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In the recent decades, polymers are widely used as biomaterials due to their favourable properties such as good biocompatibility, easy design and preparation, structural varieties and interesting bio-mimetic character. The use of biodegradable polymeric nanoparticles (NPs) for controlled drug delivery has shown significant therapeutic potential. Concurrently, targeted delivery technologies are becoming increasingly important as a scientific area of investigation. The current review entails an in-depth discussion of biodegradable polymeric nanoparticles with respect to types, formulation aspects as well as site-specific drug targeting using various ligands modifying the surface of polymeric nanoparticles with special insights to the field of oncology. Ultimately the goal of polymeric nanoparticle drug delivery is the emergence of a nano-fabricated therapeutic drug release device with the capacity to enough hold and release of various active agents on demand.

The present computational work deals with the Quinacridone green dopant theoretical organic light emitting diode molecule has been carried out with density functional theory by using Gaussian09 package. All the quantum chemical calculations have been performed with HF, B3LYP and B3PW91 functional methods. The structural parameter, bond topological analysis and the corresponding electrostatic and transport properties of the OLED molecule has been calculated. The laplacian of electron density and bond ellipticity of molecule have been studied for various optimized methods. The atomic charges of the molecule for different optimized methods has been analysed with AIM, MPA and NPA charges. The HLG of the molecule are calculated from different optimized basis sets. The HF method value is 8.49 eV. The B3LYP and B3PW91 methods energy values are 3.13 eV and 3.12 eV respectively. These values are most equal to the energy gap obtained from density of states (DOS) spectrum. Hence, the ESP shows that expend of O-atoms and the charge accumulated through Quinacridone OLED molecule. The grateful Quinacridone green dopant derivative molecule is high quantum efficiency, longer lifetime and very useful to industrial organic pigment of these molecules.

The rapid development of smart electronics devices has stimulated intensive research on flexible supercapacitors with high mechanical tolerance and energy density. Up to date, most of the asymmetric devices are fabricated using carbon-based materials as negative electrode materials. However, the lower capacitance of carbon-based materials limited its applicability widely. Also, the device unavoidably carries unnecessary mass and volume, leads to poor contact and performance to repeated bending of devices, and occupies more space in the electronics devices. Herein, we prepared flexible, light-weight, and thin graphite paper current collectors to fabricate flexible supercapacitors. Further, the titanium oxynitride (TiOxNy) coatings were deposited by DC magnetron sputtering over a flexible and light-weight graphite substrate as a potential negative electrode. The presence of nitrogen content in transition metal oxynitrides adds wettability to the material; hence more electrolyte ions get adsorps onto the surface of the electrode owing to their hydrophilic nature. The resultant TiOxNy/graphite electrode exhibited a high areal capacitance of 62 mF cm−2 and also showed 100% capacitance retention even after 1500 GCD cycles. The results of a series of tests indicated that the flexible electrode has better capacitive performance, suggesting that as-prepared film is a favorable candidate for light-weight and flexible supercapacitors. published

Propyl para-hydroxybenzoate (PHB) known as Propylparaben is an organic family that single crystal is grown by solvent evaporation process with a solvent like methanol. The value of unit cell geometry and the crystalline system with space group nature are estimated from the single-crystal XRD study. From the optical spectra, the lower absorption wavelength edge is measured using the visible optical spectrum of range 200–1200 nm. From the absorption edge value, different optical parameters such as band gap, extinction coefficient with absorption, optical and electrical conductivity, Urbach energy, and susceptibility values are measured. Also, the grown PHB crystals’ different dispersion parameters and strength of oscillator are also evaluated by using Wemple Di-Domenico single oscillator method. Third-order nonlinear parameters such as refractive index, nonlinear absorption coefficient, and nonlinear susceptibility are evaluated as 5.99 × 10−9cm2/W, 3.41 × 10−4 cm/W, and 5.76 × 10−6 esu by using the z-scan method. The microhardness analysis and different mechanical properties such as elastic stiffness constant, yield strength, fracture toughness, and Brittleness index are also estimated. The basic important solid-state properties such as the energy of plasma, Penn, and Fermi gap and the value of molecular electronic polarizability are measured and compared from various methods as the coupled dipole method, Clausius–Mossotti relation, and Lorentz equation. The intermolecular interaction of the PHB molecule is confirmed by the Hirshfeld surface study, and their percentage is evaluated by using a fingerprint plot.

