Geometry optimizations of vacuum-isolated molecules and crystals were carried out within all-electron approximation with pure GGA function due to Perdew–Burke–Ernzerhof (PBE) [18], together with a double numerical basis set, DND, as implemented in the DMol3code [19]. Enthalpies of formation were...
Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP2, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP2 has an indirect band gap of 1.79 eV and exhibits an anisotropic ...
Product Name: Naproxen Synonyms: ()-2-(methoxy-2-naphthyl)-propionicacid;()-2-(methoxy-2-naphthyl)-propionsaeure;()-propionicaci;(+)-2-(Methoxy-2-naphthyl)-propionic acid;(+)-2-(methoxy-2-naphthyl)-propionicacid;(+)-2-(Methoxy-2-naphthyl)-propionsaeure;(+)-2-naphthaleneaceticaci;(...
This fact suggests that stronger proximity interactions of the NO2 group than of the NH2, as revealed by RDG analysis (Figure 9), result in more significant changes in the geometry of the NO2 group. The greatest elongation of the CN bond in the B-4-NH2 system confirms the strongest ...
For convenient comparison between different measurements, the air mass factor (AMF), which is independent of solar position, observation geometry and effective light path length, is usually used to convert the SCDs to VCDs. The total AMF can be split into two parts, i.e., the tropospheric ...