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Microgrid tends to be the cluster of some of the renewable energy sources. The most important research area in the power distribution system side is the improvement in the quality of power delivered to the end users. This paper focuses on enhancing the power quality of the microgrid system; shunt active power filters (SAPF) is employed at the distribution side and to design an appropriate controller that achieves a better compensation for the considered SAPF. It is to be noted that the compensation methodology is dependent on the regulation process of the DC-link voltage. Traditionally, this regulation process is carried out employing a closed loop proportional-integral controller. In this paper, a hybrid biogeography-based optimisation – particle swarm optimization-based extreme learning machine neural network model is proposed to design the compensation for the SAPF and to mitigate the harmonics so that effective power gets delivered through the grid.

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV–Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6–311++G(d,p) basis set. The molecular geometry optimization, vibrational frequencies, chemical shifts and solvent effect on electronic properties were reported. The intermolecular interactions have been studied by Hirshfeld surface analysis. There is good agreement was found between calculated and observed values, thereby to confirm the molecular structure of modafinil.

Mead is a traditional drink which results from the alcoholic fermentation of diluted honey carried out by yeast (Saccharomyces cerevisiae KF233529). The present investigation was carried out for the optimization of fermentation parameters for maximizing the yield of ethanol. Response Surface Methodology (RSM) based central composite design was employed to obtain best combination of temperature, fermentation time and total soluble solids (TSS). The optimum conditions for ethanol yield were temperature 28°C, TSS 15°Brix and 6 days after fermentation. The model showed that the value of R2 (0.9998) was high and p- value of interaction of variance was

The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000–400 and 4,000–100 cm−1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken’s net charges have also been calculated. Ultraviolet–visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

The solid phase FTIR and FT-Raman spectra of Losartan have been recorded in the region 400–4000 cm−1. The spectra were interpreted in terms of fundamental modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by Quantum chemical methods. The vibrational frequencies yield good agreement between observed and calculated values. The infrared and Raman spectra were also predicted from the calculated intensities. (1)H and (13)C NMR spectra were recorded and resonance chemical shifts of the molecule were calculated. UV–Visible spectrum of the compound was recorded in the region 200–600 nm and the electronic properties HOMO and LUMO energies calculated by TD-HF approach. NBO atomic charges of the molecules and second order perturbation theory analysis of Fock matrix also calculated and interpreted. The geometrical parameters, energies, harmonic vibrational frequencies, IR intensities, Raman intensities, and absorption wavelengths were compared with experimental and theoretical data of the molecule.

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

In the face of Scheduling, the tasks are scheduled by using Different scheduling Algorithms. Each Scheduling Algorithm has own particularity and complexity during Scheduling. In order to get the minimum time for the execution of the task the Scheduling algorithm must be good, once the performance of the scheduling algorithm is good then automatically the result obtained by that particular algorithm will be considered , there are huge number of task that are scheduled under cloud computing in order to get the minimum time and the maximum through put the Scheduling algorithm plays an important factor Here the algorithm which used for Scheduling the task is artificial bee colony algorithm this scheduling process is done under the cloud computing environment. In this Paper we are considering the time as the main QoS factor, minimum total task finishing time, mean task finishing time and load balancing time is obtained by using this Cloud simulation environment

The Fourier transform infrared (FT-IR) and FT-Raman spectra of 2-acetoxybenzoic acid (2ABA), a painkiller agent were recorded in the region 4000–450 cm−1 and 5000–50 cm−1 respectively. Hartree Fock (HF) and Density functional theory (DFT) methods have been used to determine its optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands of the title molecule. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations were done at HF and DFT/B3LYP level with 6-311++G(d,p) basis set. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) analysis. The Mulliken charges, UV–Visible spectral analysis and HOMO–LUMO energy gap have been calculated and reported. The B3LYP method of calculated parameters is a good complement with the experimental findings. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated and discussed. The electrostatic potential (ESP) contour surface and molecular electrostatic potential (MESP) of the molecule were constructed.

