Synthesis of a series of homo-selenopeptides 1-4 through the solid-phase peptide synthesis (SPPS), using Fmoc protected Sec(Bzl)-OH as a source of amino acid, has been described. Spectroscopic and morphological imaging studies revealed that the homo-selenopeptides have a high propensity to get self-organized into amyloid-like fibrillar structures.

Molybdate-incorporated hydrotalcite-type α-Ni(OH)₂ catalysts have the potential for oxidation of iso-eugenol to vanillin in the presence of an oxidant in a liquid phase and hydro-deoxygenation in the vapour phase under a hydrogen atmosphere.

This work presents a chemodosimeter L based on a coumarin-anthracene platform for the selective detection of amino acid arginine.

This research, synthesis of [1,3,4] thiadiazolo[3,2-a]pyrimidine-6-carboxylate derivatives was carried out in a single-step reaction using aromatic aldehydes, ethyl acetoacetate and different derivatives of 1,3,4-thiadiazoles (with molar ratio of 1:2:1, respectively) in the presence of [Et₃3NH]⁺[HSO₄]^- ionic liquid under solvent-free microwave irradiation.

For the first time, a ternary composite was prepared by incorporating a newly synthesized square planar nickel(II) complex in a graphene oxide-PVDF polymer matrix and its dielectric and electric properties were studied. With increasing concentration of the complex in the ternary composite its dielectric constant and electrical conductivity increases while the dielectric loss decreases.

A simple, efficient, and ecofriendly process is proposed to synthesize 2-amino-4H-chromene and 2-(4-chlorobenzylidene) malononitrile derivatives via the application of cadmium pyrophosphate (Cd₂P₂O₇) as catalyst prepared from the modification of mono-ammonium phosphate fertilizer (MAP) by adding cadmium chloride (CdCl₂). The products were obtained with good yields in a short reaction time.

Different reaction pathways of CO oxidation at the surface of trimetallic nanoclusters, Au_(5-x-y)Ag_xCu_y, are investigated. These include the conventional LH-LH pathway and a newer alternative LH-ER pathway. The proposed LH-ER pathway involves an interaction between nanocluster-carbonate adduct and CO(g), forming Au_(5-x-y)Ag_xCu_y.O₂COCO*, which decomposes to release CO₂.

CeO₂ nanocubes were prepared by a facile chemical method. The enhanced catalytic activity was exhibited by CeO₂ nanocubes towards the electro-oxidation of dopamine and excellent selectivity in the presence of uric acid and ascorbic acid.

The utility of 213 nm (fifth harmonic of the Nd:YAG laser) as a universal ionization source in the imaging of several photodissociation products such as NO, CH₃, CF₃, CO, and other molecular fragments either via REMPI or NRMPI ionization methods is explored.

Synthesis and structural characterization of a Ruthenium N-Acetyl-Para-Aminophenol complex are reported by both experimental analysis and theoretical calculations. To assess its biological activity, the complex was tested for antioxidant and antibacterial activities. The study showed promising therapeutic, supported by both experimental and theoretical findings.

We report DFT and Molecular Docking-based computational studies of HL¹, Complex (1), and Complex (2). Consequently, an outstanding collaboration between the DFT-based results and experimental results was attained. These compounds have shown anti-tumor potential as indicated by binding constant values of 1.087 x 10⁵ M^-1, 2.73 x 10⁴ M^-1, and 1.26 x 10² M^-1 for ligand HL¹, complex (1) and (2) respectively, and hypochromic effect indicate intercalative mode of binding interaction.

In this article we elaborate on the effect of cosolvent impurity within hydrophobic confinement of single-walled carbon nanotubes (SWCNT) of variable length scale; through density deviation-based entropic estimation coupled with dynamical fluctuation. The study lends important insight into hydration behavior inside nanoconfinement alongside the non-covalent surface functionalization of CNT.

The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model.

A non-toxic and practical Fe₃O₄@SiO₂@BHA-Cu(II) nanocatalyst was prepared using accessible and simple starting material. The structure, morphology and properties of nanocatalyst were fully characterized using different techniques. In this method, the catalyst is capable of synthesizing a set of NH-containing heterocycles through multicomponent reactions and also shows good reusability.