The effect of inhibition of temozolomide, an alkylating agent widely used in cancer treatments, with carbonic anhydrase XIII protein was investigated using docking studies. The stability of temozolomide in the protein environment was assessed and analyzed by molecular dynamics simulation. The topological and charge density variations of temozolomide were studied in detail to perceive the primary insight of the pharmaceutical actions.

The oxygen reduction reaction of cobalt polymeric phthalocyanine nanosheets (Co-PyPc NSs) is investigated systematically without pyrolysis route. Herein, we synthesized well-organized cobalt poly-phthalocyanine (Co-PyPc) electrocatalyst with extremely active surface area and more wide-open catalytic active sites through two-dimensional assemblies. The crystal arrangement and surface and chemical environment of the catalysts were perceived by X-ray diffraction (XRD), Raman, FTIR, transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). The electrocatalytic activity of Co-PyPc NSs was ascertained using a rotating disk electrode (RDE) method in O2-saturated 0.1 M KOH solution. The Co-PyPc NS reveals ample improved onset potential (E = 0.974 V) and limiting current density (I = 4.61 mA cm−2) than the commercial 20% Pt/C electrocatalyst. Preferably, the four-electron transfer pathway was acquired from the ORR activity of Co-PyPc NSs. The verdicts of this work which empower the novel porous 2D Co-PyPc NSs has been sensibly premeditated for tremendous ORR catalyst and also provides a propitious electrocatalyst for the development of Zn-air batteries and other applications.

This work illustrates the significance of kinetic parameters of nucleation and thermal decomposition for Pyridine-2-carboxylic acid crystals. In the interest of maximizing the growth condition for the production of single crystals, nucleation parameters such as interfacial energy (σ), volume free energy (ΔGv ), critical energy barrier for nucleation (ΔG *), radius of the critical nucleus (r*) and nucleation rate (J) were determined from the classical nucleation theory of solubility-enthalpy relation. The optimized geometry of the compound was computed from the DFT-B3LYP gradient calculations employing 6-31G(d,p) basis set and its vibrational frequencies were evaluated. Based on the vibrational analysis, the thermodynamic parameters were obtained and the correlative equations between these thermodynamic properties and variation in temperatures were also reported.

The crystal structure of procarbazine molecule was predicted using first principles of quantum mechanics. The gas phase optimization was carried out by density functional theory and the resulted geometric coordinates were utilized for the search of hypothetical packings which reveals the possible stable conformers under a repulsion alone potential field with minimum cell volume. The thermodynamically favor structure was resulted from the lattice energy minimization of these hypothetical structures from the using the repulsion-dispersion potential field. The stability of global minimum structure was confirmed from the hydrogen bond interactions and second derivative properties.

The semi-organic nonlinear optical materials, L-histidinium trichloroacetate (LHTCA) single crystals are prepared by using solvent evaporation method. The prepared LHTCA crystal structures were analysed by X-ray examination. The UV–visible optical transparency of the grown crystal was accessed in the range of 200–1200 nm and it shows the LHTCA has high optical transparency in the UV region. From the Kurtz and Perry powder SHG method shows the NLO assets of the crystal, also laser damage threshold studies are analysed, and the grown crystals show the suitability for NLO applications. The quantum chemical computations have been carried out through DFT. It recognizes the geometrical and electronic structural properties, such as FMO, MEP and hyperpolarizability of the crystal and it suggests various intermolecular interactions especially hydrogen bonding. The various functional groups were analysed using FTIR and Raman spectra and the vibrational frequencies from experimental and theoretical values were evaluated. From the above analyses, the solution grown LHTCA crystal is suitable for NLO applications.