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

The FTIR and FT-Raman spectra of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol have been recorded in the region 4000–400 cm −1 and 4000–100 cm −1 respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental vibrational modes of the compound were carried out. The optimized molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering were calculated by HF and density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee–Yang–Parr) quantum chemical method with 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) basis sets. The theoretical and optimized geometric parameters and vibrational frequencies have been found in good agreement with the corresponding experimental data and results in the literature. Ultraviolet–visible spectrum of the title molecule was recorded and has been calculated using TD-DFT method. The first-order hyperpolarizability ( β o ) and other related properties ( μ , α o ) of the compound are calculated using DFT method on a finite field approach. The most stable geometry of the compound under investigation has been determined from the potential energy scan. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). Besides, molecular electrostatic potential (MESP), HOMO and LUMO analysis, Mulliken population analysis and several other thermodynamic properties were performed by HF and DFT method.

The potential organic nonlinear optical single crystal of 2,3-dimethoxy-10-oxostrychnidinium hydrogen oxalate dihydrate has been grown by slow evaporation solution growth technique (SEST) using ethanol–water solution at room temperature. The powder X-ray diffraction study reveals that the crystal belongs to orthorhombic system with non-centrosymmetric space group P2 1 2 1 2 1 and the cell parameters are a = 7.61 A, b = 10.73 A, c = 29.49 A, V = 2410.75 A 3 . The functional groups of the synthesized compound have been identified by FT-Raman and FTIR analyses. Photoluminescence spectroscopy study is determined to explore its efficacy towards device fabrications. Birefringence measurement has been carried out in order to analyze the optical homogeneity of the grown crystal. The optical constants such as reflectance ( R ) and extinction coefficient ( K ) have been determined from the transmittance data. The relative second harmonic efficiency of the compound is found to be 4 times greater than that of KDP. DTA-DSC measurements indicate that the crystal is thermally stable up to 174 °C.

The thermal decomposition kinetics of melaminium bis(trichloroacetate) dihydrate (MTCA) has been studied by thermogravimetry and derivative thermogravimetry techniques using non-isothermal experiments at three different heating rates 10, 15, and 20 ◦C min−1. Non-isothermal studies of MTCA revealed that the decomposition occurs in three stages involving dehydration and decomposition. The apparent activation energy (Ea) and the pre-exponential factor (lnA) of each stage of thermal decomposition at various linear heating rates are calculated using Flynn Wall, Friedman, Kissinger, and Kim Park method. A signi cant variation of e ective activation energy (Ea) with conversion (α) indicates that the process is kinetically complex. The linear relationship between the A and Ea values is well established (compensation e ect). Isothermal kinetics of thermal decomposition of MTCA was found to obey Avrami Erofeev's (A4) and power law (P3) equations. In addition to the above, mechanical properties have been estimated by Vicker's microhardness test for the grown crystal.

Enzymatic production of fructooligosaccharides (FOS) from sucrose using β-D fructosyltransferase is commonly employed in commercial scale. FOS are low calorie sweetners with prebiotic property widely used as functional food material. In the present study, a strain of Lactobacillus plantarum (LABF 16) was found to produce bioactive oligosugars such as kestose and nystose exhibiting fructosyltransferase (FTase) enzyme activity. Further maximization of FTase production by the particular isolate was also attempted. The fermentation parameters viz., pH, temperature and sucrose concentration, which was found to influence the fructosyltransferase yield, were optimized by response surface methodology. The optimized conditions for the FTase production were pH 6.33, temperature of 32°C, sucrose concentration of 20.74 g/l, which resulted in an enzymatic activity of 129.62 U/ml/min. Key words: Fructooligosaccharides, Lactobacillus, response surface methodology.

Single crystals of melaminium bis (hydrogen oxalate) (MOX) were grown by slow evaporation method. X-ray powder diffraction analysis indicates that MOX crystallizes in monoclinic system (space group C2/c) and the calculated lattice constants are a = 20.075 ± 0.123 Ǻ, b = 8.477 ± 0.045 Ǻ, c = 6.983 ± 0.015, α = γ 90° and β = 102.6 ± 0.33°. Thermal analysis confirms that MOX is thermally stable up to 250 °C. A detailed interpretation of the FT-IR, FT-Raman and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of PM6, HF and DFT/B3LYP methods. The potential energy curve shows that MOX molecule has two stable structures and the computational results diagnose that Rot I is the most stable conformer. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent DFT (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.