SYNOPSIS * Synthesis and analysis of MAPbBr₃, i.e., metal halide perovskite (MHPs), has been performed at room temperature through the chemical stirring method. * MAPbBr₃3 has been used for optical sensing of nitroaromatic compounds, i.e., nitrobenzene (NB), dinitrobenzene (DNB), dinitrotoluene (DNT), trinitrophenol (TNT) in hexane. * We have achieved 7.1 ppb and 10 ppb limit of detection (LOD) with selectivity %, i.e., 1.3% and 2.7% for nitrobenzene and di-nitrobenzene only using MAPbBr₃, respectively.

Graphical Abstract presenting schematically the measurements of the solvation response function by processing the relevant streak camera images and the time-correlated photon counting (TCSPC) data and appropriately combining them together.

SYNOPSIS Study demonstrates the generation of meaningful ligands using machine learning; specifically, an autoencoder that uses Remannian geometry represenation for its latent space whose output grid can be passed to a attentive captioning network. We demonstrate suggested schemes require smaller data sets for training while retaining similar performance as to state-of-art methods.. The VAE model employed

The photodissociation of simplest Criegee intermediate (H₂COO) into formaldehyde (H₂CO) and oxygen (O) was studied using Tully's fewest-switches surface hopping (FSSH). The simulation results demonstrate that the restricted O–O motion dissociates into singlet fragments via the lower energy channel.

Direct oxidation of glucose to gluconic acid is achieved adopting non­enzytnatic technique by rGO based heterogeneous catalyst is reported in the present study. N,N'-Bis (2-hydroxy benzylidineatnino) benzene gold (III) complex on rGO-Au nanoparticles is used to fabricate the tnodified electrode. The oxidation mechanism is demonstrated. This work showed the potential of using [(Salophen)Au]⁺ Schiff base complex as a non­enzymatic substitute for glucose oxidize enzyme.

Strong green-emission is observed in the new Tb³⁺ activated Sr₆Y₂A_l4O₁₅ nanocrystalline material series fabricated via solution combustion methodology. A monoclinic crystal framework with space group I₄/mcm (140) having irregularly shaped grains with an average size of 49 nm is formed. On near-UV excitation, the photoluminescence spectrum presents a fair green-light production at 18382 cm^-1 wavenumbers reliable with the 5D₄→7F₅ electronic transition. The CIE coordinates lay in the greenish zone of the chromaticity scheme, thus confirming their latent contention in pc-WLED fabrication and other advanced photonic applications.

The easily available and low-cost parent compounds i.e., terpenes and DABCO were used for the synthesis of GUMBOS through facile and simple synthetic routes. The salts were obtained with good yield, possessed optical activity, and had high thermal stability. Further, the organocatalytic role of salts was studied in asymmetric reduction reactions.

SYNOPSIS Infrared spectroscopic characterization of cyanonaphthalene molecules under astrochemical conditions were carried. Cyanonaphthalene ices show no phase change upon warming. Cyanonaphthalene sublimation at very high temperatures, 250-265 K, suggests their presence on the ISM dust over a large temperature range and may further influence the chemical complexity.

Analysis of three phases of SrCoO_x by combined X-ray and neutron data refinement to get single structural solution. Oxide ion mobility identification by high Debye-Waller factors and low fractional occupancies. Linked (110) planes with vacant oxygen sites form vacancy channels for ion migration in SrCoO_3-δ.

By using a computational technique that enhances the conformational sampling and alchemical transformation, we predict the pK_a shift of the buried Asp₂₆ residue in thioredoxin protein.

Radical Knoevenagel-Michael cyclo condensation reactions were used to create pyranopyrazole scaffolds. The proton-coupled electron transfer method of photosynthesis was employed to catalyze the reaction utilizing the novel donor-acceptor fluorophore; 4CzIPN. A renewable energy source using blue LED in an aqueous medium is used at room temperature and in an air environment.

A new dual-responsive luminescent coordination polymer (CP), {[Zn₂(L)₂(TDC)₂]·H₂O}_n (1) (L = 1,4-bis(1H-benzimidazol-2-yl)butane, H₂TDC = 2,5-thiophenedicarboxylic acid), was hydrothermally synthesized and characterized, which showed good thermal and water stabilities. 1 displays a 2D sql layer and extends into a 3D supramolecular network through hydrogen bonding. 1 is promising a dual-functional luminescent sensor-based CP for detection of acetylacetone and Fe³⁺ cation with high sensitivity and selectivity.

