In this work, the functionalization of Acrolein on the Nickel-doped Zn6O6 (A-NiZn5O6) nanocluster with different adsorption configurations (C, M1 & M2) as the π conjugated bridging in dye-sensitized solar cells (DSSC) compared with the anchoring group [6,6] - phenyl-C61-butyric acid methyl ester (PCBM) have been investigated through (DFT/TD-DFT)) calculations by Gaussian 09 program. The interaction between the NiZn5O6 and the Acrolein has been explored through three functional groups are = O Carbonyl group (C), –CH Methyl group (M1), and –CH2 Methylene group (M2) of the Acrolein. The nature of the interaction between the Acrolein and NiZn5O6 has been exhaustively studied in terms of energy gap (Eg), global reactivity descriptors, molecular geometries, adsorption energy, the density of states, Mulliken atomic charges, molecular electrostatic potential, and the UV-Vis spectra for each adsorption site. The frontier molecular orbital analysis study indicated that all dyes could give a suitable electron vaccination from the LUMO orbital of A-NiZn5O6 to the HOMO orbital of PCBM. The adsorption process significantly improved the incident photon to the current conversion potency of the A-NiZn5O6. The determination of density functional theory calculations revealed that the C site of A-NiZn5O6 material was faced with a lower chemical hardness and energy gap (Eg) as well as a higher electron accepting power and light harvesting efficiency compared to other sites.

Aim: The purpose of this study was to assess the sealing ability of Biodentine (BD) and mineral trioxide aggregate (MTA) as retrograde filling materials after irrigation with 17% ethylenediaminetetraacetic acid (EDTA) and QMix irrigating solutions. Materials and Methods: Decoronation of 48 permanent maxillary central incisors was done. Root canal instrumentation was carried out in the samples. The apical root was resected for about 3 mm and retrocavities were prepared. Teeth were allocated into two groups ( n = 24). MTA was used in Group 1. BD was used in Group 2. Depending on irrigation, the groups were subdivided A, B, and C subgroups. Group A − 0.9% saline; Group B − 17% EDTA; and Group C − QMix were used. The resected root end was irrigated with 5 ml of all irrigating solutions for 1 min. After final irrigation, cavities were filled with retrofilling materials in each group. Nail enamel was applied to the surfaces of the roots apart from the resected end. Roots were placed in India ink for 72 h. Teeth were sectioned longitudinally and microleakage was determined with a stereomicroscope. Statistical Analysis: Analysis was done using the one-way analysis of variance, Independent t -test, and post hoc test. Results: Statistically significant difference in the degree of microleakage was observed between irrigating solutions and the retrofilling materials. Conclusion: BD exhibits a better sealing ability compared to MTA as a retro filling material following QMix irrigation.

Aim: The aim of this study is to compare the Solubility of Endosequence root repair material fast set putty and Mineral Trioxide Aggregate Angelus (MTA-Angelus). Methods and Material: Solubility was determined by preparing stainless steel ring molds which were filled with cements corresponding to two groups (n = 5). Samples were transferred to bottles containing 10 ml of distilled water and stored at 37°C for 1, 7, and 21 days. Solubility was measured as the difference between the initial weight and the weight at the end of each storage period. Results were analyzed using Mann Whitney U test and Wilcoxon signed rank sum test. Results: The results showed weight loss with time for both materials. The solubility of ERRM and MTA on 21 days was more compared to its solubility after 1 and 7 days. Conclusions: There was no significant difference in solubility between endosequence root repair material and mineral trioxide aggregate.

In this study, the electronic and structural properties of drum structured Mo-doped Zn6O6 (MoZn5O6) cluster as the π conjugated bridging in the dye-sensitized solar cells (DSSC) were compared with its pristine form by density functional theory (DFT) calculations under Gaussian 09 Program. The frontier molecular orbital study was explored to determine the charge transport characteristics of donor-acceptor moieties over the entire visible range and the electron injection from the valence band (LUMO) orbital to the conduction band (HOMO) orbital of MoZn5O6. The energy gap (Eg), binding energy (EB), global reactivity descriptors, thermodynamic parameters and the dipole moment were also calculated for MoZn5O6 and compared with Zn6O6. The density of states (DOS) of MoZn5O6 material was investigated to demonstrate the importance of d orbital of Mo atom in hybridization. To examine the charge distribution, Mulliken atomic charge distribution and molecular electrostatic potential (MEP) were analyzed. A spectroscopic study was included for the better perception of the interaction of Mo with Zn6O6 cluster. The increased value of the first-order hyperpolarizability of MoZn5O6 from its pure clustermanifests the MoZn5O6 is a better candidate with the superior nonlinear optical property. The analysis of UV-Vis spectra through the time-dependent density functional theory (TD-DFT) discovers that the MoZn5O6 has larger light harvesting efficiency (LHE) which influences the higher photon to current conversion efficiency. As a result, the valence band (LUMO) of MoZn5O6 is intense than the conduction band (HOMO) of MoZn5O6 making an increase in the open circuit voltage (VOC) and hence it confirms that the MoZn5O6 material can be a used in photovoltaic applications.

The l-Alanine adsorbed Al-doped Zn 8 O 8 (l-A-AlZn 7 O 8 ) with an amine site (P1) and carboxyl site (P2) were investigated through density functional theory (DFT) calculations using B3LYP method with 6-31G (d,p) and LanL2DZ basis sets to improve the electrochemical properties. The geometrical parameters, optical properties, lowest harmonic frequency, polarizability, dipole moment, Mulliken atomic charges, adsorption energy, HOMO-LUMO gap, molecular electrostatic potential, global reactivity descriptors, Fukui functions and density of states (DOS) were examined in detail. The adsorption energies have been calculated for different possible configurations of the l-A-Al(ZnO) n . The excited state geometry optimization and UV-Vis spectral analysis were carried out with the time-dependent DFT. The net charge transfer and local charges of l-A-AlZn 7 O 8 are studied by natural bond orbital analysis. The DOS plot reveals that the remarkable orbital hybridization and strong interaction between l-Alanine and Al-doped ZnO. The electronic properties of l-A-AlZn 7 O 8 undertake an important modification that indicates the noteworthy changes in its electrical conductivity. The P1 site characteristics were interesting for dye-sensitized solar cells as it offers significant adsorption energy, elevated net charge transferring values, and smaller bond distances in the P1 site of l-A-AlZn 7 O 8 .