Stability of the atomLXXXVLXXXVLXXXV
When an electron donor atom X in a stable conformer is close in space to an HY bond there is a great temptation, with or without experimental or theoretical evidence, to infer the presence of a hydrogen bond. Thus in the case of 2-fluorophenol [57] (Fig. 26), the presence of an int...
The dis- crimination of these bulk iron nitrides from a-Fe (bcc, <0.4 atom% N) by diffraction is straightforward, as they have different crystal structures. [11e] However, the (reversible) formation of these Fe-N phases in the ammonia synthesis has not been observed directly so far, ...
We describe here a method to calculate the critical nuclear charge for which an atom can bind an extra electron to form a stable negative ion. The estimate of the critical nuclear charge will be used to explain and predict the stability of atomic negative ions. The method can be generalized...
Different 2D and quasi-2D perovskite materials have demonstrated significant improvements in the device stability compared to 3D perovskites due to their increased hydrophobicity and suppressed ion migration. However, fundamental investigations of these
OSI is a function of two type of position equivalent w.r.t. to double bond APE and BAPE An Allylic Position equivalent (APE) group consist of methylene (–CH2–) attached to a vinyl group (–CH CH2). An Allylic carbon is a carbon atom bonded to a carbon atom that, in turn, is ...
Overall, μ0Ms is mainly affected by the magnetic moments of the M atom and its neighboring Fe atoms, as addressed explicitly in Table 2. Figure 3c shows the computed Ku of SmFe10M2 (M = Ti − Ga and Al). We recall from ref. 24 that the Ku values of SmFe12 are 12...
[217] calculated the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) activities of 224 carbon-based single-atom catalysts (SACs, 8 carbon carrier materials including MOFs * 28 excess metal atoms). They trained seven regression models using 202 chemical descriptors as input ...
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The heatmap shows convex hull and tube strain energies at the optimal tube radius. Blue and bright colors indicate good stability, while a red color indicates poor stability. Values exceeding the metastability criterion of 0.2 eV/atom are shown in black. ...