The energetics, electronic features, and vibrational properties of a series of triamino-trinitrobenzene (TATB) nanoparticles (NPs) were investigated by density functional theory (DFT) with density functional tight binding (DFTB) methods. The surface energies, enthalpy of sublimation, and melt point for different TATB NPs were compared. The surface-related electronic states in the NPs narrower the energy

Abstract With the introduction of 2,2′-bipyridine (2,2′-bipy) agent, two new zinc coordination polymers (CPs), {[Zn6(HL-H)4(2,2′-bipy)4]·¼H2O}n1 and {[Zn3(HL-H)2(H2O)4]·6H2O}n2, have been hydrothermally obtained derived from diphosphonic acid, 1-hydroxy-2-(3-pyridyl)ethylidene-1,1-diphosphonic acid (H5L = (H4C5N)CH2C(OH)(PO3H2)2, HL-H = (H4C5N–H)CH2C(OH)(PO3)2), and determined by single-crystal X-ray

Boron nitride (BN) has encouraged researchers to use it in composite materials due to its different properties. BN-based nanocomposites have been synthesized using a modified chemical method. X-ray diffraction (XRD) results confirmed the formation of hexagonal-BN and nickel oxide (NiO) phases in samples. XRD analysis shows that samples are textured along (100) plane which distorts structure and leads

The ground states phase diagrams and magnetizations properties of ferrimagnetic model on decorated hexagonal nanolattice have been studied via Monte Carlo simulations. The shape of the phase diagrams depends of the values of the magnetic parameters given in the Hamiltonian. The phase diagrams show some key features: coexistence between regions, points where two, three, four and five and states can

Bio-molecule assisted synthesis of nanoparticles using protein templates and the self-assembly of the bio-molecules together with small peptides, denatured protein, and DNA is a new advancement. Specific interactions with nanoparticles ultimately dictate the size and crystallinity of the nanomaterials and the formation of nanoparticles using protein for structural integrity. Here, we are using protein-based

In this work, two coordination polymers containing Co(II) ions as nodes, namely, [Co(NDC)(L)(H2O)]n (1, H2NDC = 1,4-naphthalene dicarboxylic acid) and [Co(DCTP)(L)·(H2O)2]n (2, H2DCTP = 2,5-dichloroterephthalic acid) were prepared based on 1,4-bis(5,6-dimethylbenzimidazole)butane (L), the flexible N-donor ligand and different dicarboxylate ligand. Their treatment activity on the pediatric asthma was

Abstract The complex network models have been widely used to understand mathematical characteristics of Titanium Dioxide Nanotube. Titanium Dioxide Nanotube is a well-known semiconductor and has several industrial and scientific applications. A nanostructure belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the

The valence electron binding energies of the atomic clusters \(\hbox {XAl}_3^-\) (X = Si, Ge, and Sn) and \(\hbox {YAl}_4^-\) (Y = Li, Na, and Cu) are investigated using a combination of the fixed-node diffusion quantum Monte Carlo method (FN-DMC), the density functional theory, and the Hartree–Fock approximation. A brief review of the used theoretical approaches is presented with emphasis on the variational

Magnetic graphen oxide (Fe3O4-GO) is applied for preparation of Fe3O4-GO-ZnO (MGOZ) nanocomposite as photocatalyst. The photocatalysts are characterized by FTIR and UV spectrophotometer. FTIR results confirm the presence of Zn–O bonds and Fe–O bonds that are attributed to the ZnO and Fe3O4, respectively. The removal efficiency of methyl orange (MO) is compared using MGOZ and Fe3O4-ZnO at different

In this report, fabrication of carbon dots (CDs) incorporated zinc oxide (ZnO) nanosheets were synthesized by a facile hydrothermal route. The morphology and particles sizes of the ZnO are significantly improved by CDs, which is investigated using XRD, SEM and TEM studies. TEM studies further illustrate that CDs dots with individual spherical shaped with sizes in the ranges 10–15 nm, which is uniformly

In this study, characterization and anticancer activity of synthesized silver and silver chloride nanoparticles (Ag–AgCl NPs) using aqueous fruit extract of Levisticum Officinale were investigated. The first sign of the synthesis of Ag–AgCl NPs was the color change of the solution from yellow to brown due to the addition of plant extract to the silver nitrate (AgNO3) solution, which was confirmed by

A simple and easy green synthesis of silver nanoparticles (Ag NPs) was prepared using Sapindus emarginatus stem bark extract and anchored over graphitic carbon nitride (g-C3N4) surface. The synthesized materials characterized by UV–Visible, XRD, FESEM, FETEM, FT-IR and Raman spectroscopy ensured the development of Ag NPs anchored over the g-C3N4 surface. The prepared catalyst was utilized for Methylene