Singlet molecular oxygen generated from trans-5-hydroperoxy-3,5-dimethyl-1,2-dioxolane-3-yl ethaneperoxate/n-Bu₄NF has been explored as an effective oxidant for oxidative cleavage of C-N bond in the synthesis of 2,4,6-trisubstituted pyridines. The avoidance of transition metal catalysts, good-to-excellent yields, and synthesis of symmetric and asymmetric pyridine derivates are some of the advantages of this protocol.

A stochastic kinetic model is developed to investigate the population-level synchronization of oscillatory gene expression that occurs in a noisy cellular environment. The study unravels that pulsatile input reduces variability to orchestrate synchronization of the intrinsic oscillator and highlights how cells filter out fluctuations in heterogeneous cellular environments.

A seashell/Kaolin calcined system (20/80) at 500°C was elaborated to catalyze the Hantzsch reaction under solvent-free conditions. Using Q3-500 six times gave dihydropyridines with excellent yields with a slight loss of activity. The improvement of the catalytic properties of the kaolin surface is due to the increase of cationic content.

SYNOPSIS A rapid and clean reaction profile for the one-pot synthesis of a series of 2-amino-3-cyanopyridine derivatives using an L-proline catalyst has been disclosed here. The multicomponent reaction of aldehyde, malononitrile, ketone, and ammonium acetate using water as a solvent at 60 °C gives final products in good yield. The current protocol has several advantages, such as broad substrate scope tolerance, shorter reaction times, environmentally benign approach, catalyst recyclability, simple and easy workup procedures, etc. Further, the catalyst was recycled (up to 4 cycles) without compromising the yield of the final products.

The construction of the indole ring was carried out on 3-methyl-4-nitrobenzoic acid methyl ester. The indole intermediate obtained was then treated with Oxalyl chloride to get an oxoacetyl indole carboxylate intermediate. The Intermediate obtained was then further converted to rizatriptan.

A series of new thiazolamide derivatives containing diphenyl ether moiety were designed and synthesized. The biological evaluation indicated optimal compound IIf displayed not only high fungicidal activity but also lower cytotoxicity. Besides, molecular docking gave a reasonable explanation for the high activity of the target compounds.

A dye pair (BON) was configured by naphthalimide and BOIDPY with a conjugate linker, phenylacetylene. Due to intramolecular repulsion in BON, the dye molecule is highly twisted, forming an efficient energy transfer cassette. An efficient energy transfer from NA to BODIPY occurred with a transfer efficiency of 98%.

We have demonstrated the multifaceted of a homogeneous Fe₂(SO₄)₃. H₂O/DMF system for constructing 2-iodo aroylguanidines and 2-iodo aroyltetrazoles starting in one pot via oxidative desulfurization approach from easy-to-prepare starting materials. Because of rapid access to highly substituted N-containing heterocycles by these approaches and the occurrence of these heterocycles in natural products and active pharmaceutical ingredients, we hope these one-pot methods will hold great potential.

The model reaction NO + CO has been studied in detail on Pd (111) surface to understand Three Way Catalytic (TWC) converters. NO dissociation step was found to be the RDS. The surface temperature has been shown to affect the reactivity of the RDS. Pd(100) could be used for better performance.

An ion-pair complex [Ni(o-phen)₃][Ni(L)₂]₂.CH₂Cl₂ (1) [L = 1,2-diphenylethylene-1,2-dithiolate] has been synthesized and characterized by X-ray crystallography. On electrochemical characterization in solution, the redox peaks (reduction) obtained from the cyclic voltammetry of 1 are found to be a combination of the peaks obtained individually for [Ni(o-phen)₃]²⁺ and [Ni(L)₂]. 1 also conducts electricity in a solid state like a semiconducting material.

The use of supercritical CO₂ results in the synthesis of an acid-base bifunctionalized MWCNT. To graft the sulfonic and amine functional groups on MWCNT, 3-mercaptopropyltrimethoxysilane oxidized with H₂O₂ and 3-aminopropyltrimethoxysilane were utilized. This green surface modification method can replace any of the time-consuming, tedious, and solvent-waste-producing steps of conventional mixing.

A convenient and step-economical methodology has been described for the synthesis of coumarin-linked pyrrole derivatives fused with naphthoquinone from readily available starting materials such as aryl glyoxal, 4-hydroxycoumarin and 2-amino1,4-naphthoquinone by HFIP mediated multicomponent reaction.