Organic single crystals of 2-picolinictrichloroacetate (PTCA) have been successfully grown by slow evaporation technique. The structural and optical characterization of the PTCA is analysed experimentally by Fourier transform infrared and UV–visible spectroscopic technique and theoretical studies, by density functional theory method. The charge transfer interactions leading to nonlinear properties taking place in the molecule have been studied by highest energy occupied molecular orbital and lowest energy unoccupied molecular orbital analysis and natural bond orbital analysis. Open-aperture Z-scan results on evaluating the nonlinear optical properties experimentally, confirm these materials as good optical limiters. In addition, the PTCA exhibits a blue luminescence emission which shows that it is a potential material for OLED device applications.

International audience; Highlights-31 Crystal packings of aminosalicylic acid were predicted-Predicted structure with lowest energy is close to real structure-Electrostatic properties and molecular interactions were compared Abstract The crystal structure prediction of the possible stable packings of pharmaceutical drug 4-amino-2-hydroxybenzoic acid was initiated through ab initio methods. The lattice energy values of the hypothetical conformers of the molecule generated for the global search were minimized, employing the associated distributed multipolar electron density. The crystal packing with minimum global energy corresponds to the experimental crystal. The conformer generated from the valid minimization was subjected to Quantum Theory of Atoms In Molecules (QTAIM) analysis in order to improve insight on the chemical properties of the crystal on which the pharmaceutical activity depends. The electron density and the Laplacian of the electron density were analyzed in detail for the non-covalent interactions in the crystal. While the dimer formed by the COOH/COOH homo-synthon has the strongest energy and is mostly electrostatic, other dimers formed in the crystal are mostly stabilized by dispersive forces. The complementarity of

The organic third-order nonlinear optical material of Butyl para-hydroxybenzoate (BHB) crystal is grown by the solvent evaporative method. The structure and unit cell parameters of BHB crystal are analyzed by the single-crystal XRD. The transmittance and absorption spectra of BHB crystal are assessed by UV–vis. spectrometer with the wavelength range of 200 to 1200 nm. Using the optical assessment the different optical constant values like extinction and absorption coefficient, optical energy bandgap and refractive index were estimated. The laser induced damage threshold nature is evaluated. The third-order nonlinear optical properties like absorption coefficient, third-order susceptibility and refractive index value are evaluated using the z-scan technique. From density functional theory, first-order hyperpolarizability, Mulliken atomic charge population, bonding interactions among the orbits were examined. The intermolecular bonding interactions of BHB crystal were quantitatively examined by using the Hirshfeld surface and 2D fingerprint analysis. Also, the various vibtational analyses were obtained and discussed.

CBD grown CdS thin films were implanted using 45 keV N5+ ions of different fluences from 1 × 1015 to 5 × 1016 ions/cm2 by electron cyclotron resonance (ECR) ion source. Structural properties of pristine and ion beam implanted films were studied by glancing angle X-ray diffraction (GAXRD) and it becomes a hexagonal structure of polycrystalline thin films. High resolution scanning electron microscopy (HRSEM) studies shows that the pristine sample forms agglomerated particles of CdS. After ion implantation of higher fluence 5 × 1016 ions/cm2, numerous defects created spikes on the surface of the film. The spike formation explained with the help of nuclear elastic collisions. The optical band gap energy of N5+ ion implanted thin films was reduced with increases of ion fluences. This is probably due to lattice disorder produced band-tailing and/or creation of impurity states. The red, yellow, green and band edge emissions were studied in correspondence with photoluminescence spectrum.

l-cystine hydrobromide (LCHBr) is a novel nonlinear optical material which has been synthesized and grown. The low-temperature solution growth technique was employed to grow the single crystal of LCHBr. The structure of the grown crystals was characterized by single-crystal XRD. The different functional groups of the grown LCHBr crystal are studied using FTIR spectroscopy. The transparent nature of the grown crystal was analysed by UV–Vis–NIR study. The mechanical strength of the grown crystal was analysed using microhardness study. The optical second harmonic generation conversion efficiency of the LCHBr crystal was studied using Nd:YAG laser. The laser damage threshold value of this grown crystal has been evaluated.