A novel decatungstate incorporated MOF of {[Cu(NPY)2(H2O)]2(W10O32)}·2DMF·3H2O (CuW–NPY; NPY = 3-amino-4,4′-bipyridine) has been synthesized by a diffusion method, and structurally characterized by elemental analyses, IR spectrum, UV–Vis spectrum, diffuse reflectance spectrum, powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction. CuW–NPY represents a novel decatungstate-based MOF with

Barium hexaferrites (BaFe12O19) nanoparticles are prepared using γ-ray irradiation assisted polyacrylamide gel method (RIAPGM). The experiment parameters of as-prepared samples are investigated in detail, such as polymerization initiation mode and annealing temperature. The thermal decomposition behavior of BaFe12O19 xerogels were measured by thermogravimetric and differential scanning calorimetry

In recent years, sustainable green chemistry sets eco-efficiency approaches to synthesis next generation nanomaterials using plant sources as reducing agents. Among them, reduced Graphene oxide (rGO) has been developing as biocompatible nanomaterials in biomedicine. The present work deals with facile synthesis of rGO using leaf extract of Lantana camara (LC). The bioreduction of graphene oxide (GO)

The current research was aimed to carry out the synthesis and characterization of silver nanoparticles (AgNPs) from the Acacia nilotica leaf extract mediated compound pyrogallol (py). The py-AgNPs were evaluated for in vitro antioxidant, antimicrobial, and biofilm activities against Helicobacter pylori (H. pylori). Further, the apoptotic induction of human gastric adenocarcenoma (AGS) cells was also

The aim of our study is to investigate the dose-dependent biological system effect of hexagonal boron nitride (hBN) nanoparticles, which is directly produced nanoscale, in vivo. Wistar albino rats (n = 80) weighing 200–250 g were divided into eight groups (n = 10). The acute effects of hBN NPs (i.v) on the rats were investigated by measuring the biochemical, hematological parameters and oxidant-antioxidant

This work aimed to synthesize silver nanoparticles (AgNPs) using cashewnut shell extract (CNSE) and evaluate its antibacterial and anti-biofilm activities against Staphylococcus aureus. CNSE showed the presence of isorhamnetin as the major phytochemical compound. The size, shape, morphology and stability of synthesized CNSE-AgNPs were investigated using ultraviolet–visible spectroscopy (peak at 433 nm)

The present work deals with the preparation of bio-nanocomposite for enhanced antibacterial activity and its application on surgical care. Chitosan-ZnO nanocomposite was prepared by direct addition of dissolved chitosan with zinc nitrate and sodium hydroxide solution. The formation of chitosan-ZnO nanocomposite was confirmed by Fourier-transform infrared spectroscopy and UV–Visible spectroscopic analyses

A density functional theory (DFT) investigation on isomeric structures of lithium-iodide clusters, and stabilities as well as electronic structure features of global equilibrium structures are reported. The relative energies and population values of structural isomers for LinI (n = 1–8) clusters are obtained at the B3LYP/Lanl2dz and B3LYP/6-311G(d,p) theory levels. The iodine atom prefers the apex

Two novel heterometallic one-dimensional tetranuclear Cu-Na cluster-based polymers Complexes, [Cu2Na2(L1)2(AcO)2(EtOH)2]n (1, H2L1 = 2-methoxy-6-[(1H-tetrazol-5-ylimino)-methyl]-phenol) and [Cu2Na2(L2)2(AcO)2(H2O)(CH3OH)2]n (2, H2L2 = 2-ethoxy-6-[(1H-tetrazol-5-ylimino)-methyl]-phenol) are central symmetry copper- sodium structures which were synthesized by reacting copper acetate monohydrate and sodium

Bio-fabrication of metal nanocrystals can be achieved using eco-friendly and cost-effective routes with plants as reducing and capping mediators. A rapid and simple method for producing silver nanoparticles (AgNPs) using the plant Alstonia venenata (R. Br.) (Family: Apocynaceae) was investigated. The mosquito larvicidal potential and the effect of the A. venenata aqueous leaf extract and AgNPs on non-target

The present report demonstrates a simple and green biosynthesis of silver nanoparticles (AgNps) using the extract of the rhizome of Cyperus rotundus L., a native plant having some medicinal importance. The antibacterial activity of AgNps on Escherichia coli, a Gram-negative bacterium as well as the catalytic activity of AgNps for degradation of azo dyes was investigated. The inhibition of the cell

The authors would like to add the first author as the co-corresponding author to the originally published article.

