) nanocomposites have
been prepared. Three different photocatalytic composites of tungsten oxide and gCN in the mass ratios of 1:1, 2:1, and 3:1,
denoted WCN1, WCN2, and WCN3, were created for the methylene blue (MB) and methyl orange (MO) photodegrada
tion. Thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy
(FTIR), X-ray diffraction (XRD), and scanning electron microscopy (SEM) were adapted to characterize the morphological,
structural and optical features of the treated photocatalyst. Graphitic carbon nitride (gCN), a metal-free photocatalyst, has
drawn considerable interest because of its possible use in photocatalytic environmental pollution treatment. The findings
show that, rather than changing the sample crystalline structure, this extensively disperses gCN to increase its surface area.
The combined photocatalytic degradation rate of MB after 150 min in visible light (500–800 nm) was 52.46% for gCN, 86.4%
for WCN1, 98.8% for WCN2, and 91.2% for WCN3. For methyl orange, the generated materials' photocatalytic activity was
examined. The analysis outcome reveals astonishing deterioration values for WCN1 (72.9%), WCN2 (89.7%), and WCN3
(83.6%), respectively. For five cycles, the hybrid photocatalyst yielded consistent photodegradation results and check their
Total organic carbon reduction in the wastewater after treatment. It has been observed that W2O6/gCN is promising photo
catalyst for dye industrial wastewater remediation using visible light.
Syzygium cumini leaf extract mediated green synthesis of ZnO nanoparticles: A sustained release for anticancer, antimicrobial, antioxidant, and anti-corrosive applications
(2025) Yadav, Abhiruchi
ZnO nanoparticles (NPs) were synthesized with leaf extract of Syzygium cumini and spectroscopic (UV–Vis, FTIR,
and NMR), microscopic (TEM), and structural characterization techniques (XRD) were used. Phyto-chemicals in
leaf extract act as a capping agent which aids in the sustained release of ZnO NPs for anticancer, antioxidant, and
antibacterial activities. An IC50 concentration of 49.83 µg/ml is found in the cytotoxicity of ZnO NPs versus the
HepG2 cancerous cell lines. NPs exhibited significant zones of inhibition, measuring 11.66 mm, and demon
strated minimal inhibitory concentrations (MIC) of 8.0 and 0.1 µg ml
against A. niger fungus and P. aeruginosa,
bacteria, respectively. ZnO NPs also exhibited significant antioxidative action, with an IC50 of 10.54 µg ml
.
ZnO NPs exhibited paramagnetic character and good anti-corrosive properties, with an impressive inhibition
efficiency of 90 % at 100 ppm concentration in 1.0 M H
2
SO
4
solution.
Synthesis, C-N/N-N bond conformational analysis and evaluation of naphtho[2,3-d][1,2,3]triazole-4,9-dione tethered N-acyl hydrazones as α-amylase inhibitors: Insights from molecular modeling and ADMET analysis
(2025) Kumar, Harish
In an effort to expand the repertoire of potent α-amylase inhibitors, we sought to develop novel inhibitors by
combining 1,4-naphthoquinone, 1,2,3-triazole, and N-acyl hydrazone scaffolds in a single matrix. To achieve
this, twelve novel naphtho[2,3-d][1,2,3]triazole-4,9‑dione tethered N-acyl hydrazones were synthesized through
condensation reaction of 2-(4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-1-yl)acetohydrazide with
various substituted aryl aldehydes. Structural elucidation for all the compounds was performed using 1D, 2D-
NMR, FTIR, and mass spectral analyses. The synthesized molecules were evaluated for their ability to inhibit
α-amylase activity using acarbose as the standard drug. All the derivatives exhibited potent inhibition of
α-amylase, with IC50 values ranging between 17.26 ±0.07 to 25.62 ±0.03 μg/mL. Notably, compound 9c
possessing –meta substituted –NO2 group displayed the highest activity (IC50 =17.26 ±0.07 μg/mL) among the
series. Structure-activity relationship (SAR) revealed the pivotal role of aryl ring substitutions in determining
inhibitory efficacy. To validate these findings and to assess the binding stability of 9c within the catalytic site
α-amylase dervied for A. oryzae (PDB ID: 7TAA), in silico studies were performed. The compound 9c effectively
occupies the enzyme’s active pocket, with minimal RMSD fluctuations observed over 100 ns simulation, indi
cating stable protein-ligand complex. ADMET predictions suggested favorable drug-like properties, underscoring
the potential of these compounds as novel α-amylase inhibitors for managing type 2 diabetes mellitus
Synthesis and characterization of synergetic Pd/MoO3 - rGO hybrid material as efficient electrode for supercapacitor application –rGO hybrid material
(2025) Kumar, Gaurav
In this work, study synthesized Pd–rGO and Pd/MoO
3–rGO nanocomposites via a one-pot hydrothermal method,
serving as efficient electrodes for supercapacitor applications. Various analytical techniques, including XRD, XPS,
HRTEM, BET, and Raman spectroscopy, were employed to characterize the structural, morphological, and
physiochemical properties to assess the electrochemical supercapacitor performance of nanocomposite materials.
