Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH₂) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S₀ and S₁ states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH₂ can undergo the ESDPT process in the S₁ state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules.     

Effect of strain on charge density wave order in α-U

The effect of strain on charge density wave (CDW) order in $\alpha$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $\alpha$-U with CDW distortion is enhanced by the tensile strain along $a$ and $b$ axes, which is similar to the case of negative pressure and normal. However, the tensile strain along $c$ axis suppresses the energetical stability of CDW phase. This abnormal effect could be understood from the emergence of a new one-dimensional atomic chain along $c$ axis in $\alpha$-U. Furthermore, this effect is supported by the calculations of Fermi surface and phonon mode, in which the topological objects and the dynamical instability show opposite behaviors between strains along $a$/$b$ and $c$ axes.     

Conformational change-modulated spin transport at single-molecule level in carbon systems

Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through first-principles calculations, we investigate the spin-dependent electronic transport of graphene nanoflakes with side-bonded functional groups, contacted by atomic carbon chain electrodes. It is found that, by rotating the functional group, the spin polarization of the transmission at the Fermi level could be switched between completely polarized and unpolarized states. Moreover, the transition between spin-up and spin-down polarized states can also be achieved, operating as a dual-spin filter. Further analysis shows that, it is the spin-dependent shift of density of states, caused by the rotation, that triggers the shift of transmission peaks, and then results in the variation of spin polarization. Such a feature is found to be robust to the length of the nanoflake and the electrode material, showing great application potential. Those findings may throw light on the development of spintronic devices.     

The behavior of capillary suspensions at diverse length scales: From single capillary bridges to bulk

Liquid-liquid-solid systems are becoming increasingly common in everyday life with many possible applications. Here, we focus on a special case of such liquid-liquid-solid systems, namely, capillary suspensions. These capillary suspensions originate from particles that form a network based on capillary forces and are typically composed of solids in a bulk liquid with an added secondary liquid. The structure of particle networks based on capillary bridges possesses unique properties compared with networks formed via other attractive interactions where these differences are inherently related to the properties of the capillary bridges, such as bridge breaking and coalescence between adjacent bridges. Thus, to tailor the mechanical properties of capillary suspensions to specific requirements, it is important to understand the influences on different length scales ranging from the dynamics of the bridges with varying external stimuli to the often heterogeneous network structure.     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

Pure annihilation decay of strange beauty meson into two charm heavy mesons

In this study, the heavy to heavy decay of \begin{document}$ B^0_s\rightarrow D^{*+}D^- $\end{document} is evaluated through the factorization approach by using the final state interaction as an effective correction. Under the factorization approach, this decay mode occurs only through the annihilation process, so a small amount is produced. Feynman's rules state that six meson pairs can be assumed for the intermediate states before the final meson pairs are produced. By taking into account the effects of twelve final state interaction diagrams in the calculations, a significant correction is obtained. These effects correct the value of the branching ratio obtained by the pure factorization approach from \begin{document}$ (2.41\pm1.37)\times10^{-5} $\end{document} to \begin{document}$ (8.27\pm2.23)\times10^{-5} $\end{document}. The value obtained for the branching ratio of the \begin{document}$ B^0_s\rightarrow D^{*+}D^- $\end{document} decay is consistent with the experimental results.     

Characterizations of modalities and lex modalities

A reflective subuniverse in homotopy type theory is an internal version of the notion of a localization in topology or in the theory of ∞-categories. Working in homotopy type theory, we give new characterizations of the following conditions on a reflective subuniverse L: (1) the associated subuniverse $L^{\prime }$ of L-separated types is a modality; (2) L is a modality; (3) L is a lex modality; and (4) L is a cotopological modality. In each case, we give several necessary and sufficient conditions. Our characterizations involve various families of maps associated to L, such as the L-étale maps, the L-equivalences, the L-local maps, the L-connected maps, the unit maps ${\eta }_X$, and their left and/or right orthogonal complements. More generally, our main theorem gives an overview of how all of these classes related to each other. We also give examples that show that all of the inclusions we describe between these classes of maps can be strict.