Ethyl substituted para-hydroxybenzoate known as ethyl para-hydroxybenzoate (EHB) organic single crystal is grown by solvent controlled slow evaporation system with methanol as a solvent. The grown EHB crystal unit cell geometry is investigated using a single crystal XRD system. The Plasma, Fermi and Penn energy analyses also the molecular electronic polarizabilities are evaluated by different methods such as Clausius-Mossotti, coupled dipole method and Lorentz relations. The optical absorption and transmittance spectrum are assessed by UV–visible spectrum. The different optical constants as wavelength cut-off range, optical energy gap, extinction and absorption coefficient, refractive index, the position of conduction and valance band, optical electronegativity, nonlinear absorption coefficient, etc are calculated. The dielectric nature and molecular orbital analysis are evaluated. From the z-scan analysis, third-order nonlinear optical assets are estimated.

PbS and Cd-doped PbS nanocrystalline thin films prepared by the chemical bath deposition technique was deposited onto glass substrates at 80 °C. The aqueous solution containing Cd2+ and Pb2+ precursors was used to obtain good quality film deposits at optimized preparative parameters. The characterization of these films was performed using X-ray diffraction, optical absorption, photoluminescence properties, scanning electron microscopy and energy dispersive X-ray analyses to explore the properties of the PbS and Cd-doped PbS films. The prepared films were adherent to the substrate and well crystallized according to the cubic structure, which displayed a preferred orientation. According to the X-ray diffraction analysis, the crystallite size of the films decreased from 74 nm to 64 nm with increasing Cd doping. The optical properties were determined from ultraviolet-visible spectroscopy measurements in the absorbance energy range from 300â1200 nm. The UV-visible analysis shows that the band gap value of the PbS thin films increased from 2.12 eV to 2.65 eV by doping with Cd. Morphological analysis showed that the shape of the grains over the substrate surface was changed from a regular random orientation to an irregular shape with Cd doping. The energy dispersive X-ray analysis showed that the film contains Cd, Pb and S elements without any other impurities. Keywords: Thin films, Chemical synthesis, X-ray diffraction, Optical properties

The organic Methyl para-hydroxybenzoate (MHB) crystals were grown from controlled solvent evaporative technique using acetone as a solvent. By using single crystal XRD analysis the geometry of the unit cell value is calculated. The essential solid state parameters as specifically valence electron plasma energy, Fermi and Penn energy gap and molecular electronic polarizability of MHB crystals be calculated and compared by various techniques like Clausius–Mossotti, couple dipole and Lorentz relation. The optical nature of the grown crystal is evaluated by using the UV–vis optical transmittance spectrum of 200−1200 nm. The lower wavelength absorption range and various optical constant for instance, energy band gap, absorption and extinction coefficient and electric polarizability and susceptibility values are evaluated. Using the Kurtz-Perry powder method the second order efficiency and phase matching condition of MHB crystalline is evaluated. The hardness permanence and various mechanical parameters are evaluated.