The figure represents the potential energy surface (PES) of the interaction between the Be⁺ ion and hydrogen molecule, H₂, at different polar angle, θ.. Our results show that the Be⁺,H₂ complex exhibits a T configuration in which the cation is vertically directed a long the mid bond length of H₂ molecule. The PES diagram has a potential well depth at around - 6.0 kcal/mol.

The synthesis, characterization, and magnetic properties of the Samarium cluster are described. The cluster is formed by the capturing of atmospheric CO₂ in the form of carbonate ions which connects all four metal centers. The cluster exhibits a high magnetocaloric effect for which it can be used for molecular magnetic refrigerant material. Besides this, it can be a potential candidate for luminescent materials.

Selective mono-cyanoethylation at the primary aromatic amine, especially electron-rich aromatic amines. Excellent regio-selectivity in the presence of Carbon and Oxygen nucleophiles. The reported condition could be used to polymerize acrylonitrile in the presence of thiophenol. Reaction is facile for electron-rich aromatic amine. Highly sensitive to the steric effect at the nitrogen center.

Analytical and simple 2c-1e Coulomb exchange interactions (Ks) and overlap integrals (Ss) as functions of R are presented utilizing Sheffer identity in associated Laguerre polynomial/ Whittaker-M H-like AOs and adopting elliptic coordinates mediated through Lah number. The energetics of the diatomic molecule is evident to be the function of R.

This is the first detailed experimental investigation of the real-time kinetics of urea-urease hydrolysis reaction exploiting wavelength-interrogated surface plasmon resonance method in response to produced CO₂ in the CO₂-free N₂ environment and CO₂-enriched ambient reaction medium utilizing integrated cavity output spectroscopy.

Two isostructural bis(dithiolene)nickel(II) complexes of general formula [Ni(L)₂] [L = 1,2-di(4-chlorophenyl)ethene-1,2-dithiolate (1) and 1,2-di(4-bromophenyl)ethene-1,2-dithiolate (2)] have been synthesized and characterized by different chemical and physicochemical methods. 2 was crystallized, and its molecular structure was derived from the single crystal X-ray diffraction. In spite of several efforts, crystallization of 1 was not possible. 1 was characterized by several spectroscopic and spectrometric methods. Redox activities of ligands of both complexes were investigated by cyclic voltammetry. Both the complexes were found to exhibit intense near-infra-red (NIR) absorptions.

Nested Monte Carlo (NMC) simulations for symmetric and asymmetric ionic systems are performed, where Monte Carlo (MC) moves for the primary chain are given by running a short MC trajectory using an auxiliary potential. Excellent agreement has been shown between the pair correlation functions calculated from NMC, and standard Ewald simulations.

A novel, green, catalyst-free, and efficient method has been developed for one-pot reductive amination of carbonyl compounds using sodium borohydride. This method has performed reductive amination on various functionalized amines and aldehydes, including aliphatic, aromatic, and hetero-aromatic ones. The reductive amination of the carbonyl compounds occurred in a single step without any side reaction. The key benefits of this technique included its easiness, greener protocol, quick transformation, variety of substrates, outstanding yield, metal-free, and solvent recyclability. This helps to make the procedure practical, affordable, and biodegradable. In this work, we studied electron-donating, electron-withdrawing, aliphatic, heterocyclic, and chiral amines used in the reaction.

SYNOPSIS Photochemical transformation of acetone upon excitation by vacuum ultraviolet radiation of photon energy 7.75 eV is reported under a cryogenic condition of an argon matrix (8 K). Infrared spectroscopic analysis of the products reveals that acetone isomerizes to the enolic form, 1-propene-2-ol, upon excitation to the high-lying Rydberg states.

Herein, we have performed quantum chemical calculations to understand the comparative efficiency of Ti₃C₂ and oxygen-functionalized Ti₃C₂ (Ti₃C₂O₂) clusters for the catalytic conversion of N₂ to NH₃. We found that oxygen functionalization can dramatically enhance the N₂ reduction efficiency of the Ti₃C₂ cluster.

Synopsis We have studied the photodissociation dynamics of hydrazoic acid (HN₃) using the trajectory surface-hopping (TSH) method. Our trajectory simulation reveals that N₂ ($\tilde{X}$¹Σ_g⁺) + NH (a¹Δ) as the primary major products contributing ~95% of the overall product formation with N₃ ($\tilde{X}$²π_g)+ H(²S) as the minor products contributing the rest ~5%. No internal conversion (IC) was observed, and intersystem crossing (ISC) was predicted to be inefficient.