This article focuses on optimal design and operation of AZEP (advanced zero emissions power) cycles, both zero and partial emissions. The first-law efficiency is maximized as a function of CO2 emissions with fixed ITM (ion transport membrane) size and consequently, variable power output. A two-step heuristic global optimization of the power cycle is performed. In the first step, the top cycle is optimized. In the next step, the bottoming cycle is optimized for fixed conditions of the top cycle. This procedure is repeated with different initial guesses for the optimization variables of the top cycle to obtain a near-global optimum. The optimization results in a significant increase in the efficiencies of AZEP100 and partial emissions cycles. This increase in efficiency is important with respect to viability of the partial emissions cycle compared to alternative power cycles. This viability is determined herein using a linear combination metric, which combines efficiency and CO2 emissions. Optimization and simulations have shown that reducing the maximum membrane temperature results in an increase in the efficiency till membrane temperature reaches 850 °C, after which the efficiency starts decreasing. However, reduced temperature results in dramatic drop in net power output of the power plant.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO–LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been recorded in the region 4000–400 and 4000–100 cm−1 respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies were scaled and have been compared with experimental by obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method employed to study its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) were also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

The FT-Raman and FT-IR spectra for melamine have been recorded in the region 4000-100cm(-1) and 4000-400cm(-1), respectively compared with the harmonic vibrational frequencies calculated using density functional theory method (B3LYP) by employing 6-31G(d,p) and 6-311++G(d,p) basis set with appropriate scaling factors. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values. The experimental geometrical parameters prove satisfactory concurrence with the theoretical prediction from DFT. The scaled vibrational frequencies seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms have been constructed and compared with the experimental FT-Raman and FT-IR spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs in the molecule. The first order hyperpolarizability βtotal of this molecular system and related properties (α, β, μ and Δα) are calculated using DFT/B3LYP/6-31G(d,p) and 6-311++G(d,p) basis set based on the finite-field approach. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Thermodynamic properties like entropy, heat capacity and zero-point energy have been calculated for the molecule.

In the present study, we made an attempt to calculate the energy gap, molecular dipole moment and first hyperpolarizability of 2-nitroaniline (2NA) and 4-methoxy-2-nitroaniline (4M2N) with a basis set 6-31G (d, p) function has been employed at density functional theory (DFT) methods. Geometry optimizations was carried out with DFT-B3LYP/6-31G (d, p), the results have revealed that intramolecular hydrogen bonding present in both the molecular system. We analyzed the energy gap, molecular dipole moment and hyperpolarizability changes due to substitution effect of the methoxy group in 2NA molecule. It is confirmed that strong electron acceptor and donor groups in a material yield higher NLO response.

The Fourier transform infrared and FT-Raman spectra of ciprofloxacin have been recorded in region 4,000–400 and 4,000–100 cm−1, respectively. A complete assignment and analysis of fundamental vibrational modes of the molecule have been carried out. The observed fundamental modes have been compared with harmonic vibrational frequencies computed using density functional theory calculations by employing B3LYP functional at 6-31 G (d, p) level. The most stable geometry of compound under investigation has been determined from potential energy scan. The first-order hyperpolarizability (β o ) and other related properties (μ, α o ) of ciprofloxacin have been calculated using this theory on a finite field approach. UV–vis spectrum of the compound has been recorded and electronic properties, such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been calculated with B3LYP/6-31 G (d, p) level. These calculated energies show that charge transfer occurs within molecule. The other molecular properties like molecular electrostatic potential, Mulliken population analysis and thermodynamic properties of title compound have also been calculated.

The FT-IR (4000–400 cm −1 ) and FT-Raman spectra (3500–100 cm −1 ) of chlorzoxazone (CHLZ) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond length and bond angle), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compound. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β 0 ) and related properties ( β , α 0 and Δ α ) of CHLZ is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV–Vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

This study deals with the identification of glutamic acid by means of quantum chemical approach. FT-IR, FT-Raman and UV–vis spectra were recorded in the region 4000–400, 4000–50 cm− 1 and 200–600 nm, respectively. CAM-B3LYP/6-31G(d,p) and B2PLYP/6-31G(d,p) calculations were performed to obtain the optimised molecular structures, vibrational frequencies and corresponding vibrational assignment, thermodynamic properties and natural bonding orbital (NBO) analysis. The results show that the obtained optimised geometric parameters (bond lengths, bond angles and bond dihedrals) and vibrational frequencies were found to be in good agreement with the experimental results. The calculations of the electronic spectra were compared with the experimental ones. Furthermore, highest occupied molecular orbital and lowest unoccupied molecular orbital analyses and UV–vis spectral analysis were also performed to determine the energy band gaps and transition states. NBO analysis, calculated using density functional theory me...

