. In contrast, Hf is a 5delement, and the Hf–O bonds are largely ionic in nature, contributing to the large band gap of HfO2. Second, it has been found that the polar phases of HfO2are energetically higher than the nonpolar ground-state phase in bulk, highlighting the importance of exp...
Early studies focused on calculating the surplus energies of edges in the high-symmetry directions and then applying the thermodynamic Wulff construction42. One difficulty in calculating the edge energies is the polar and non-centrosymmetric nature of materials, where the usual ribbon calculation geometry...
The origin of the unexpected ferroelectricity has been attributed to the formation of four polar polymorphs, including two orthorhombic Pca21 and Pmn21 phases, and two rhombohedral R3m and R3 phases. Fig. 1: Atomic structures of nonpolar and polar HfO2 phases. The Hf and O atoms are denoted b...
C bonds at the TSs was confirmed. Energy analysis confirms that vdW interactions can be considered as the main part of the solute鈥恠olvent interactions in the cycloaddition reactions. Moreover, cycloaddition reactions of the polar reactants are faster in polar solvents, while nonpolar solvents ...
Students who viewed electron-density plots were more likely to identify symmetric molecules with polar bonds as being nonpolar and provided more complete descriptions of how soap molecules help remove grease from an object. Students who viewed computer animations and electron density plots were also ...
Among others, there are hydrogen bonds (which are subclassified as strong, moderate, and weak), cation–π, anion–π, C–Hπ, ring stacking and orthogonal polar interactions, and halogen, chalcogen, and pnicogen bonds. Then there are nonpolar interactions, which are relevant to the classical...
atoms of octyl chain and equivalent sulfur atoms of sulfonic acid groups are more than 4.5 and 2.5, respectively, which suggests that obvious nanostructured aggregation of the polar sulfonic acid groups, as well as nonpolar longer alkyl chains, exists in the pure SFILs and SFIL/H2SO4 systems....
This effect can be ascribed to the less polar nature of the intermediate structures in comparison with the reactant species. The overall results indicate that the copper-catalyzed cross-coupling reaction of N-, O-, and S-arylation undergoes an OA-RE reaction mechanism. These outcomes are in ...
(S) of each protein structure to calculate the estimated conformational Gibbs free energy (G) of the same protein structure at a specific temperature (T) via Equation (2): G = Etot + Gsol − TS (2) The Gsol is the summation of the electrostatic and nonpolar contributions of each ...
and cryo-EM structure of beta subunit fromT. aestivumand ‘Bipolaroxin’. The study of protein–ligand interactions revealed that six H-bonds are mainly formed by Glu29, Ser30, Lys32, and Ala177 of G-alpha with Bipolaroxin. In the beta subunit, the residues of the core beta strand ...