Electronics structure and reactivity of two-dimensional conjugated metal-organic frameworks (2D c-MOFs) constructed through the coordination of hexahydroxyarylene-ethynylene (HHAE) or hexahydroxyarylene-butadiynylene (HHAB) ligands with the M²⁺ (M=Co, Ni, Cu, and Zn) ions were studied using density functional theory calculation.

A novel multi-branched triphenylamine Schiff base derivative (TPAS) was used for picric acid turn-on sensing with a lower limit of detection by inducing the hydrolysis of the Schiff base to the highly emissive amino precursor.

In the present work, we have shown that without any catalyst, the reaction of N₂ with N-heterocyclic carbene is a high barrier reaction, but by choosing an external electric field at a suitable direction and strength, the rate of N₂ with NHC can be increased by a trillionfold. Therefore, N₂ with NHC in the presence of an external electric field gives the possibility of a very efficient way of making ammonia from nitrogen.

Herein, we have developed a facile synthetic strategy to hexahydro pyrene bearing unusual amino acid derivative through the coupling of 1,4,5,8-tetrakis(bromomethyl)naphthalene with ethyl isocyanoacetate (EICA) as a glycine equivalent.

Development of a class of low depth factorized ansatze is discussed in the variational quantum eigensolver framework and their performance is assessed for systems with strong correlation.

Memory effect in a trinuclear iron spin crossover system by incorporating it in a solid-state diamagnetic matrix or as a dilute solution opens up new vistas in molecular magnetism is detailed in this article.

Curcumin was encapsulated in alginate microbeads through the ion gelation method. The size of the microbeads was 500-700 microns. Curcumin release from these microbeads was considerably less in simulated gastric fluid (SGF) than simulated intestinal fluid (SIF) and thus facilitated maximum absorption of curcumin in the intestinal region.

When persistent length of active species is much larger than average inter-particle separation, active-species in a single-file exist as clusters of various sizes. Due to the motility transfer mechanism, little fractions of active particles have great impacts on the structure and dynamics of single-files composed of active-passive binary mixtures.

Mesozeolite H-BEA (MDY) catalysed synthesis of DHQZ derivatives This research work demonstrates a synthesis of mesozeolite H-BEA using dodecyl trimethylammonium bromide (DTAB) as a mesotemplate and yeast, its characterization and applicability as a solid acid catalyst for the synthesis of biologically active 2,3-dihydroquinazolin-4-one and its derivatives via acid catalysed condensation reaction.

Thermodynamics and quantum mechanics are fields in which extensive research has been done separately. Only in recent years has work been done at the intersection of the two fields where a “quantum theory” of thermodynamics is born. This paper aims to give an introduction to this topic and its terminologies.

Synopsis: The phase change behavior of pure Lennard-Jones clusters and the effect of introducing a heteroatom was studied using replica exchange Monte Carlo or parallel tempering techniques and examining the classical configuration heat capacity and bond length fluctuation parameter. The systems studied were Ar₁₀ , Xe₁₀ and Ar₁₀₋₁ Xe₁ as well as Ar₁₀₋₉ Xe₉.

The article describes a novel way of synthesizing Benzoxanthones Derivatives using: Oxalic Acid Catalyst. The work also sheds light on the energetics associated with the crystal structure of Benzoxanthones Derivatives along with their potential application in Dye-Sensitized Solar Cells (DSSC).

The on-the-fly classical dynamics simulation of the ozonolysis of catechol was done at internal (rotational + vibrational) excitation temperatures of 400, 500, and 1000 K and four product channels namely; CO, CO₂, H₂O, and SCA. At 1000K a different path for the CO₂ channel was observed and an O₂ channel was also observed. The product energy distributions are obtained for the products, CO₂, H₂O, and CO obtained from the simulations at 400, 500, and 1000 K.

Steered molecular dynamics simulation of polysaccharides having α/β D-glucopyranose units linked by 1-2/1-3/1-4/1-6 types of glycosidic linkages sheds light on their mechanical properties. Down the line, the aim is to model improved polysaccharide-based membranes with tunable mechanical properties.