FTIR and FT-Raman spectra of 2′-3′-didehydro-2′-3′-dideoxythymidine have been recorded and analyzed. The molecular geometry and vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-31G(d,p) and 6-31++G(d,p) basis sets. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction data. The theoretical results show that the optimized geometry can well reproduce the crystal structure, and the calculated vibrational frequency values show good agreement with experimental values. A study of the electronic properties, such as HOMO and LUMO energies were performed. Mulliken charges and NBO charges of the title molecule were also calculated and interpreted. Thermogravimetric analysis has been done to study the thermal behavior of 2′-3′-didehydro-2′-3′-dideoxythymidine. The 13 C nuclear magnetic resonance (NMR) chemical shift of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Four different integration schemes for the Advanced Zero Emissions Power (AZEP) cycle with a parabolic trough are proposed and analyzed: vaporization of high-pressure stream, preheating of high-pressure stream, heating of intermediate-pressure turbine inlet stream, and heating of low-pressure turbine inlet stream. The power outputs from these integration schemes are compared with each other and with the sum of the power outputs from corresponding stand-alone AZEP cycle and solar–thermal cycle. Vaporization of high-pressure stream has the highest power output among the proposed integration schemes. Both the vaporization and heating of intermediate-pressure turbine inlet stream integration schemes have higher power output than the sum of the power outputs from corresponding stand-alone AZEP cycle and solar–thermal cycle. A comparison of the proposed vaporization scheme with existing hybrid technologies without carbon capture and storage (CCS) shows that it has a higher annual incremental solar efficiency than most hybrid technologies. Moreover, it has a higher solar share compared to hybrid technologies with higher incremental efficiency. Hence, AZEP cycles are a promising option to be considered for solar–thermal hybridization.

A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a=15.5150(6) Å, b=12.9137(6) Å, c=17.8323(6) Å, α=β=γ=90° and V=3572.8(2)(Å)(3). The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. (1)H and (13)C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation.

Single crystal of 2, 3-Dimethoxy-10-oxostrychnidinium hydrogen oxalate dihydrate has been grown by slow evaporation solution growth technique (SEST) using ethanol–water solution at room temperature. It crystallizes in the orthorhombic system with space group of P2 1 2 1 2 1 . The crystalline perfection of the grown single crystal has been examined by high resolution X-ray diffraction analysis (HRXRD). The optical absorption studies show that the crystal is transparent in the visible region with a lower cut-off wavelength of 342 nm and the optical energy band gap E g is found to be 3.52 eV. The electrical properties have been assessed by dielectric measurement at different temperatures. Hardness values measured using Vickers hardness indenter show considerable anisotropy. Laser damage threshold study is also carried out for the grown crystal.

The complete vibrational assignment and analysis of the fundamental modes of carbimazole (CBZ) was carried out using the experimental FTIR, FT-Raman and UV–Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT–B3LYP gradient calculations employing 6-31G(d,p) and 6-311++G(d,p) basis sets. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO–LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as electric dipole moment and first hyperpolarizability of CBZ have been computed using B3LYP quantum chemical calculation. Finally, the Mulliken population analysis on atomic charges of the title compound has been calculated.

An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO–LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1 H NMR and 13 C NMR spectra.

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm(-1)) and FT-Raman spectra (3500-100 cm(-1)) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethyl acetate solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Dibrucinium sulfate heptahydrate (DBSH), a semi-organic nonlinear optical material, has been synthe- sized and single crystals were grown from water-ethanol solution at room temperature up to dimensions of 10 � 7 � 2m m 3 . The unit cell parameters were determined from single crystal and powder X-ray dif- fraction studies. The structural perfection of the grown crystal has been analyzed by high-resolution X- ray diffraction (HRXRD) study. FTIR and Raman studies were performed to identify the func- tional groups present in the title compound. The activation energy (E), entropy (DS), enthalpy (DH) and Gibbs free energy (DG), of the thermal decomposition reaction have been derived from thermo gravi- metric (TGA) and differential thermal (DTA) analysis curves, using Coats-Redfern method. The variation of dielectric properties of the grown crystal with respect to frequency has been investigated at different temperatures. Microhardness measurements revealed the mechanical strength of grown crystal. The optical parameters, the optical band gap Eg and width of localized states Eu were determined using the transmittance data in the spectral range 200-800 nm. The relative second harmonic efficiency of the compound is found to be 1.4 times greater than that of KDP. Birefringence and Laser damage threshold studies were carried out for the grown crystal.

