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Average overall root mean square deviation (rmsd (%)) values considering all 42 datasets and corresponding to 414 data points were recorded as 4.65% and 4.83% using the RRL3E and HRL3E algorithms respectively. Further, the RRL3E algorithm was extended to correlate the LLLE data for all systems using the Genetic Algorithm (GA) based NRTL (GA-NRTL) and UNIQUAC (GA-UNIQUAC) models.Curvature and size effects in halogen interactions with extended aromatic species have been evaluated, employing computational methods, in dimers formed by dihalogens Cl2, Br2 and I2 with both planar (coronene and circumcoronene) and curved (corannulene, sumanene and C60) aromatic systems. The main controlling factor in these interactions is dispersion, so they become stronger as the size of the halogen grows. The nature of the interaction with the halogen changes depending on the curvature and the extension of the aromatic system. As the aromatic species becomes larger, parallel stacked structures are favoured by dispersion increases over halogen bonded ones. Parallel dimers by the concave side are also favoured as the curvature of the aromatic species increases, while the effect is the opposite by the convex side. Overall, halogen bond interactions are not favoured for large planar or curved aromatic systems; only by the convex face of the most curved structures the dispersion contribution decreases enough so as to make halogen bonded structures competitive with parallel stacked ones.In the present attempt, a Dy, W co-doped La2Mo2O9 (LMX) system is explored to understand the order-disorder phase transition, dynamical disorder state and their influence on the oxy-ion diffusion mechanism. The X-ray diffraction study confirms the co-dopant induced suppression of the order-disorder phase transition temperature of LMX. The oxygen ion diffusion in the LMX matrix is through intrinsic oxygen vacancies. Disorder oxygen vacancies enhance the degree of freedom of oxy-ion diffusion; these are related to the dynamical disorder states in LMX. These disorder states are demonstrated by high temperature Raman spectra. Dynamical disordering of oxygen vacancies in co-doped LMX systems is revealed by studying the rate of change of intensity of the Mo-O bond vibration as a function of temperature; non-uniformity in the rate of change of intensity is correlated to dynamical disorder. The dielectric relaxation studied by using dielectric loss spectra reveals a single relaxation peak for the pure-LMX system, whiSOFCs).The rapid, room-temperature defluorosilylation of trifluoromethane, a highly potent greenhouse gas, has been achieved using a simple silyl lithium reagent. An extensive computational mechanistic analysis provides a viable reaction pathway and demonstrates the unexpected electrophilic nature of LiCF3. The reaction generates a bench stable fluorinated building block that shows promise as an easy-to-use difluoromethylating agent. The difluoromethyl group is an increasingly important bioisostere in active pharmaceutical ingredients, and therefore our methodology creates value from waste. Guanosine price The potential scalability of the process has been demonstrated by achieving the reaction on a gram-scale.Many material systems that can conduct electronic current have been in recent years studied in the context of tissue engineering. It is suggested that materials that can carry electronic current are necessary or beneficial in tissue engineering of cardiac, muscle, nerve and bone tissues. The mechanism by which such systems could influences cells is however unclear and the complexity of the interface between biological systems and electroconductive artificial systems is often underestimated. In this contribution, I review some of the recent literature in this field and highlight uncertainties, aiming to stimulate more theoretical and experimental work. Progress in the field of scaffold-based tissue engineering of electroactive tissues is tightly coupled to our understanding of biophysical processes that take place at scaffold-cell interface. Some authors consider electronic and ionic conductance as equivalent and develop novel materials based on this assumption. However, lack of good theoretical understanding hampers development of new materials and novel regenerative strategies.Four inorganic-organic hybrid silver phosphonate compounds, [Ag(C10H8N2)(H4hedp)] (1), [Ag2(C10H8N2)(H3hedp)]·2H2O (2), [C4H12N2][Ag4(H2hedp)2] (3) and [C4H12N2][Ag10(H2hedp)4(H2O)2]·2H2O (4) (H5hedp = 1-hydroxyethane-1,1-diphosphonic acid), have been prepared by virtue of the variable amine-directed hydrothermal strategy. The subsequent roles of coordinated aromatic amine (4,4'-bipyridine) and coordination-free templated aliphatic amine (piperazine) are studied. The connectivity of the silver ions, diphosphonate units (hedp) and bipyridine moiety can give rise to the one-dimensional structure of 1 and two-dimensional layer structure of 2. In contrast, the silver ions and diphosphonate units are connected to form the tetrameric and pentameric silver cluster units in compound 3 and 4, respectively. Such clusters are rare examples of fundamental building units in the piperazine templated two-dimensional silver based layer structures. The room temperature dielectric studies show the extremely high dielectric permittivity of the amine templated compounds (3 and 4) compared to amine coordinated structures (1 and 2). The synthesized compounds also participate in various heterogenous catalytic reactions acting as active Lewis acid catalysts that are observed for the first time in the amine-templated metal organophosphonates. The observed band gaps and dielectric values suggest that compounds 3 and 4 are more promising candidates for electronic applications, while compounds 1 and 2 are comparatively better Lewis acid catalysts.The design and fabrication of low-cost, efficient, and robust electrocatalysts for the hydrogen evolution reaction (HER) is of great importance in accelerating the development of water electrolysis technology. Herein, NiRu alloy nanostructures embedded in a nitrogen-doped carbon matrix (NiRu@NC) have been fabricated through a facile metal-organic framework-derived (MOF-derived) strategy. Benefiting from their advantages in the unique structures and components, the resulting NiRu@NC possesses excellent activity and durability towards the HER, which exhibits low overpotentials of 85 and 53 mV at a current density of 10 mA cm-2 in acidic and alkaline electrolytes, respectively. Furthermore, NiRu2@NC-600 also exhibits excellent hydrogen oxidation reaction (HOR) activity in an alkaline electrolyte. Therefore, this work provides a facile MOF-derived strategy for the design and synthesis of low-cost and efficient electrocatalysts for the HER.
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