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In addition, we optimized the structure of rutin and designed two more hydrophobic analogs, M1 and M2, which satisfy the rule of five for western medicines and demonstrated that they (M2 in particular) possess much stronger binding affinities to the SARS-COV-2s Mpro than rutin, due to the enhanced hydrophobic interaction as well as more hydrogen bonds. Therefore, our results provide invaluable insights into the mechanism of a ligand's binding inside the Mpro and shed light on future structure-based designs of high-potent inhibitors for SARS-CoV-2 Mpro.Defect complexes play critical roles in the dynamics of water molecules in photoelectrochemical cell devices. For the specific case of hematite (α-Fe2O3), iron and oxygen vacancies are said to mediate the water splitting process through the localization of optically-derived charges. Using first-principles methods based on density-functional theory we show that both iron and oxygen vacancies can be observed at the surface. For an oxygen-rich environment, usually under wet conditions, the charged iron vacancies should be more frequent. As sea water would be an ideal electrolyte for this kind of device, we have also analyzed the effect of additional chlorine adsorption on this surface. While the chlorine adatom kills the charged oxygen vacancies, entering the void sites, it will not react with the iron vacancies, keeping them active during water splitting processes.First principles calculations were performed to investigate the electrochemical performance (voltage, cycling stability, electrical conductivity, mechanical properties and safety) of the bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni). Na3FePO4CO3 and Na3MnPO4CO3 are estimated to be promising candidates for the cathode materials of sodium ion batteries because of the moderate voltages, good stability and high safety during the cycling process of two sodium ions per formula unit. For the purpose of improving the rate performances, Na3MnPO4CO3 was chosen as an example to explore its surface performance. The surface energies, equilibrium morphology, redox potentials and electronic conductivities of surfaces are explored in detail. The results suggest that (010), (001), (111) and (110) orientations are the dominating surfaces in the Wulff shape, while the surfaces (010) and (001) possess high second surface redox potentials, corresponding to the unsatisfactory specific capacity and ionic conductivity. Moreover, low surface band gaps are discovered in all orientations, which gives a good explanation for the enhanced electronic conductivity as a consequence of decreasing particle size. In addition, the (110), (101) and (12-1) surfaces display significantly lower surface band gaps and comparatively lower second redox potentials, thus enlarging the relative surface areas of surfaces (110), (101) and (12-1) could be an efficient methodology to further improve the specific capacity and electronic conductivity of the Na3MnPO4CO3 material.Recent developments of low-temperature techniques are providing valuable knowledge about chemical processes that manifest in the quantum regimen. The tunneling effect from the vibrational ground-state is the main mechanism of these reactions, which usually involves the motion or transfer of hydrogen atoms. Theoretical methods can enrich the information supplied by these experimental methods through an insightful analysis of the tunneling process. this website In this context, canonical variational transition state theory with multidimensional tunneling corrections (CVT/MT) can handle this type of reaction, and it has been applied to several systems within the small-curvature approximation for tunneling (SCT). This method is of proven reliability for polyatomic reactions occurring at room temperature and above, but no tests have been performed to check its performance when only the lowest energy level is populated. In this work, we compare SCT against the least-action tunneling (LAT) method to study the tautomerization and cis-trans interconversion reactions in the enol forms of urea, thiourea, and selenourea. To the best of our knowledge, this is the first time that the LAT method is applied to a polyatomic reaction occurring in the deep-tunneling region. The theoretical results indicate that the reaction mechanisms are controlled by tunneling. The SCT and LAT tautomerization reaction times are in good agreement with the experimental values; however, LAT seems superior to SCT for reactions (tautomerizations) that involve moderate reaction path curvature, whereas the opposite is true for reactions with small curvature (interconversions). These results led us to introduce and recommend the microcanonically optimized tunneling path that selects the tunneling probability as the maximum between the SCT and LAT tunneling probabilities.An unprecedented CsPbBr3-based polar Dion-Jacobson type bilayered hybrid, (2meptH2)CsPb2Br7 (1, where 2mept = 2-methyl-1,5-diaminopentane), has been reported. Polarization could benefit the charge transport to induce low Ntrap. 1 exhibits a large on/off ratio (∼103), fast response time (∼200 μs) and high photodetectivity (∼109 Jones) for promising UV photodetection.Although molecular recognition at the air-water interface has been researched for over 30 years, investigations on its fundamental aspects are still active research targets in current science. In this perspective article, developments and future possibilities of molecular recognition at the air-water interface from pioneering research efforts to current examples are overviewed especially from the physico-chemical viewpoints. Significant enhancements of binding constants for molecular recognition are actually observed at the air-water interface although molecular interactions such as hydrogen bonding are usually suppressed in aqueous media. Recent advanced analytical strategies for direct characterization of interfacial molecules also confirmed the promoted formation of hydrogen bonding at the air-water interfaces. Traditional quantum chemical approaches indicate that modulation of electronic distributions through effects from low-dielectric phases would be the origin of enhanced molecular interactions at the air-water interface.