Recent experimental studies have shown that the basophil is critical for a subtype of anaphylaxis or IgEmediated very late-phase skin inflammation.1 Motility and activation of basophils are known to be regulated by various endogenous and or exogenous substances. The panel of known such basophil-directed molecules is expanding. One important candidate may be geranylgeranyl compounds, which were ...

Using first-principles density functional calculations, at both generalized gradient approximation GGA and GGA+U levels we have investigated the electronic structure and magnetic properties of Fe/Co codoped ZnO nanowire. Here we have addressed some of the key issues such as, the preferable sites that Fe/Co can occupy, the coupling mechanism, and role of defects in coupling. We found that the sp...

Abstract The wurtzite (wz) structure of CdS is analysed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). total energy convergence evaluation carried out concerning cut-off (ecutwfc) k-point sampling. geometry optimization wz-CdS calculated force minimization process, which based on Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorit...

The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different...

The GGA proteins are a novel family of proteins that were discovered nearly simultaneously by several labs studying very different aspects of membrane trafficking. Since then, several studies have described the GGA proteins and their functions in yeast and mammalian cells. Four protein domains are present in all GGA proteins, as defined by sequence homology and function. These different domains...

We have carried out a theoretical study of the electronic structure and magnetic properties of both bulk and supercell slab CeCo2. The calculations are based on first-principles density functional theory with generalized gradient approximation (GGA) and also with the GGA+U scheme. Both GGA and GGA+U calculations predict bulk CeCo2 to be nonmagnetic, in agreement with experiments. However, calcu...

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly e...

The finite temperature density functional theory and quasiharmonic lattice dynamics have been used to compute numerous thermodynamic properties of hexagonal close packed magnesium using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation potential. Generally, it is found that there exist only minor differences between the LDA ...

Generalized granuloma annulare (GGA) is an uncommon cutaneous disease of unknown origin, characterized by numerous flesh-colored to erythematous papules with or without annular configuration. Clinical associations of GGA with diabetes mellitus, thyroid diseases, malignancies, AIDS, and chronic hepatitis C virus infection have been reported. Therapy has been attempted with various modalities wit...

First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the expe...