The optimized geometry and vibrational frequencies of picolinium maleate (PM), an organic non-linear optical material, was obtained by ab initio DFT/B3LYP level with complete relaxation in the potential energy surface using 6-311G(d,p) basis sets. The Fourier-transform infrared (FT-IR) spectrum of PM was recorded in the region 4,000–400 cm−1. The harmonic vibrational frequencies were calculated and scaled values had been compared with experimental FT-IR spectrum. The optical non-linearity arose from intermolecular hydrogen bonding between centro-symmetric picolinic acid and maleic acid. The DFT study was aimed at identifying intermolecular hydrogen bonding nature and comparing the calculated values with the XRD data. Analysis of experimental 13C shielding parameters was supported by DFT theoretical calculations carried out within the gauge-including atomic orbital and the spectra estimations were performed using ChemPro 8.0. It was found that chemical shifts obtained with ChemPro 8.0 were due to the substitution effects. The charge density distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The scaled frequencies are comparable with the experimental frequencies. Energy span as calculated by ZINDO method, between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of PM is −8.9697 and −1.5477 eV.

The FT-IR and UV spectra of 2-ethylpyridine-4-carbothioamide have been recorded. The structure and spectroscopic data of the molecule in ground state have been calculated using AM1, PM3 semi-empirical methods, ab initio Hartree–Fock and density functional theory (B3LYP, B3PW91) methods by employing 6-31+ G (d, p) basis sets. The optimized geometry, vibrational frequencies in the ground state is calculated. The scaled vibrational frequencies are found to coincide with the experimentally observed values. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital energies show that charge transfer occurs within these molecules. In this work, we have calculated 1H and 13C nuclear magnetic resonance chemical shifts of the molecules using the gauge-including atomic orbital method matches with the experimental values. The natural localized molecular orbital analysis has been made to study the atomic hybrid contribution of the title molecule. Molecular electrostatic potential and total density distribution are constructed to understand the electronic properties and to study the most stable geometry of the compound from the potential energy scan.

The FT-IR and FT-Raman vibrational spectra of selegiline were recorded. The optimized geometry and wavenumbers in the ground state were calculated using density functional (B3LYP) method with standard 6-31G(d,p) basis set. The computed B3LYP/6-31G(d,p) results show the best agreement with the experimental values over the other methods. Natural bond orbital analysis of selegiline is also carried out, which confirms the occurrence of strong intermolecular bonding, stability of the molecule arising from hyperconjugative interactions, and charge delocalization. The electric dipole moment (α), polarizability (α), and first hyperpolarizability (β0) which results also show that the selegiline might have microscopic non-linear optical behavior with non-zero values. The calculated HOMO and LUMO energies show that charge transfer occur in the molecule. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra.

Monohydrate piperazine hydrogen phosphate (MPHP), a semi organic nonlinear optical material has been synthesized and single crystals were grown from aqueous solution by slow evaporation technique. Single crystal X-ray diffraction study on grown crystal reveals that they belong to monoclinic crystal system with space group P2(1)/c; (a=6.39Å; b=12.22Å; c=11.16Å; β=97.14°; V=864Å(3)). The structural perfection of the grown crystal was analyzed by high-resolution X-ray diffraction (HRXRD) rocking curve measurements. FTIR spectrum confirms the presence of the functional groups in synthesized material. UV-Vis spectrum indicates that the crystal is transparent in the entire visible region with a lower cut off wavelength of 387 nm. The variation of dielectric properties of the grown crystal with respect to frequency has been investigated at different temperatures. Thermal analysis carried out on the MPHP crystal shows that the crystal is stable up to 135°C. Relative powder second harmonic generation efficiency tested by Kurtz-Perry powder technique, which was about 0.638 times that of Potassium dihydrogen phosphate.