We successfully obtained two type of heterometallic complexes [Fe4Dy2(L1)2(µ4-O)2(piv)4(H2O)2(NO3)4]·CH3CN·CH3OH (1) and [Fe6Dy2(L1)2(µ4-O)2(CH3COO)6(OH)2(H2O)2(NO3)6]·CH3CN (2) by using 2,2′-((2-((2-hydroxyethyl)amino)cyclohexyl)azanediyl)bis(ethan-1-ol) (H3L1), Dy(NO3)3·6H2O, FeCl3 and pivalic acid (piv) or acetic acid under room temperature in different solvent. Crystal structure showed that the

A polyanionic borate [Zn(H2O)6](NO3)2·[Zn{B3O3(OH)4}2(H2O)4]·2H2O (1) have been synthesized by a molten salt method in this work. Its crystal structure consists of [B3O3(OH)4]− cluster and NO3− anions. Zn2+ cations are covalently bonded to the polyanionic clusters and water molecules leading to a [Zn(H2O)6] octahedron and a [Zn{B3O3(OH)4}2(H2O)4] cluster, which are connected by hydrogen bonds (H-Bs)

For investigating the template effects and the ligand roles in constructing structurally charming silver clusters, we isolated and analyzed a new cluster compound, namely, [(CO3)2@Ag25(C≡CtBu)15(CF3CO2)3(Ph2PO2)2I],1. We report here the synthesis, crystal structure, characterization by various spectroscopic (IR, solid-state NMR, XPS) techniques and the luminescent property of this cluster. Its X-ray

In this work, we perform detailed density functional theory (DFT) calculations to systematically study the composition-dependent structural, thermodynamic and electronic properties of Mg–Al alloy clusters with 55 atoms. It is found that the Al-rich clusters, such as Mg12Al43 and Mg12Al43− generally possess higher thermodynamic stability and exhibit distinctive electronic properties. Especially for

The electronic structure of heterometallic cubane-type clusters with core {Mo3S4M′} (M′ = Cu+, Ni0, Pd0) was investigated by the Atoms in Molecules and Electron Localization Function topological methods as well as Energy Decomposition Analysis. It was found that {Mo3S4Cu} and {Mo3S4M′} (M′= Ni, Pd) clusters have a different interaction between molybdenum and heterometallic atoms. In case of the complexes

In this current work, gold nanoparticles (AuNPs) were used to attenuate the brain dysfunction in experimental model of diabetes. Microwave radiation technique was utilized in the production of AuNPs. Afterward, 40 male albino rats were consumed in this study and divided into five groups: control, diabetic, diabetic administered only dextran, diabetic administered AuNPs in a dose of 1 mg/kg body weight

Among engineered nanomaterials, CeO2 nanoparticles (NPs) are of particular interest due to their unique properties. These NPs’ anti-oxidative and auto-reduction natures also render them promising in scavenging reactive oxygen species (ROS). In this study, different synthesis methods of CeO2 NPs were studied: an NH4OH precipitation method, a NaOH precipitation method, and a microwave hydrothermal synthesis

Abstract The present study deals with the synthesis of silver nanoparticles from Eichhornia crassipes. Dynamic light scattering (DLS), Transmission electron microscopy (TEM), UV–Vis spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy and X-ray diffraction (XRD) were performed for nanoparticle characterization. The aqueous plant extract of Eichhornia crassipes was phytochemically analyzed for

Abstract Here, CeO2 nanorods (CeO2NRs) were successfully synthesized and characterized. Pt nanoparticles were synthesized in the presence of CeO2NRs and the matrix of polyaniline (PA) and chitosan (CH) as support to prepare the novel Pt-CeO2NRs/PA-CH nanocomposite. The electrocatalytic performance of Pt-CeO2NRs/PA-CH was investigated for methanol oxidation (MO) through chronoamperometry, cyclic voltammetry

Abstract The present study was reported with synthesize of copper oxide nanoparticles by ethno botanical species. Bio convivial and compatible approaches were made to utilize the renewable source of leaves extract of Achyranthes aspera Linn as efficient capping and stabilizing agent as well. Also, natural A. aspera was functioned as reductant in the formation of CuO NPs. The phytosynthesized CuO nanoparticles

Abstract The biogenic synthesis of metal nanoparticles (MNPs) is gaining impetus and widely used for being an eco-friendly approach. In this study, bacterium Pseudomonas stutzeri was demonstrated for use in the biogenic synthesis of gold nanoparticles (AuNPs). Optimization of conditions indicated that 3 mM chloroauric acid (HAuCl4), pH 9, incubation at 80 °C for 60 min, etc. were optimum for AuNPs

