We obtain gas-phase homolytic Al–H bond dissociation enthalpies (BDEs) at the CCSD(T)/CBS level for a set of neutral aluminium hydrides (which we refer to as AlHBDE dataset). The BDEs in this dataset differ by much 79.2 kJ mol−1, with (H2B)2Al–H having lowest BDE (288.1 mol−1) and (H2N)2Al–H largest (367.3 mol−1). These results show that substitution least one –AlH2 or –BH2 substituent exerts f...

Extensive experimental work has been carried out to characterize the stable Na-vacancy ordering patterns at various compositions of layered NaxCoO2. However, contradictions and debates prevail in the literature, particularly at high Na concentrations x 0.5. Understanding of the exotic electronic properties in this system requires a thorough understanding of the Na-vacancy structural orderings. ...

We present results of first-principles calculations of structural, magnetic, and electronic properties of small Fe clusters. It is shown that, while the lowest-energy isomers of Fe3 and Fe4 obtained in the framework of density functional theory within the generalized gradient approximation (GGA) are characterized by Jahn-Teller-like distortions away from the most regular shapes (which is in agr...

In this paper, the properties of boundaries of lung tumors are considered in terms of extraction of tumor regions from chest X-ray CT images. We calculated features on boundary voxels those were determined by a medical doctor. We also calculated them in the adjacent region of boundary to investigate the difference between those regions. Lung tumors can be classified into four types in respect o...

Abstract The Fe n GeTe 2 systems are recently discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. sub-systems belonging to class special because they show site-dependent magnetic behavior. We focus on the critical evaluation of properties and electron correlation effects in ( = 3, 4, 5) (FGT) performing first-principles calculations. Three different ab ...

Bullous pemphigoid (BP) is an autoimmune disease characterized by subepidermal vesicles and the presence of autoantibodies directed against the epidermal basement membrane zone. Previous studies have identified two protein components of the hemidesmosome, BP180 and BP230, as the primary antigenic targets of BP autoantibodies. We have recently reported the isolation of a 1.0-kb BP180 cDNA. Seque...

in present work, we have calculated the electronic properties including density of states and electron density for gan, inn and inxga1-xn  in wurtzite phase for x=0.5. the study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. in this report we concluded that inxga1-xn ba...

Imposition of the constraint that, for the hydrogen atom, the exchange energy cancels the Coulomb repulsion energy yields a non-empirical re-parameterization of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) exchange-correlation energy functional, and of the related PBE hybrid (PBE0). The re-parameterization, which leads to an increase of the gradient contribution to ...

For a wide range of magnetic fields, 0 B 2000 a.u., we present a systematic comparative study of the performance of different types of density-functional approximations in light atoms (2 Z 6). Local, generalized-gradient approximation (GGA; semilocal), and meta-GGA ground-state exchange-correlation (xc) functionals are compared on an equal footing with exact-exchange, Hartree-Fock (HF), and cur...