BACKGROUND & AIMS: Pharmacologic treatment of eosinophilic esophagitis (EoE) is limited to off-label use of corticosteroids not optimized for esophageal delivery. We performed a randomized, controlled phase 2 trial to assess the ability of budesonide oral suspension (BOS), a novel muco-adherent topical steroid formulation, to reduce symptoms and esophageal eosinophilia in adolescents and adults with EoE. METHODS: In this multicenter, randomized, double-blind, placebo-controlled, parallel-group trial, 93 EoE patients between the ages of 11 and 40 years with dysphagia and active esophageal eosinophilia were randomized to receive either BOS 2 mg or placebo twice daily for 12 weeks. Co-primary outcomes were change in Dysphagia Symptom Questionnaire (DSQ) score from baseline, and proportion of patients with a histologic response (≤6 eosinophils/high-power field) after treatment. Endoscopic severity scores and safety parameters were assessed. RESULTS: At baseline, mean DSQ scores were 29.3 and 29.0, and mean peak eosinophil counts were 156 and 130 per hpf in the BOS and placebo groups, respectively. After treatment, DSQ scores were 15.0 and 21.5, and mean peak eosinophil counts were 39 and 113 per high-power field, respectively (P < .05 for all). For BOS vs placebo, change in DSQ score was -14.3 vs -7.5 (P = .0096), histologic response rates were 39% vs 3% (P < .0001), and change in endoscopic severity score was -3.8 vs 0.4 (P < .0001). Adverse events were similar between groups. CONCLUSIONS: Treatment with BOS was well tolerated in adolescent and young adult patients with EoE and resulted in improvement in symptomatic, endoscopic, and histologic parameters using validated outcome instruments. ClinicalTrials.gov ID NCT01642212.

A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p), B3LYP/6-31G(d,p), and B3PW91/6-31G(d,p). Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p)-, B3LYP/6-31G(d,p)-, and B3PW91/6-31G(d,p)-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

Single crystals of melaminium bis (trichloroacetate) dihydrate have been grown successfully by slow evaporation solution growth technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with non -centrosymmetric space group C2 with lattice parameters a = 17.70 A, b = 8.44 A, c = 6.09 A, α = 90°, β = 100.24°, γ = 90° and V = 900 (A)3. The UV–Vis transmittance spectrum shows that the crystal has a good optical transmittance in the entire visible region with lower cutoff wavelength of 351 nm. The vibrational frequencies of various functional groups present in the crystal have been derived from FI-IR, FT-Raman and Confocal Raman analyses. The chemical structure of the compound was established by 1H and 13C NMR spectrum. TGA-DTA analysis reveals that the materials have good thermal stability and the melting point of the crystal is found to be 195 °C. The dielectric response of the crystals was studied in the frequency range 50 Hz to 5 MHz at different temperatures and the results are discussed. Etching studies show the growth pattern of the crystals. The second harmonic generation efficiency was measured in comparison with KDP by employing powder Kurtz method.

An experiment was conducted during 2010 – 2012 to find out the suitable lopping interval of gliricidia (Gliricidia sepium) on sandy loam soil. There were six treatments viz., T1: lopping once in 2 months, T2: lopping once in 4 months, T3: lopping once in 6 months, T4: lopping once in 8 months, T5: lopping once in 10 months and T6: lopping in 12 months and replicated thrice. The results showed that lopping at shorter time interval i.e once in 2 months or 4 months resulted in more number of branches, leaves, leaf weight, leaf branch ratio and increased yield. Further, early lopping resulted in succulent leaves and branches which are highly suitable for the animals to consume.

Map Reduce is a model associated with a programming and implementation method and is used for formulating on large datasets. The main challenge is scaling of start blocks and present implementations might end in a block of scale back tasks. In this work, In this work, a new start up model is proposed using temporal constraints and hence, the map task gives a massive output then the performance of Map Reduce reduces drastically. Through this analysis the map reduce planning mechanism is modified to reduce the waste resources in the system slot. This tends to an end within the scale back tasks waiting around the proposed model scale back the planning policy for reducing the waiting of scales back tasks and begin times within the Hadoop platform. It also decides the beginning time and purpose of every scale back task dynamically based on the context of each job, together with the task completion time and therefore the size of map as output. Thereafter, scale back completion time and system average latent period job completion time have been estimated. The experimental results illustrate that the scale back completion time has been decreased sharply due to the rise of the temporal rules and map reduce techniques.

