In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability compared to LMO-EDA. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbit...

It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical meta-generalized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe atomic and molecular excitations is tested. The adiabati...

Subgroup J avian leukosis virus (ALV-J) causes a neoplastic disease in infected chickens. Differential expression patterns of microRNAs (miRNAs) are closely related to the formation and growth of tumors. (1) BACKGROUND: This study was undertaken to understand how miRNAs might be related to tumor growth during ALV-J infection. We chose to characterize the effects of miR-221 and miR-222 on cell p...

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 ...