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The investigated non-fullerene acceptor molecules TM1, TM2, TM3, TM4, TM5, TM6, and TM7 that are fashioned by making alterations at the terminal position of reference molecule TMR demonstrate significant absorption in the visible region.

This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1–MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference (MPAR). MPAM7–MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λmax at 639 nm in dichloromethane (DCM) solvent with the lowest Eg of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores (MPAM1–MPAM12) demonstrated higher estimated VOC and power conversion efficiency (PCE) when compared to MPAR, suggesting their prominent operational efficiency. Among all, MPAM4 manifested the highest PCE (47.86%). MPAM2 portrayed the highest electron mobility (0.0041573 eV) and MPAM3 exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.

Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules (

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Ag

Small donor molecules based on fused ring acceptors exhibit encouraging photovoltaic properties and expeditious advancement in organic solar cells. Central core modification of non-fullerene acceptor materials is a favorable methodology to enhance electronic properties and efficiency for OSCs. Herein, four new donor molecules, namely, BDTM1, PYRM2, ANTM3, and NM4 are designed with a strong donor moiety triphenylamine, tetracyanobutadiene as acceptor unit, and thiophene as spacer linked to a modified central core. Geometric parameters, optical, electrical properties, effect of central core modification on tailored molecules BDTM1-NM4 are investigated and compared with reference DPPR. DFT together with TDDFT approaches using MPW1PW91 functional is used to study key parameters like absorption maximum (λmax), frontier molecular approach, ionization potential, electron affinity, the density of states, transition density matrix along with open-circuit voltage (VOC), dipole moment and reorganization energy. Among all these molecules, BDTM1 shows maximum calculated absorption λmax (817 nm) and the lowest band gap (2.54 eV). This bathochromic shift in BDTM1 is due to the presence of 4,8-dimethoxy-2,6-di-2-thienylbenzodithiophene as a strong electron-withdrawing group. Computed reorganization energies (RE) shows that BDTM1 has the highest hole and electron mobility among all designed molecules. Combination of BDTM1 donor and PC61BM acceptor further verifies charge transfer and their interaction. The results illustrate that designed donor molecules (BDTM1-NM4) are better in performance and are recommended for experimentation to develop efficient OSCs. Four new donor molecules, namely, BDTM1, PYRM2, ANTM3, and NM4 are designed with a strong donor moiety triphenylamine, tetracyanobutadiene as acceptor unit and thiophene as spacer linked to a modified central core. Geometric parameters, optical, electrical properties, effect of central core modification on tailored molecules BDTM1-NM4 are investigated and compared with reference DPPR.

The present research aimed at exploring the relationship between academic motivation, learning climate (Autonomy supported) and academic boredom among university students. In addition to this it aimed at confirming the mediating role of learning climate in relationship between intrinsic motivation and academic boredom among students studying in Universities of Pakistan. For the present study data was collected from 399 university students. The age of the sample ranged from 17 to 35 years (M = 21.45, SD = 2.40). Reliability coefficients of all the variables ranged from .65-.89 (Class Related Boredom Scale = .89, Learning Climate Questionnaire =.88, Academic Motivation Scale = .82, Intrinsic Motivation = .81, Extrinsic Motivation = .81, and A Motivation =.65). Further correlational analysis indicated a negative relationship of classroom related boredom with learning climate and intrinsic motivation. However, class related boredom was found to have positive relationship with extrinsic and a motivation. Learning climate (autonomy supportive) showed positive relation with intrinsic motivation. Based upon literature, mediation analysis was carried out which confirmed the mediating role of learning climate (autonomy supportive) in relation between intrinsic motivation and academic boredom. In the light of existing literature, findings were discussed, and suggestions were given for future researches.

Hypersoft set is the generalization of the soft set as it converts single attribute function to multi-attribute function. The core purpose of this study is to make the existing literature regarding fuzzy parameterized soft set in line with the need for multi-attribute function. We first conceptualize the fuzzy parameterized hypersoft set along with some of its fundamentals. Then we propose a decision-making-based algorithm with the help of this theory. Moreover, an illustrative example is presented which depicts its validity for successful application to the problems involving vagueness and uncertainties., {"references":["Zadeh, L. (1965). Fuzzy sets. Information and control, 8(3), 338-353.","Molodtsov, D. (1999). Soft Set Theory - First Results. Comput Math with Appl., 37, 19-31.","Maji. P.K., Biswas R. and Roy, A. R. (2003). Soft Set Theory. Comput Math with Appl., 45, 555-562.","Maji, P. K., Biswas, R. and Roy, A. R. (2001). Fuzzy soft sets. Journal of Fuzzy Mathematics, 9(3), 589–602 .","Pei, D. and Miao, D. (2005). From soft set to information system. In international conference of granular computing IEEE, 2, 617-621.","Ali, M. I., Feng, F., Liu, X., Min, W. K. and Sabir, M. (2009). On some new operations in soft set theory. Comput Math with Appl., 57, 1547-1553.","Babitha, K. V. and Sunil, J. J., (2010). Soft set relations and functions. Comput Math with Appl., 60, 1840-1849.","Babitha, K. V. and Sunil, J. J., (2011). Transitive closure and ordering in soft set. Comput Math with Appl., 61, 2235-2239.","Sezgin, A. and Atagun A. O., (2011). On operations of soft sets. Comput Math with Appl., 61(5), 1457-1467.","Ge, X. and Yang, S. (2011). Investigations on some operations of soft sets. World Academy of Science Engineering and Technology, 75, 1113-1116."]}

