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In this manuscript for the first time calcium hydroxide (Ca(OH) 2 ) has been used for preparation of bioactive glass (BG-2) by co-precipitation method and compared with glass prepared using calcium nitrate tetrahydrate Ca(NO 3 ) 2 ·4H 2 O (BG-1), which is a conventional source of calcium. The new source positively affected physical, biological and mechanical properties of BG-2. The glasses were characterized by Fourier transform infrared (FTIR), X-Ray Diffractometer (XRD), Scanning Electron Microscopy (SEM), Thermogravimetric Analysis/Differential Scanning Calorimetry (TGA-DSC), BET surface area analysis and Knoop hardness. The results showed that BG-2 possessed relatively larger surface properties (100 m 2 g −1 surface area) as compared to BG-1 (78 m 2 g −1 ), spherical morphology and crystalline phases (wollastonite and apatite) after sintering at lower than conventional temperature. These properties contribute critical role in both mechanical and biological properties of glasses. The Knoop hardness measurements revealed that BG-2 possessed much better hardness (0.43±0.06 GPa at 680 °C and 2.16±0.46 GPa at 980 °C) than BG-1 (0.24±0.01 at 680 °C and 0.57±0.07GPA at 980 °C) under same conditions. Alamar blue Assay and confocal microscopy revealed that BG-2 exhibited better attachment and proliferation of MG63 cells. Based on the improved biological properties of BG-2 as a consequent of novel calcium source selection, BG-2 is proposed as a bioactive ceramic for hard tissue repair and regeneration applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • Two complexes (M2 and M3) have been designed for non-linear optical (NLO) applications by doping C 2 N with Li 3 O. • Researched complexes have manifested enhanced absorption, narrow band gap E g , formidable linear polarizability ( α O ) and first hyperpolarizability ( β O ). • Outcomes suggested that Li 3 O doping is a selective approach to enhance NLO properties. A systematized analysis of the electronic as well as the nonlinear optical properties of carbon nitride (C 2 N) doped with superalkali (Li 3 O) has been investigated through density functional theory (DFT) methods of B3LYP, LC-BLYP, and CAM-B3LYP at 6-31G (d,p) basis set. The FMOs value by the B3LYP method of DFT has been proved more promising to the experimental value of carbon nitride. So, it is employed as a more reliable method for computations. Doped molecules (M2 and M3) have a high interaction energy (-6.68 eV) and vertical ionization energy (3.46 eV), reduced energy gap in comparison with pure C 2 N indicating that designed complexes are more stable than pure C 2 N surface. The up-turn of UV absorption, dipole moment, and first hyperpolarizability have improved the electronic properties and interaction energies between the superalkali and carbon nitride after doping. The first hyperpolarizability and dipole moment of Li 3 O doped with pure surface has been increased up to 321,498 au and 5.31 D respectively. All results proved that Li 3 O doped with carbon nitride is a potential approach to synthesize the material by doping super alkali on carbon nitride for nonlinear optical devices. [ABSTRACT FROM AUTHOR]

[Display omitted] • Five small donor molecules (BDTM1-BDTM5) have been designed for photovoltaic applications. • All the reported molecules have explored predominant charge mobility and electron coherence. • The presented acceptor moieties exhibit better charge transfer rate as well as dipole moment. To extinguish the thirst of extraordinary tailback in the stock of energy and to jack up the operational effectiveness of organic solar cells, 5 new donor molecules namely BDTM1, BDTM2, BDTM3, BDTM4, BDTM5 have been designed by the structural tailoring of the already experimentally synthesized POBDT-4Cl. POBDT-4Cl is taken as a reference designated as BDTR. All the designed chromophores constitute benzodithiophene as donor and thiophene bridged end-capped (3-methyl-5-methylene-2-thioxothiazolidin-4-one) BDTM1 , (2-methylenemalononitrile) BDTM2 , (methyl 2-cyanoacrylate) BDTM3 , (2-(3-methyl-5-methylene-4-oxothiazolidin-2-ylidene)malononitrile) BDTM4 , (4-(5-methylthiophen-2-yl)benzo[c][1,2,5]thiadiazole) BDTM5 acceptor groups. Influence of different terminal acceptor moieties on the molecular orbitals, density of states (DOS), maximum absorption (λ max), energy required for the generation of electron and hole carrier, transition density matrix (TDM), dipole moment, reorganization energy (RE), and open-circuit voltage (V OC) has been inquired via density-functional theory (DFT) and time-dependent density functional theory (TDDFT) methodology using B3LYP/6-31G (d,p) and these afore-mentioned features of newly devised molecules have been compared with the reference (BDTR). Among all newly designed molecules (BDTM1-BDTM5) , BDTM1 exhibited the highest λ max value of 725 nm. BDTM3 , BDTM4, and BDTM5 have displayed the highest dipole moment than the reference (BDTR). Cation (hole) transport rate of BDTM5 (0.00578 eV) and BDTM2 (0.00632 eV) has been explored lower than BDTR (0.00662 eV). Similarly, BDTM5 has displayed lower anion (electron) transport rate (0.00578 eV) relative to BDTR (0.00603 eV). Among all designed molecules, BDTM5 has expressed formidable and unique results accompanied by the lowest band gap (1.90 eV), comparable λ max (720 nm), and V OC. All newly constructed molecules have exposed enhanced V OC. Briefly, the thiophene bridged end-capped acceptor modification approach has been demonstrated compelling in providing the door to plan profoundly effective photovoltaic materials accompanied by exquisite optoelectronic parameters. [ABSTRACT FROM AUTHOR]