Abstract Anopheles mosquitoes became one of the biggest problems threaten human life through causing malaria disease. Hereby, Selenium nanoparticles (Se-NPs) as anti-victor malaria were fabricated for the first time through Penicillium corylophilum in presence of ascorbic acid as a reducing agent. Antibacterial versus pathogenic Gram +Ve and Gram −Ve bacteria, as well, in vitro cytotoxicity against

Abstract Cancer includes a range of diseases that arise as a result of the unregulated growth of malignant cells, which have the potential to invade or spread to other body parts. Nanoparticles and drug conjugate systems enable unique approaches for cancer treatment. The present study focused on anti-breast cancer activity of rutin-chitosan nanoconjugates in in vitro system. Rutin-chitosan nanoconjugates

Abstract Metal-organic structures are controllably prepared by tuning molecular size, supported substrates, and different kinds of metals. They are characterized by ultra-high vacuum low-temperature scanning tunnelling microscopy and Density functional theory calculations. The relatively larger size of all-trans-retinoic acid (ReA) compared to (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-enyl)penta-2

Abstract Magnetic nanocarriers has become popularised in the research field as well as in the biomedical application due to their unique exotic possession, and processability. The present study involves the synthesis of nanocarrier, Iron Oxide nanoparticle conjugated with silibinin (SLN-Fe2O3) using co-precipitation method and also to detect their efficacy against the colon cancer cell. The synthesized

Abstract The development of multifunctional nanomaterials can greatly improve therapeutic efficacy in treating disease. In this present study, we report a new class of drug delivery system to maximize the therapeutic potential in treating cardiovascular disease. Synaptic acid encapsulated selenium-mesoporous silica (SA-PSiO2-SeNDs-PEG) nanocomposite was synthesized via the conjugation of synaptic acid

Abstract The leaves of Psidium guajava (PG) and Justicia adhatoda (JA) are traditionally used in the Indian herbal medicine for the treatment of dengue. The current research work was aimed to evaluate the antiviral activity of the phytoniosomes (PN) loaded with the aqueous extracts of PG and JA (AGN) against dengue virus-2 strain (DEN-2). The AGN were prepared by ultrasonication method using tween

Abstract A new Mo/S/Cu cluster-based metal–organic framework, namely {[(MoS4Cu4)(CN)2(DPMF)2]·2MeCN}n (1), had been firstly synthesized by using a functional angular ligand 4,4′-((9H-fluoren-9-ylidene)methylene)dipyridine (DPMF). X-ray structural analysis reveals that 1 is constructed by saddle-shaped [MoS4Cu4]2+ clusters, DPMF and CN− bridges to exhibit an unusual 2D 8-connected network structure

Abstract In this work, we report the synthesis of a Cu (II) based metal–organic frameworks (HKUST-1) by mechanochemical method and metal-oxide–carbon nanocomposite (CuO@C) as thermolysis products. The prepared HKUST-1 and composite were characterized by elemental CHNS/O microanalysis, scanning electron microscopy equipped with energy dispersive X-ray spectroscopy (SEM–EDX), transmission electron microscopy

In the original publication of this article, co-author name was missed to include in the author group.

Abstract Bioengineered green approaches of metal nanomaterials plays an extensive role against current environmental affairs and clinical pathogens. In the current exploration, biomolecule loaded silver nanoparticles (AgNPs) were engineered by microwave irradiation mode using the leaf extracts of Ludwigia octovalvis and characterized by Ultraviolet–visible spectroscopy (UV), Fourier transform infrared

Abstract The synthesis of nanoparticles by biological routes may leads to the development of clean, non-toxic and environmentally acceptable green chemistry procedures. In this context, the present study was aimed to synthesize silver nanoparticles (AgNPs) using the leaf extract of Parthenium hysterophorus and to evaluate its antibacterial and anticancer activity. The synthesized AgNPs were characterized

Abstract Herein, eight new donor-π-acceptor organic dyes namely M1–M8 have been theoretically investigated for their potential in optoelectronic properties. The M1–M8 were designed through structural modification of π-conjugated bridge of reference reported molecule IC2. The designed molecules contain Indolo[3,2,1-jk]carbazole as core donor unit and end capped cyanoacrylic acid as acceptor unit. DFT

Abstract Cancer is one of the incurable diseases in the world. Hence, we have effectively synthesized the PEGlyated carbon nanodots loaded cisplatin PEG-CDs@Pt(IV) for targeted therapy of lung cancer therapy. The PEG-CDs@Pt(IV) confirmed by the electroscopic and spectroscopic methods (TEM, DLS, IR and UV–Vis). The In vitro cytotoxicity of the nanoparticles examined two lung cancers (A549 and HEL-299