This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively., Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich., Development of a guided occlusive biodegradable membrane with controlled morphology in order to restrict the ingrowth of epithelial cells is still a challenge in dental tissue engineering. A bilayer membrane with a non-porous upper layer (polyurethane) and porous lower layer (polycaprolactone and bioactive glass composite) with thermoelastic properties to sustain surgery treatment was developed by lyophilization. Morphology, porosity, and layers attachment were controlled by using the multi-solvent system. In vitro and in vivo biocompatibility, cell attachment, and cell proliferation were analyzed by immunohistochemistry and histology. The cell proliferation rate and cell attachment results showed good biocompatibility of both surfaces, though cell metabolic activity was better on the polycaprolactone-bioactive glass surface. Furthermore, the cells were viable, adhered, and proliferated well on the lower porous bioactive surface, while non-porous polyurethane surface demonstrated low cell attachment, which was deliberately designed and a pre-requisite for guided tissue regeneration/guided bone regeneration membranes. In addition, in vivo studies performed in a rat model for six weeks revealed good compatibility of membranes. Histological analysis (staining with hematoxylin and eosin) indicated no signs of inflammation or accumulation of host immune cells. These results suggested that the fabricated biocompatible bilayer membrane has the potential for use in periodontal tissue regeneration.

A limited blood flow to skeletal tissues results in minimal therapeutic effect of drugs being administered to a patient using conventional ways. To obtain sufficient amount of drug at an effected site, implanted drug delivery systems based on biomaterials can be used. In this study, surface modified hydroxyapatites (m-HA) were prepared and evaluated as drug delivery systems. The effect of modifiers on surface properties of HA and their in vitro drug delivery efficiency were investigated. For synthesis of m-HA, a simple in situ co-precipitation method was used. Hydroxyapatite was subjected to surface modification by various carboxylic acids such as adipic acid, malonic acid, succinic acid and stearic acid. This surface modification affected its surface properties such as surface area, pore size, pore volume, particle size and crystallinity. The m-HA were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA). Brunauer–Emmett–Teller (BET) technique was used to compute surface properties of m-HA. The highest BET surface area of 143 m2 g−1 has been found for HA modified with malonic acid and the lowest surface area of 37 m2 g−1 was calculated for stearic acid modified HA. The BET adsorption average pore size (17–20 nm) of m-HA confirmed its mesoporous nature. The biocompatible nature of the prepared m-HA was assessed by 3-(4,5)-dimethylthiahiazo(-z-yl)-3,5-di-phenytetrazoliumromide (MTT) assay. To evaluate the influence of functional groups and surface properties of m-HA on drug delivery efficiency, ibuprofen was used as a model drug. In vitro drug delivery experimental results indicated that drug loading and release efficiency relied on functional groups, surface area, and porosity of m-HA. The percentage loading of ibuprofen was good for samples containing free –COOH groups and high surface area. A drug loading of 22 mg g−1 has been found for malonic acid modified HA (ma-HA) having high surface area, pore volume, whereas a poor loading of 2.03 mg g−1 has been observed for stearic acid modified HA (st-HA) sample having low surface area and pore volume. A sustained drug release profile showed that 61% drug had been released from malonic acid modified HA (ma-HA) in 24 hours. A 100% drug release was observed for st-HA in 8 hours. Succinic acid modified HA and adipic acid modified HA exhibited intermediate drug release profiles. The drug release behavior of m-HA followed Fick's laws of diffusion.

