In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...

We report the synthesis and characterization of covalent organic frameworks (COFs) incorporating thiophene-based building blocks. We show that these are amenable to reticular synthesis, and that bent ditopic monomers, such as 2,5-thiophenediboronic acid, are defect-prone building blocks that are susceptible to synthetic variations during COF synthesis. The synthesis and characterization of an u...

In this paper, the synchronizability problem of dynamical networks is addressed, where better synchronizability means faster network synchronization with lower vibration. The L2 norm of the error vector e is taken as a performance index to measure this kind of synchronizability. For the equilibrium synchronization case, it is shown that there is a close relationship between the L2 norm of the e...

Emerging nonlinear optical spectroscopies enable deeper insight into the intricate world of interactions and dynamics of complex molecular systems. 2D electronic spectroscopy appears to be especially well suited for studying multichromophoric complexes such as light-harvesting complexes of photosynthetic organisms as it allows direct observation of couplings between the pigments and charts dyna...

transfer table is an essential stage between roughing and finishing rolling stands in a hot-strip rolling mill. high temperature and long time that strip is exposed to air at this stage cause a considerable heat loss that accounts for uneven temperature distribution, non-uniform surfaces, reduced product quality and increased production costs. using thermal shields on the transfer table is cons...

The charge transfer (CT) complex formation of benzonitrile as acceptor with the aromatic donors o-, m-, p-xylene and ethylbenzene in CCl4 solutions is investigated by chemical shift measurements relative to an external reference. The equilibrium parameters, Q and DAD of their weak molecular complexes, as found numerically mo...

Photosynthesis is a process under which, the radiative energy is converted into the chemical one. Compared to the man-made devices, the photosynthesis apparatus is much more efficient. This high efficiency comes from its elaborate structure, very fast transition rates and a complex electron and proton transfer chain among the subunits of the apparatus. Its main subunits (Photosystem I (PSI), bf...

the aim of the present study was to investigate the effects of various scheduled practices (self-regulated and non-self-regulated) on the acquisition, retention and transfer of simple and complex tracking tasks. 96 right-handed undergraduate students (age rang: 18-24 years old) volunteered to participate in this study (48 females, 48 males). these students participated in physical education cla...

Basic understanding of the process of coolant heat transfer inside an engine is an indispensable prerequisite to devise an infallible cooling strategy. Coolant flow and its heat transfer affect the cooling efficiency, thermal load of heated components, and thermal efficiency of a diesel engine. An efficient approach to studying cooling system for diesel engine is a 3D computational fluid dynami...