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Our findings can supplement the current understanding of the delayed chain termination exerted by Remdesivir and provide an alternative molecular explanation about Remdesivir's inhibitory mechanism. Such inhibition also reduces the likelihood of Remdesivir to be cleaved by ExoN acting on 3'-terminal nucleotides. Furthermore, our study also suggests that Remdesivir's 1'-cyano group can disrupt the cleavage site of ExoN via steric interactions, leading to a further reduction in the cleavage efficiency. Our work provides plausible and novel mechanisms at the molecular level of how Remdesivir inhibits viral RNA replication, and our findings may guide rational design for new treatments of COVID-19 targeting viral replication.Monolayer transition metal dichalcogenides (TMDs) are the potential candidate materials in nanoelectronic and optoelectronic applications due to their unique physical and chemical properties. Although both defect and strain greatly alter the structural, physical and chemical properties of monolayer TMDs, the defective monolayer TMDs under applied strain have not been adequately studied. In this paper, the synergistic effects of sulfur vacancy defects and mechanical strain on the mechanical, electronic and optical properties of monolayer tungsten disulfide (WS2) have been systematically studied using first principles density functional theory. The results indicate that the sulfur vacancy formation energy increases linearly with increasing sulfur vacancy concentration under different strains. selleck compound The strain energy and stress of monolayer WS2 with different sulfur vacancy concentrations increase with increasing applied strain in the strain range of -10% to 10%. The band gap of monolayer WS2 decreases with increasingevices.The role of nitrogen, the first member of the pnicogen group, as an electron donor in hypervalent non-covalent interactions has been established long ago, while observation of its electron accepting capability is still elusive experimentally, and remains quite intriguing, conceptually. In the light of minimal computational exploration of this novel class of pnicogen bonding so far, the present work provides experimental proof with unprecedented clarity, for the existence of N(acceptor)N(donor) interaction using the model nitromethane (NM) molecule with ammonia (AM) as a Lewis base in NM-AM aggregates. The NM-AM dimer, in which the nitrogen atom of NM (as a unique pnicogen) accepts electrons from AM (the traditional electron donor), was synthesized at low temperatures under isolated conditions within inert gas matrixes and was characterized using infrared spectroscopy. The experimental generation of the NM-AM dimer stabilized via NN interaction has strong corroboration from ab initio calculations. Furthermore, confirmation regarding the directional prevalence of this NN interaction over C-HN and N-HO hydrogen bonding is elucidated quantitatively by quantum theory of atoms in molecules (QTAIM), electrostatic potential mapping (ESP), natural bond orbital (NBO), non-covalent interaction (NCI) and energy decomposition (ED) analyses. The present study also allows the extension of σ-hole/π-hole driven interactions to the atoms of the second period, in spite of their low polarizability.Molecular dynamics simulations were performed on a 1-dodecyl-3-methylimidazolium hexafluorophosphate ([C12mim][PF6]) ionic liquid crystal (ILC) with the application of an oscillatory shear. We found that the oscillatory shear can both accelerate and suppress mesophase formation depending on shear amplitude. A small amplitude shear can speed up the mesophase transition dynamics and result in a more ordered mesomorphic structure than that without shear, i.e., an effect of accelerated aging. The mesophase is destabilized when the shear amplitude is large enough, resulting in a smectic A (SmA) to liquid or a smectic B (SmB) to SmA transition, with the mesophase behaviour summarized in an out-of-equilibrium phase diagram. Inside the layer plane a medium-range hexatic order was observed, with the correlation length extending to several nanometres in the shear-induced SmA phase. We rationalize the nonequilibrium mesophase behaviour from the rheology of isotropic liquids, finding a temperature-independent critical relaxation time for the mesophase transition in the translational or rotational dynamics. This finding can be used to predict the mesophase behaviour in the sheared ILCs from the rheology of isotropic liquids.Metal-phenolic networks (MPNs) have shown promising potential in biomedical applications since they provide a rapid, simple and robust way to construct multifunctional nanoplatforms. As a novel nanomaterial self-assembled from metal ions and polyphenols, MPNs can be prepared to assist the theranostics of cancer owing to their bio-adhesiveness, good biocompatibility, versatile drug loading, and stimuli-responsive profile. This Critical Review aims to summarize recent progress in MPN-based nanoplatforms for multimodal tumor therapy and imaging. First, the advantages of MPNs as drug carriers are summarized. Then, various tumor therapeutic modalities based on MPNs are introduced. Next, MPN-based theranostic systems are reviewed. In terms of in vivo applications, specific attention is paid to their biosafety, biodistribution, as well as excretion. Finally, some problems and limitations of MPNs are discussed, along with a future perspective on the field.Recently, polycyclic aromatic hydrocarbons (PAHs) and oxygenated PAHs (OPAHs) have been attracting considerable attention owing to their high toxicity. Understanding their formation mechanism during combustion processes is important to control their emission. However, there are few studies that have quantitatively investigated OPAH formation in the fuel-rich oxidation of hydrocarbons, despite the availability of several studies on PAH formation. In this study, benzofuran and dibenzofuran as OPAHs were quantified in the fuel-rich oxidation of toluene using a flow reactor at atmospheric pressure in a temperature range of 1050-1350 K at equivalence ratios from 3.0 to 12.0 and residence times from 0.2 to 1.5 s. In addition to benzofuran and dibenzofuran, 4 types of monocyclic aromatic hydrocarbons and 19 types of PAHs were also evaluated. The experimental data obtained in this study were compared with those of the ethylene oxidation performed in our previous study. The existing kinetic model for PAH growth was modified based on several theoretical studies to predict the behavior of OPAHs with furan structures.