The analyses confirmed that the charge transfer mechanism between the MoO
3-NR with Pd-rGO in Pd/
MoO
3–rGO samples has significantly improved the electrochemical performance of Pd/MoO
compared to Pd-rGO sample (105.00 F/g at 0.5 A/g). Remarkably, the Pd/MoO
3
3–rGO by 2.7 times –rGO hybrid material exhibited
excellent electrochemical activity, boosting a specific capacitance of 291.50 F/g at a current density of 0.5 A/g,
accompanied by energy density and power density values of 18.06 Wh/kg and 250.00 W/kg, respectively.
Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration
(2025) Mukhtar, Ahmed
Context In the present work, DFT/TDDFT techniques is used to analyze structure, bonding, reactivity and electronic transi
tions of quercetin, morin, myricetin with their metal (Cu and Zn) complexes. In order to comprehend metal complexes and
ligands reactivity patterns, we calculated energy gaps between frontier molecular orbitals. Global reactivity characteristics,
such as ionization potential, electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω) electron affinity,
and chemical potential (μ), were computed based on the FMO energies. Molecular electrostatic potential (MEP) maps
were used to identify nucleophilic and electrophilic sites in complexes. Within the examined complexes, TDDFT and NBO
analysis shed light on bonding, electronic transitions and stabilizing interactions. Ligands morin, myricetin, and quercetin
exhibited higher HOMO–LUMO gap than their corresponding metal complexes, suggesting electron transfer may be faster
in the metal complexes. The metal complexes displayed more negative electrostatic potentials. The absorption spectra of
the ligands ranged from 258 to 360 nm, whereas their complexes exhibited a broader range from 252 to 1035 nm. These
spectra provided important insights into charge transfer and electronic transitions, enhancing our knowledge of electronic
and bonding characteristics of such compounds.
Methods G16 software is used to optimize all species. B3LYP functional was employed in combination with LanL2DZ basis
set for Cu and Zn, and 6-311G(d,p) basis set for other atoms (C, H and O). Natural bond orbital examination was conducted
in order to investigate interactions between the filled orbitals of one unit and empty orbitals of other unit. ORCA software
was utilized to compute spectral features, incorporating ZORA method to account for relativistic effects. TDDFT studies is
carried out using B3LYP functional to calculate excitation energies.
Role of the complexity factor and Karmarkar condition in constructing new wormhole models in dRGT gravity
(2025) Kumar, Jitendra
This study delves into the distinctive characteristics of wormhole models in the context of de Rham-Gabadadze
Tolley (dRGT) massive gravity, providing insights into their theoretical behavior and stability. We use a null
zero complexity factor to find the wormhole shape function for Model I. Additionally, we solve analytically the
modified field equations describing wormhole for a given choice of logarithmic redshift function, exploiting the
Karmarkar condition for embedding class one metrics for Model II. To achieve this, we analyze the wormhole
geometry in a static spherical spacetime with an anisotropic matter configuration. The study investigates a number
of parameters, including density, energy conditions, equation of state parameter, adiabatic sound velocity,
and equilibrium condition. The solution shows a traversable wormhole that violates the null energy criterion
and equilibrium state for certain ranges of free parameters. We employ adiabatic sound velocity analysis to
concentrate on the stability of the wormhole. Furthermore, by using the equation of state parameter (𝜔), we
conclude that both models end up in the phantom dark energy region. Finally, our findings highlight distinct
photon deflection behaviors in dRTG massive gravity, with Model II showing negative angles indicative of
repulsive gravity, while Model I exhibits positive angles, underscoring significant differences in gravitational
dynamic
Probing the contribution of various mass fragments in the production of magnetic field during heavy ion collisions
(2025) Sharma, Dhanpat
This research work delves into the contribution of different mass fragments in the generation
of magnetic field during heavy ion collisions (HICs) in the intermediate energy regime. Isospin
dependent quantum molecular dynamics (IQMD) framework has been employed as a primary
tool for phase space along with minimum spanning tree with momentum cut (MSTP) algorithm
for the clusterization process. In this study, temporal evolution of magnetic field due to various
mass fragments and its correlation with the impact parameter have been visualized. Moreover,
the influence of some significant observables, such as rapidity and transverse momentum on the
production of magnetic field due to various mass fragments have been investigated to gain more
insights.