The event study methodology is considered to investigate the impact of an event on a specific dependent variable. A generally used dependent variable in event studies is the stock price of the company. The definition of such an event study will be a study of the changes in stock price beyond expectation i.e., abnormal returns during the event window period. While employing event studies to measure the event impact, we may found the techniques to out perform the market. The event study methodology seeks to determine whether there is an abnormal stock price effect associated with an event. From this, the researcher can infer the significance of the event. The basic and indispensable assumption followed in the event study methodology is that the market is always efficient. In the efficient market, the impact of an event will be reflected immediately in the stock prices.

Advanced Spaceborne Thermal Emission and Reflection Radiometer data of Salem District and field-based spectral observations using SVC HR 1024 spectral radiometer is used to make a clear discrimination of ore mineral deposits in parts of Salem District of Tamil Nadu. Spectral analyses, one of the most advanced techniques, are used to discriminate the magnesite deposits in the central northern part of Salem District. Different spectral processes were used in ore discrimination, which include the following: (1) atmospheric correction (FLAASH), (2) minimum noise fraction and (3) pixel purity index preparation which helps in discrimination by matching these purest pixels with field spectral observations. Spectral angle mapper method is used to produce score between 0 and 1, where the value of 1 makes a perfect match showing the exact ore deposit in the study area. Using these techniques, we were able to find two ore deposits in the study area, i.e. magnesite and lateritic bauxite, recording different scores related to their abundance.

Single crystals of melaminium perchlorate monohydrate (MPM) have been grown from aqueous solution by slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms the title crystal crystallizes in the triclinic (P-1) structure and the calculated lattice parameters are a = 5.6275 ± 0.0780 A, b = 7.6926 ± 0.1025 A, c = 12.0878 ± 0.2756 A, α = 103.89 ± 1.01°, β = 94.61 ± 0.92°, γ = 110.22 ± 0.81°, and V = 468.95 A3. The thermal decomposition behavior of MPM has been studied by means of thermogravimetric analysis at three different heating rates 5, 10, and 20 °C min−1. The values of effective activation energy (E a), pre-exponential factor (ln A) of each stage of thermal decomposition for all heating rates were calculated by model free method: Kissinger, Kim–Park, and Flynn–Wall method. A significant variation of effective activation energy (E a) with conversion (α) indicates that the process is kinetically complex. The linear relationship between the A and E a values was established (compensation effect). Dielectric study has also been carried out and it is found that both dielectric constant (e′) and dielectric loss (e″) decreases with increase in frequency.

Density functional theory at the B3LYP/6-31G(d,p) basis set level was performed on three thiadiazolines, namely 4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2(3H)-ylidene)aniline (TD01), 4-chloro-N-(5-(4-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene)aniline (TD02), and 2-(5-(4-chlorophenylimino)-4,5-dihydro-1,3,4-thiadiazol-2-yl) phenol (TD03), and the inhibitive effect of these thiadiazolines against the corrosion of mild steel in acidic medium is elucidated. The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap (ΔE) hardness (η), softness (S), dipole moment (μ), electron affinity (EA) ionization potential (IE), the absolute electro negativity (χ), and the fraction of electron transferred (ΔN). The decreasing order of %IE of the thiadiazolines studied was found to be in agreement with experimental corrosion inhibition efficiencies. The local reactivity has been analyzed through the condensed Fukui function and local softness indices using population analysis.

Oxy-combustion using an integrated oxygen ion-transport membrane (ITM) could substantially improve the thermodynamic performance of power plants with carbon capture and sequestration (CCS). In a reactive ITM, fuel is burned inside the unit to enhance the oxygen partial pressure driving force, thus reducing the reactor membrane material required, compared to nonreactive ITM applications. The multiple-compartment reactive ion-transport membrane (MCRI) concept proposed herein mitigates key drawbacks of the reactive ITM and improves the performance by dividing the overall ITM into stages with individual input streams in a serial arrangement. This arrangement enables more-effective thermal management of the ITM and, thus, higher average oxygen permeation flux. Consequently, the pressure drop and size (volume/surface area) are significantly reduced, compared to conventional reactive ITM designs. The MCRI is modeled and simulated in ASPEN Plus, using multiple instances of an intermediate-fidelity ITM model that ...