The chemical, mechanical, and thermal strength of ZnO-incorporated sodium borosilicate glass was demonstrated by combined experiments and molecular dynamics (MD) simulations. The BKS interatomic potential was validated by ab-initio MD (AIMD) simulation. The results show the good mapping of MD-generated radial and angle distribution functions with the AIMD results.

Bifurcations are essential features of various chemical kinetics; biological and ecological evolution. Critical and scaling behavior of delayed bifurcations in such systems with dynamic disorder has been explored when the control parameter in the rate is varied stochastically across the critical point.

The graphical abstract represents the highly selective g-C₃N₄/P-B photocatalyst for the C-H bond activation of 4-bromoaryldiazonium salts with furan and regeneration of NADH under solar light irradiation. The g-C₃N₄/P-B photocatalyst has been effective photocatalytic property due stacking of Phloxin-B dye (P-B) on the g-C₃N₄ sheet. NADH regenerated and C-H bond arylated products are used as substrates in the pharma industries.

An unsymmetrical Schiff base 2-(1-(2-aminophenylimino)ethyl)phenol (LH₃) and its trinuclear Pd(II) complex [Pd^II₃(LH)₃] (1) were synthesized, and characterized both spectroscopically and X-ray crystallographically. LH₃ and 1 were found to had Cc and P-1 space groups with monoclinic and triclinic crystal systems. 1 was found to catalyze Suzuki-Miyaura cross coupling reactions to produce biphenyl and p-nitrobipheenyl from respective bromobenzene and p-nitrobromobenzene.

Different decouplings of the Electron Propagator Theory (EPT) have been applied to many organic/inorganic compounds to get their vertical ionization potentials, while its potential in metal clusters is yet to be explored. In this study, we focus on assessing the reliability of this method for copper clusters as a case study. It was found that the EPT is reliable, and this study encourages exploration of its untapped potential in other transition metal clusters.

SYNOPSIS In this review work, we have gathered nineteen till date synthetic approaches of Parvaquone from the prior art disclosures. For the beneficial commercialization of Paravaquone, single or two-step processes would be favorable. This will provide much-needed control over the process of large-scale drug manufacturing.

The density matrix renormalization group is a numerical technique for studying the ground state properties of low-dimensional quantum many body systems. Its application to the quantum spin chain and ladder systems is reviewed.

Epoxy thermoset polymer materials are prepared from resorcinol diglycidyl ether (RE) reactions with different primary amines. These materials capture carbon dioxide rapidly during the cross-linking reactions yielding highly abrasive materials as determined by the Vickers microhardness tester.

The pyramidal-shaped dissolvable polymeric microneedle patch loaded with 5-fluorouracil was fabricated through the micromolding technique. The microneedles demonstrated sufficient mechanical strength to penetrate buccal mucosa up to 120 µm. The microneedles dissolved after application into the buccal mucosa releasing 5-fluorouracil for localized drug delivery.

This perspective article illustrates how the artificial neural network can be used to interpolate accurately potential energy curves and surfaces for molecular systems and how the method can be extended to systems with avoided crossing of potential energy curves and to multidimensional excitation function data.

Synopsis. In this work, a covalent organic framework i.e., NUS-15 was synthesised and characterised for Anti-BSA tagged through simple coordination chemistry. Later, Anti BSA-tagged NUS-15 was explored for selective BSA sensing in a certain range using a photoluminescence spectrophotometer. Our results confirm 1.11 ppm (limit of quantification) and 0.366 ppm (limited of detection) during BSA detection.

Chemoselective chlorination of nitroolefins using iodobenzene dichloride (IBDC) was carried out to obtain monochlorinated nitroolefins. This was further demonstrated for [3+2]-cycloadditions with azomethine ylide and isatin to synthesize spiropyrrolidine oxindoles. This work also presents that two of the synthesized compounds was able to exhibit good activity against Mycobacterium tuberculosis H37Ra (Mtb-Ra) cells.

The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity.

The molecular and electronic structural analysis is done computationally using DFT on the axial and equatorial isomers of [Fe(CO)₄(SiX)] (where, X = O, S, Se, Te) as well as the parent complex Fe(CO)₅. The NPA, NBO, EDA, CDA, and WBI analysis is done on the 8 different [Fe(CO)₄(SiX)] complexes where the Si-X bond exists in the axial and equatorial position and they are subsequently reported.