Abstract A novel [Ni4(µ3-O)4] twisted cubane complex, Ni4Cl2(NN)2(ONN)2(NNO)2(H2O)2·2THF, was prepared from a crude mixture of three bidentate ligands. A mixture of ethyl 1-(hydroxymethyl)-3-methyl-1H-pyrazole-5-carboxylate (HONN) and ethyl 1-(hydroxyl-methyl)-5-methyl-1H-pyrazole-3-carboxylate (NNOH) were added to ethyl 3-methyl-1H-pyrazole-5-carboxylate (NNH) then mixed to NiCl2·6H2O solution under

Abstract Ni doped CuO Nps (Ni0.1CuO-GA) grown in gum acacia (GA) medium behaved as an efficient antibacterial material. The antibacterial activity of Ni0.1CuO-GA was much higher than the control antibiotic (Amplicillin) and simple Ni doped CuO Nps. Different concentrations of GA were used (as the growth medium) to tune the material’s bioactivity. Among the synthesized Ni0.1CuO-GA samples (G1–G4), G3

Abstract The new coordination polymer of {Mn2Cl4(L1)2}n (1, 1′ and 1′′ for different synthesis conditions) [L1 = 1,3,5-tris(4′-pyridyloxadiazole)-2,4,6-triethylbenzene] has been synthesized and characterized by single crystal X-ray diffraction, elemental analysis, infrared spectroscopy and powder X-ray diffraction. As revealed by the single crystal X-ray diffraction, there exist two kinds of L1 ligands

Abstract In recent years, attributed to their excellent anionic structure diversity, halogenobismuthate(III) materials have been a popular research direction. Apart from their interesting structural motifs, such hybrids often demonstrate potentially valuable properties such as luminescence and optoelectronics. Herein, we report the study of the first chlorobismuthate(III) hybrid compound involving

The original version of the article unfortunately contained translation errors throughout the text. Hence the corrected Obituary is published in this erratum.

A new Ho(III) cluster-based 3D coordination polymer with the formula {Ho2(H2O)2(DMF)2(ATPA)3}n (H2ATPA = 2-Aminoterephthalic acid, DMF = N,N-dimethylformamide), 1, has been successfully synthesized via the hydrothermal method and characterized by elemental analysis, FT-IR, UV, single crystal and powder X-ray diffraction and photoluminescence measurements. Each Holmium atom has a distorted bicapped

Pt-based cluster have received much attention for their catalytic applications, while its stability property and phase diagram remain unclear. In this work, the structural, thermal and phase stability of Pt–Cu nanoclusters, with various atomic arrangement, morphologies and sizes, are studied by both atomistic simulations and theoretical model. Pt atoms tend to distribute around the surface and Cu atoms

The ground state configurations of phosphorus clusters, Pn (n = 20–36), were investigated by using the comprehensive genetic algorithm combined with the first-principles calculation method. The medium sized phosphorus structures are assembled with small subunits P1, P4, P6, P7, P8, and P10, which are jointed by a P2 dimer. These phosphorus clusters can be divided into three groups by the subunit number

Based on the idea of “bottom-up” method, a series of one dimensional (1D) nanowires (NWs) assembled by V1@Si12 clusters were designed, and their structures, stabilities, magnetic and electronic properties were examined by means of density functional theory computations. We found that the 1D V1@Si12 NW connected through two inter-cluster Si–Si bonds along the radial direction of the Si12 drum exhibits

Recently, nano-scaled chirality has attained significant attraction from various research areas depending on its fundamental significance in the matter of living and nature. In this work, we designed and fabricated d-/l-Pe-Au nanoparticles (Chiral Penicillamine-modified Gold NPs), system for the treatment of Alzheimer’s disease. RTCA (real-time cell analysis) assay was performed using rat PC12 (Pheochromocytoma)

Owing to its effectiveness and security, photothermal therapy (PTT) has been recently established to be a promising cancer therapy after biological therapy, chemotherapy, radiotherapy and surgery. In this study, neogambogic acid reduced graphene oxide (NRGO) was prepared using a green and simple process. Which implies graphene oxide is reduced in situ and stabilized using neogambogic acid, a rich,

Stoichiometric (Li2O2)n clusters (n = 1–6) were systematically studied by density functional theory calculations with hybrid B3LYP functional. The most stable structures of these clusters are triplet except for the Li2O2 monomer. In the Li2O2 monomer, the closed shell singlet is strongly favored. There are superoxide-like characteristics in terms of bond lengths and spin in the stoichiometric peroxide