Electronic structure analyses

In ebook "Absolute and chemical electronegativity and hardness" systematic formulations of absolute and chemical electronegativity and hardness are analysed among the local and non-local electronic density contributions in the frame of density functional theory. It is analytically proved that in all proposed cases can be founded the proper conditions within the absolute and chemical formulations to equalise.

101p coduathanh1122 27-03-2024 2 1   Download

The authors report the characteristics and optical properties of Bi3+-doped SnO2 quantum dots prepared by sol-gel and hydrothermal methods. The structure and morphology of the materials as a function of doping concentration were studied and analysed by X-ray diffraction (XRD) and scanning electron microscope (SEM).

5p vimichaelfaraday 28-12-2023 5 3   Download

In applying machine learning (ML) to electronic health record (EHR) data, many decisions must be made before any ML is applied; such preprocessing requires substantial effort and can be labor-intensive.

14p vighostrider 25-05-2023 2 2   Download

The identification of the defects and secondary phases which significantly affect the material properties are of crucial importance. In this study, a systematic structure examination of PbTiO3 and cobalt doped PbTiO3 powder ceramics was carried out. X-ray diffraction (XRD), Fourier-transform infrared (FT-IR), Raman, and electron paramagnetic resonance (EPR) spectroscopies were applied along with nonsimultaneous thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC).

9p lyhuyenthu 31-01-2023 8 2   Download

The CO2 electrochemical reduction to CO on dual precious metal atoms M2 (M2 = Pt2, Pd2, and Pt1Pd1) decorated graphene (M2/G) is investigated by using density functional theory with van der Waals corrections. The electronic structure analyses show that the dual precious metal atoms anchored graphene are able to activate CO2 thanks to the charge transfer from metal atoms to the antibonding π* orbital of CO2.

5p vifred 23-12-2022 14 3   Download

The structural changes of the materials taking place during the sulfonation process were studied by means of low-temperature nitrogen adsorption, X-ray photoelectron spectroscopy, Raman spectroscopy, high resolution transmission electron microscopy, and both the titrimetric and elemental analyses.

11p vironald 15-12-2022 7 2   Download

The HOMO–LUMO gap of the nanocage does not change significantly upon urea adsorption, while the Fermi level is dramatically changed from −4.27 eV in the pristine nanocage to upper energies upon urea adsorption. The geometric structure, adsorption energy, solvation effect, charge transfer, and frequency analyses of the urea adsorption on the nanocage models showed that the urea molecule could be firmly adsorbed by the nanocage and the nanocage could be a potential efficient adsorbent for the adsorption of urea.

7p langthannam 29-12-2021 9 0   Download

In this work, SnO2 nanoparticles were prepared by hydrothermal method using SnCl4.5H2O and NaOH at 180 °C for different hydrothermal times. The effect of hydrothermal time on the crystal structure, morphology, chemical bonding, and photocatalytic properties of SnO2 nanoparticles was studied. Structural and morphological characteristics of SnO2 nanoparticles were investigated by X-ray diffraction and electron scanning microscopy analyses.

9p meyerowitz 25-12-2021 8 0   Download

This paper includes the morphological and anatomical characters of the nutlets of 7 endemic species of the subsection Fragiles of the genus Stachys (Lamiaceae) from Turkey and the systematic significance of these characteristics, using one-way analysis of variance and cluster and principal component analyses. Morphological characters such as the dimensions, shapes, colors, and surfaces of the nutlets were studied using light and scanning electron microscopes.

14p tudichquannguyet 29-11-2021 6 0   Download

In this study, we performed the pharmacophore modeling and 4D-QSAR research of alkynylphenoxyacetic acid analogues as CRTh2 receptor opponent agents by utilizing the electron conformational genetic algorithm method. Quantum chemical calculations and conformational analyses of the compounds were carried out at HF/6-31G* level. Then electron conformational matrices of congruity were prepared for each conformer of each compound, which are represented by electronic and structural properties.