The novel semi-organic single crystals of l -histidine l -aspartate monohydrate (LHLAM) are grown by the solvent evaporating method. The grown LHLAM crystal systems have been analyzed by XRD and it shows that the monoclinic system with corresponding lattice parameter is identified. From the FTIR and FTRAMAN analyses shows the existence of a variety of characteristic functional groups are present in LHLAM crystal. The UV-transmittance spectrum illustrates that the optical nature of the grown LHLAM crystals. The powder second harmonic generation efficiency and the laser-induced surface damage value of the grown LHLAM crystal were studied. In addition to that, by using DFT studies (B3LYP/6-31G++(d,p)) to compute the electronic properties of LHLAM crystal such as polarizability, hyperpolarizability, molecular orbital and dipole moments.

Organic single crystals of Benzilic Acid (BA) were grown by slow solvent evaporating method by using acetone as solvent. The unit cell parameter values and the crystal system are recognized by using single crystal XRD technique. The optical assessment of BA molecules is observed by with UV-Vis spectral analysis as the ultraviolet range between 200 and 400 nm and the visible region between 400 and 800 nm. The nonlinear optical (NLO) properties such as second harmonic efficiency nature of BA crystal were analyzed using Nd:YAG laser. The laser-induced damage threshold assessment of BA crystal is measured as 2.76 GW/cm2. From the Density Functional Theory (DFT), the molecular structural feature and vibrational frequencies were defined by using the Gaussian system along with comparisons of experimental frequencies. Using the DFT method, the derived vibrational frequency values showed an admirable accord with experimental frequencies. The charge interactions within the BA molecules are confirmed by HOMO and LUMO energy value. The first-order molecular hyperpolarizabilities, dipole moment, polarizability and Mulliken charge analysis of the BA molecule are also evaluated.

The present investigation of structural, charge density and electrical characteristics of Au and thiol substituted poly tetrahydrothiophene molecular wire by using quantum chemical calculations has been carried out with density functional theory (DFT). The various applied electric field (0.00 – 0.26 VÅ-1 ) altered the geometrical parameters and the corresponding electrostatic and transport properties of the molecule has been analyzed. Interstingly, the applied electric field is increased from 0 eV, the Au−S bond distance at the right terminal is faintly longer than the left end; this variation is resulted from the gold atom at the left end which practices stronger electric field when compared with at the right end of TET molecule. The variations in the atomic charges (MPA, NPA) of the molecule for the various applied electric fields have been compared. The HOMO-LUMO gap of the molecule for zero bias is 1.96eV, as the field increases this gap decrease to 1.31 eV. The ESP shows the potential difference between charges accumulated of the molecule for various applied electric field. The applied electric field polarizes the TET molecule; as a result dipole moment of the molecule rises from 2.47 to 15.33 D.

Transdermal drug delivery system was first introduced more than 30 years ago. The technology generated tremendous excitement and interest amongst major pharmaceutical companies in the 1980s and 90s. By the mid to late 1990s, the trend of transdermal drug delivery system merged into larger organizations. Ethosomes are noninvasive delivery carriers that enable drugs to reach the deep skin layers and the systemic circulation. Although ethosomal systems are conceptually sophisticated, they are characterized by simplicity in their preparation, safety and efficacy a combination that can highly expand their application. Ethosomes are soft, malleable vesicles tailored for enhanced delivery of active agents. This article reviews various aspect of ethosomes including their preparation, characterization, potential advantages and their applications in drug delivery. Because of their unique structure, ethosomes are able to encapsulate and deliver through the skin highly lipophilic molecules such as cannabinoids, testosterone, and minoxidil, as well as cationic drugs such as propranolol, trihexyphenidil, Cyclosporine A, insulin, salbutamol etc. Ethosomes have become an area of research interest, because of its enhanced skin permeation, improved drug delivery, increased drug entrapment efficiency. Ethosomes including their mechanism of penetration, preparation, advantages, composition, characterization, application.