Natural flake graphite is composed of carbon atoms and has a layered structure. Oxidant oxidizes the edges of the graphite layer, causing the interplanar spacing to increase, and the intercalation agent molecules could enter the layers. The expandable graphite was synthesized, and microwave irradiation technology was adopted to prepare expanded graphite.

Curcumin pyrazole-HPβCD inclusion complex is found to be more water soluble compared to either curcumin or curcumin pyrazole and hence has better anticancer, antioxidant, antibacterial, antifungal, antidiabetic and anti-inflammatory activities without being toxic to human PBMCs and RBCs as examined by different in vitro assays.

Fe₃O₄@MgO is a core-shell nanocatalyst that is reliable, affordable, heterogeneous, simple to handle, and recoverable. It can be used repeatedly for up to six cycles without significantly losing catalytic activity. The reaction was found to be effective in giving polyhydroquinoline yield of about 82-94 percent in short reaction times in solvent-free conditions.

A cyanine dye transformation between J-aggregates and monomers was applied to monitor the Cu²⁺ level via Cu⁺-promoted azide-alkyne cycloaddition of two rich guanine sequences.

Application of machine learning approaches to predict the interaction energies for rare gas dimers is tested in this study. Our results show that Artifical Neural Network modeling is able to predict the energies for these van der Waals interactions.

A new ionic macrocycle Schiff base compound was synthesized and characterized by various analytical and spectral methods. Its chemo-sensor behavior toward various anions was investigated. It only exhibited high sensitivity and selectivity toward S^2- ion. It could be prepared into test paper strips for visual detection of S^2- ion.

Synopsis: A novel catalytic platform (Cu@PCT@CNT) was prepared by anchoring copper on poly[3-(carboxypropy)thiophene-2,5-diyl]-modified multi-walled carbon nanotubes. The catalytic applicability was successfully demonstrated in Cu-catalyzed azide−alkyne cycloaddition, leading to the desired 1,4-disubstituted 1,2,3-triazoles in satisfactory results.

Rationales for the pH-triggered fluorescence switching in an aryl hydrazone-based dye in a polar solvent are provided using reliable quantum-chemical calculations.

For the first time in this study, the electrochemical properties of Benzo[k]Fluorenthene were investigated using a glassy carbon electrode. A new electroanalytical method has been proposed for the first time to quantify Benzo[k]Fluorenthene, an important member of polycyclic aromatic hydrocarbons. In addition, the chromatographic and spectroscopic properties of Benzo[k]Fluorenthene were examined, and the results obtained were compared with the electroanalytical method.

A pyrene-based amphiphilic probe has been synthesized, which can form a thixotropic hydrogel in the aqueous medium. The biocompatible hydrogel was involved in the thermoresponsive, sustainable delivery of two anticancer drugs, Doxorubicin (DOX) and Mitoxantrone (MT). Moreover, the DOX-loaded hydrogel could kill cancer cells more efficiently than the free drug.

A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (1) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins.

The hydrophobicity-induced alterations of water structural and dynamical properties are investigated using solvation shell decomposition. We observe the slower relaxation of selected water molecules staying longer time in methane first solvation shell. We find enhanced structural order in the methane first solvation shell and some dangling water molecules.

SYNOPSIS An efficient, eco-friendly, and recyclable Indion 190 catalyst was used to prepare novel benzoxazole derivatives of various aldehydes and o-aminocardanol under ultrasonic irradiation (US). A short reaction time, higher yields, easy workup, and tolerability toward the variety of functional groups are the present method's key advantages, which give economic and ecological rewards.

The DABCO-mediated reaction of nitroalkylideneoxindoles with alkylidenemalononitriles provides [3+2] annulation products with high regio- and stereoselectivity. The reaction involves a cascade γ-selective intermolecular vinylogous Michael addition and an intramolecular Michael addition and leads to dispiro-bis-oxindoles bearing three contiguous chiral centers. DFT calculations support the experimental results.

Synopsis: Metal complexes containing ligand β-keto carboxylic acid and europium metal were synthesized. The synthesized complexes were characterised through NMR, IR spectroscopy. The high thermal stability of complexes was determined through TGA data. Photoluminescent properties were studied through emission, excitation and decay time. The synthesized complexes lie in red region of the CIE graph.

Density functional theory (DFT) based computation predicts the presence of a planar tetracoordinate boron (ptB) in the global minimum energy structures of BSi_nGe_4−n⁺ (n = 0−2) systems. The systems are kinetically stable and show σ- and π- electronic delocalization.