Bioactive glasses (BGs) as third generation biomaterials have the ability to form an interfacial bonding more rapidly than other bioceramics between implant and host tissues in defect treatment. Therefore, BGs have shown great applications in the field of bone tissue engineering, dental materials, skin and other tissue regeneration. This review is based on inorganic and organic BG composites being used in bone tissue engineering and summarizes current developments in improving the biological behavior of BGs and their composites. A main focus was given to highlight the role of BGs and their composites in osteogenic differentiation and angiogenesis, followed by their cytotoxicity, protein adsorption ability and antibacterial properties. BGs were found to enhance the cell proliferation and cell attachment without any toxic effects with a significant increase in metabolic activity and possess osteogenic properties. Organic and inorganic dopants have been used to improve their cytocompatibility, osteoconductivity and promote stem cell differentiation towards the osteogenic lineage. BGs have also been used as graft materials because of their significant role in angiogenesis, as they stimulate relevant cells (i.e. fibroblasts, osteoblasts and endothelial cells) to release angiogenic growth factors. They show good protein adsorption because they act as templates for the adsorption of proteins which in turn depends upon surface properties. Antibacterial effects were also observed in BGs as a result of the high aqueous pH value in body fluids due to the presence of alkaline ions. There has been significant research work performed on silica-based bioactive glasses but not much literature can be found on phosphate- and borate-based bioactive glasses, which have good solubility and degradation, respectively.

Chromium (Cr) doped strontium hexaferrites with nominal composition SrFe12−xCrxO19 (x = 0.0, 0.1, 0.2, 0.3) were prepared using co-precipitation method. Thermal analysis of the samples was carried out using thermogravimetric analysis and differential scanning calorimetry to study the thermal stability as well as the transitions within the samples with variation in temperature. Structural analysis of the samples was carried out using X-ray diffraction (XRD). XRD revealed that all the samples possess hexagonal structure with space group P63/mmc. AC electrical properties including dielectric constant (έ), dielectric loss tangent (tan δ) and ac electrical conductivity (σ ac ) were studied as a function of frequency (1 kHz–3 MHz) at temperatures 100–700 °C. The dielectric losses tend to decrease with increasing Cr content. AC conductivity could be very well explained by Jonscher power law. These materials have applications in high frequency devices with reduced energy losses.

In this study, an effective, biocompatible and biodegradable co-polymer comprising of chitosan (CS) and polyvinyl alcohol (PVA) hydrogels, chemically crosslinked and impregnated with doxazocin, is reported. The chemical structural properties of the hydrogels were evaluated by Fourier Transform Infrared spectroscopy (FTIR) and physical properties were analysed by scanning electron microscopy (SEM). The swelling behaviour is an important parameter for drug release mechanism and was investigated to find out the solution absorption capacity of the synthesized hydrogels. MTT assay revealed that doxazocin loaded hydrogels significantly hindered the cell viability. Flow cytometry analysis was performed to analyse the effect of 8CLH and 4CLH on regulation of cell cycle. Moreover, in vivo anti-cancer potential of synthesized hydrogels was assessed by CAM Assay. Results displayed that 8CLH with 1 mg/ml of doxazocin had prominently decreased the angiogenesis and significantly increased the number of cells in G1 phase of cell cycle. These results declared that 8CLH will be a good addition among hydrogels used for treatment of cancer by onsite delivery of drug.

Porous hydroxyapatite (HA) scaffolds with interconnected porosity have been successfully fabricated by using food grade gelatin as a gelling agent. Phase stability, chemical composition and topographical features of HA scaffolds were evaluated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy and scanning electron microscopy respectively. XRD study revealed that additives used in the gel-casting process did not influence the phase composition of the investigated materials. The porosity of sintered scaffolds was assessed by the liquid displacement method and found to be 55–76 %. The pores were tailored to spherical shape and size in the range 300–400 nm, feature of utmost interest to clinicians for cell attachment, proliferation and development of soft tissues. Biocompatibility of HA scaffolds was evaluated via hemolysis studies. The results of hemolysis proved the highly biocompatible behavior of the synthesized HA scaffolds.

There is a need to develop pro-angiogenic biomaterials to promote wound healing and to assist in regenerative medicine. To this end, various growth factors have been exploited which have the potential to promote angiogenesis. However, these are generally expensive and labile which limits their effectiveness. An alternative approach is to immobilize heparin onto biocompatible degradable hydrogels. The heparin in turn will then bind endogenous proangiogenic growth factors to induce formation of new blood vessels. In this study, we continue our development of hydrogels for wound healing purposes by exploring covalently cross-linking chitosan and polyvinyl alcohol hydrogels using triethyl orthoformate. Two concentrations of triethyl orthoformate (4 and 16%) were compared for their effects on the structure of hydrogels – their swelling, pore size, and rate of degradation and for their ability to support the growth of cells and for their heparin-binding capacity and their effects on angiogenesis in a chick chorioallantoic membrane assay. Hydrogels formed with 4 or 16% both triethyl orthoformate cross-linker were equally cyto-compatible. Hydrogels formed with 4% triethyl orthoformate absorbed slightly more water than those made with 16% triethyl orthoformate and broke down slightly faster than non-cross-linked hydrogels. When soaked in heparin the hydrogel formed with 16% triethyl orthoformate showed more blood vessel formation in the CAM assay than that formed with 4% triethyl orthoformate.