Semiorganic nonlinear optical material of dichloro(beta-alanine)cadmium(II) (DCBAC) have been synthesized and single crystals were grown by solvent evaporation method at room temperature. The lattice parameters of the grown crystals are determined by single crystal XRD. The modes of vibration of different molecular groups present in the sample were identified by the FTIR spectral analysis. Thermal stability of the crystal was investigated using thermo gravimetric analysis (TGA) and differential thermal analysis (DTA). The dielectric constants of the crystal were studied as a function of frequency and the results are discussed. The grown crystals are subjected to microhardness studies and the variation of the microhardness with the applied load is studied. The optical transmission spectra and second harmonic generation (SHG) were investigated to study its linear and nonlinear optical properties. The nonlinear optical (NLO) property of the crystal was confirmed by powder second harmonic generation (SHG) test. SHG efficiency is comparable to that of KDP.

Lean Six Sigma is very effective when implemented as an integrated approach rather than implementing Six Sigma or lean separately. For this reason, the contemporary enterprises are taking steps to evolve as Lean Six Sigma enterprises for waste elimination and quality improvement. It has become essential for all the enterprises to obtain ISO 9001:2008 certification to sustain their growth in the open market. Under this scenario, it is more advantageous to implement Lean Six Sigma through ISO 9001:2008 standard based Quality Management System. With the aid of a recently developed model L6QMS-2008 for transforming enterprise into Lean Six Sigma enterprise through ISO 9001 standard based Quality Management System, this research paper draws comparison between two enterprises that have taken efforts to apply the L6QMS-2008 model.

Single crystals of L-methionine L-methioninium perchlorate monohydrate (LMMPC) have been achieved from the aqueous solution by slow evaporation technique. The structure of LMMPC has been determined by single crystal X-ray diffraction method. Fourier transform infrared and Raman spectroscopic studies have been also executed for the identification of different vibrational assignments present in the compound. The molecular geometry and vibrational frequencies were computed using the B3LYP with 6-31G basis set. The electric dipole moment and first hyperpolarizability values of the molecule were determined using DFT calculation. The HOMO-LUMO energies have been calculated which suggests that the possibility of charge transfer to occur within the molecule. Mulliken population investigation on atomic charges was also computed. The optical properties were characterized by Ultra Violet transmittance and absorption studies. The optical nonlinearities of the compound have been investigated by the Kurtz and Perry powder technique.

In recent years, the ISO 9001 standard based Quality Management System (QMS) has been widely implemented in the textile industry. After the quality revolution, the textiles and clothing industry has also started implementing the modern manufacturing paradigms like Lean, Six Sigma, Total Quality Management, etc. in a phased manner. In the globalised scenario, the Lean Six Sigma paradigm that facilitates achieving waste elimination and a quality level of 3.4 defects per million opportunities have wider scope in all organizations. Though a theoretically integrated model of Lean Six Sigma and ISO 9001:2008 standard based QMS, L6QMS-2008 has been reported recently, practical case studies are seldom available. This research paper reports the case study of implementing this L6QMS-2008 model in a textile mill and thereby achieving annual savings of 2 million INR.

Structural and spectroscopic dependence of Sm 3+ ions in B 2 O 3 –TeO 2 –ZnO–Li 2 O glasses were studied and reported. The presence of asymmetric stretching vibration of B–O bonds in trigonal BO 3 units, Te–O bond in TeO 3 (tbp) and TeO 4 (tp) units and the hydroxyl groups in the prepared glasses were explored through the FTIR spectral studies. The bonding parameters ( β and δ ) were calculated from the absorption spectral measurements. The Judd–Ofelt intensity parameters (Ω λ , λ = 2, 4, and 6) have been derived from the absorption spectra and are used to predict the radiative parameters for the excited levels 4 G 5/2 → 6 H 5/2 , 4 G 5/2 → 6 H 7/2 and 4 G 5/2 → 6 H 9/2 of the Sm 3+ ions. The lifetime spectra corresponding to the 4 G 5/2 level of the Sm 3+ ion is found to be single exponential at lower concentration whereas it becomes non-exponential at higher concentration which is due to the energy transfer taking place among the neighboring Sm 3+ ions.