نتایج جستجو برای: 3d fe
تعداد نتایج: 265299 فیلتر نتایج به سال:
A theoretical investigation on tetradecker transition metal complexes of Cp-Fe-CB6-Fe-CB6-Fe-Cp (1) containing double planar hexacoordinate carbons and Cp-Fe-BB7-Fe-BB7-Fe-Cp (2) containing double planar heptcoordinate borons has been performed in this work at density functional theory level. [CpFe]+ monocations prove to effectively stabilize these unusual complexes, which are mainly maintained...
LiFePO4 is a battery cathode material with high safety standards due to its unique electronic structure. We performed systematic experimental and theoretical studies based on soft X-ray emission, absorption, and hard X-ray Raman spectroscopy of LixFePO4 nanoparticles and single crystals. The results clearly show a non-rigid electron-state reconfiguration of both the occupied and unoccupied Fe-3...
In the frame work of relativistic density functional theory, using full potential local orbital band structure scheme (FPLO), the magnetic properties of single 3d transition metals (3d-TM) adsorbed on 2D hexagonal boron nitride (2D h-BN) are investigated. Binding energies between 3d-TM adatoms and 2D h-BN in three different compositions, local spin magnetic moments of 3d-TM and total spin magne...
The effects of radiation in two-dimensional (2D) cell culture conditions may not recapitulate tissue responses as modeled in three-dimensional (3D) organotypic culture. In this study, we determined if the frequency of radiation-induced transformation and cancer progression differed in 3D compared to 2D culture. Telomerase immortalized human bronchial epithelial cells (HBECs) with shTP53 and mut...
Solid/liquid interfaces are important locations for various chemical reactions, such as electrode chemical reactions and metal corrosions. Conventional surface analytical methods, such as XPS and SEM-EDS, have been applied to solid materials after being removed from the liquid phase. These methods do not involve direct observation, although useful information is available. It is important to di...
We study a multiorbital model for the alkaline iron selenides K(1-x)Fe(2-y)Se(2) using a slave-spin method. With or without ordered vacancies, we identify a metal-to-Mott-insulator transition at the commensurate filling of six 3d electrons per iron ion. For Hund's couplings beyond a threshold value, this occurs via an intermediate orbital-selective Mott phase, in which the 3d xy orbital is Mott...
OBJECT The aims of this study were to develop a three-dimensional patient-specific finite element (FE) brain model with detailed anatomical structures and appropriate material properties to predict intraoperative brain shift during neurosurgery and to update preoperative magnetic resonance (MR) images using FE modeling for presurgical planning. METHODS A template-based algorithm was developed...
Holoscopic 3D imaging is a true 3D imaging system mimics fly’s eye technique to acquire a true 3D optical model of a real scene. To reconstruct the 3D image computationally, an efficient implementation of an Auto-Feature-Edge (AFE) descriptor algorithm is required that provides an individual feature detector for integration of 3D information to locate objects in the scene. The AFE descriptor pl...
OBJECTIVES To establish a three-dimensional (3D) finite element (FE) model of a maxillary first premolar and to evaluate the stress generated on the tooth (dentine) and on the indirect composite resin restorations by occlusal forces. METHODS An embedded intact maxillary first premolar tooth was sliced serially and scanned digitally parallel to the occlusal surface. The 64 images were assemble...
The computationally demanding nature of radiative-hydrodynamical simulations of stellar surface convection warrants an investigation of the sensitivity of the convective structure and spectral synthesis to the numerical resolution and dimension of the simulations, which is presented here. With too coarse a resolution the predicted spectral lines tend to be too narrow, reflecting insufficient Do...
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