Probing structural and luminescence properties of Ce nanocrystals via XAS, PL, and TL studies
(2025) Vij, Ankush
MgO:Ce and MgO:CeLi nanocrystals have been prepared using the solution combustion method and investigated
for structural, electronic structure, photoluminescence, and thermoluminescence properties. X-ray diffraction
(XRD) analysis revealed the single-phase formation of MgO:Ce amd MgO:CeLi compounds up to 0.1 mol% of Ce
doping. The formation of CeO
2
2+
phase has been observed at 2 mol% Ce doping in MgO. Low energy shift in the Mg
K-edge X-ray absorption near edge structure (XANES) spectra conveys favorable tetrahedral site occupancy of
Mg
3
ions in MgO:Ce nanocrystals. The enhanced intensity of the O K-edge XANES feature, in MgO:Ce samples,
reveals a more, p-projected, unoccupied density of states and significant hybridization of Ce 4f and O 2p states.
Ce L
edge XANES spectra confirmed the coexistence of Ce
4+
and Ce
3+
ions in the samples. Photoluminescence
(PL) experiments, conducted with UV LED excitation at 275 nm and 310 nm, showed emissions in two regions; a
blue region centered at 430 nm and a red region at 670 nm in pure MgO. Additionally, distinct emission bands
corresponding to Ce 5d-4f transitions were observed and the Li co-doping could enhance the PL intensity.
Thermoluminescence (TL) studies of the samples were conducted after being exposed to the different doses (100
Gy, 500 Gy, 1 kGy) of gamma radiation. The deconvolution of TL peaks has confirmed the presence of multiple
traps. Kinetic parameters of TL glow peaks revealed re-trapping and closely spaced traps within the forbidden
band gap. The stability and linear behavior of TL peaks demonstrated the excellent dosimetry characteristics of
prepared MgO: CeLi nano phosphors.
Presence of quasifission in the 30Si+176Yb reaction populating the compound nucleus 206Po
(2025) Agrawal, Avitesh
Fission fragment mass distribution has been studied for the reaction 30Si+176Yb populating the compound
nucleus 206Po at near-barrier energies to understand the effects of entrance channel mass asymmetry and
deformation in the preactinide region. No appreciable deviation from a single Gaussian fit to the experimental
mass distribution shows a nearly symmetric mass split for the composite system at the present experimental
energy range. The experimentally measured fission fragments mass variance for 30Si+176Yb has been compared
with the more asymmetric reaction 12C+194Pt having mass asymmetry lying on either side of the αBG value.
The statistical saddle point model (SSPM) calculations based on compound nucleus fission for the two reactions
indicate the presence of quasifission in the 30Si+176Yb reaction. Moreover, the higher variance of mass
distribution near and below barrier energies shows the effect of deformation of the projectile and target on
quasifission. The experimental data are also compared with the fission of nearby systems. The present result is
consistent with the earlier findings of evaporation residue (ER) cross section for the reaction 30Si+176Yb, where
suppression in the ER cross section is attributed to noncompound nucleus fission and its dependance on entrance
channel properties.
Optimal Imputation Methods under Stratified Ranked Set Sampling
(2025) Kumar, Anoop
It is long familiar that the stratified ranked set sampling (SRSS) is more efficient than ranked
set sampling (RSS) and stratified random sampling (StRS). The existence of missing values may
alter the final inference of any study. This paper is a fundamental effort to suggest some combined
and separate imputation methods in the presence of missing data under SRSS. The proposed
imputation methods become superior than the mean imputation method, ratio imputation method,
Diana and Perri (2010) type imputation method, and Sohail et al. (2018) type imputation methods.
A simulation study is administered over two hypothetically drawn asymmetric populations