21p tudichquannguyet 29-11-2021 11 1   Download

In this study, the effects of starting material types on graphene oxide (GO) are reported with the aim of developing graphene (GR) synthesis. The GOs were prepared from natural graphite (NG) powder and graphite nanoplate (GNp) based on the Hummers method. Two kinds of GR were successfully synthesized using GOs, which were prepared from NG and GNp in the presence of hydrazine and ammonia for 24 h at a 100◦C reaction temperature.

14p tudichquannguyet 29-11-2021 15 3   Download

A set of catalysts having gold nanoparticles deposited on γ-Al2O3 (Au/γ-Al2O3) with lowest effective amount of gold content were prepared by successive impregnation and hydrogen reduction method. The structural features of prepared catalysts were analysed by X-ray diffraction (XRD), N2 physisorption, scanning electron microscopy (SEM), and Fourier transform infrared (FTIR). The catalytic activity was evaluated for the reduction of an organic pollutant 4-nitrophenol (4NP) to 4-aminophenol (4AP) by spectrophotometric analysis.

13p tudichquannguyet 29-11-2021 9 1   Download

PAn (polyaniline) and PAn/ZnO photocatalysts were synthesized using chemical polymerization of aniline. The structure characterization of the synthesized samples was analysed by using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and UV-Vis spectroscopy measurements, and thermal gravimetric analysis (TGA). The photocatalytic activities of PAn and PAn/ZnO (0.

16p tudichquannguyet 29-11-2021 12 1   Download

In this study, new polythiophenes containing hydrazone groups from derivatives of acetophenone were synthesized by chemical oxidative coupling polymerization. Ultraviolet-visible spectroscopy (UV-Vis) combined with infrared (IR) analyses proved the supposed structure of novel polythiophenes and proved conformance of the expected synthetic method. Morphology and surface properties of the synthesized polymers were investigated by field-emission scanning electron microscopy (FE-SEM).

9p cothumenhmong11 06-05-2021 5 1   Download

The present study shows a novel method for the synthesis of uniformly-shaped poly(othophenylediamine) (PoPD) nanofibers by chemical oxidative polymerization method for application towards smart corrosion resistance coatings. Transmission Electron Microscopy (TEM) and Scanning Electron Microscopy (SEM) studies confirm morphology of PoPD with three dimensional (3D) networked dendritic superstructures having average diameter of 50–70 nm and several hundred meters of length.

8p kethamoi1 17-11-2019 20 0   Download

Polyaniline–NiFe2O4 nanocomposites (PANI–NiFe2O4) with different contents of NiFe2O4 (2.5, 5 and 50 wt%) were prepared via in situ chemical oxidation polymerization, while the nanoparticles nickel ferrite were synthesized by sol–gel method. The prepared samples were characterized using some techniques such as Fourier transforms infrared (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and thermogravimetric analysis (TGA). Moreover, the electrical conductivity and optical properties of the nanocomposites were investigated. Pure (PANI) and the composites containing 2.

8p trinhthamhodang1 16-11-2019 18 1   Download

Polythiophenes with various substituted hydrazone side groups were synthesized using a chemical oxidative coupling reaction. Analyses of IR and NMR spectra confirmed the expected structure of new synthesized polymers and confirmed suitability of the suggested synthetic route. Surface properties, morphology and thermal stability of the prepared polymers were studied by SEM and TGA methods. Two derivatives were found to have a good solubility in several water-miscible solvents. They can be used as active materials in electrochromic and electronic devices.

6p lamtan3547 04-11-2018 32 1   Download

The first part of this paper will be dedicated to the current developments in the organisation of patient care in hospitals, linked to the importance of a process oriented hospital information system. In the second part the consequences of an implementation process on the hospital structure will be analysed. Finally the basic functionalities necessary for an optimal process oriented hospital information system will be described.

136p hotmoingay 04-01-2013 49 3   Download

Within half a century, a new branch of mathematics mathematical theory of planning-formed and flourished due to economic urgently required to implement the optimal targets: most, least, the fastest, cheapest, best, ... today, the rapid development of electronic computer engineering have made ​​it possible to practice for design automation in many areas.

94p nguyencuongch 27-11-2012 105 9   Download

In this, the second volume of the two-volume review of carbonates in continental settings, we continue our survey of the important aspects of their formation and utilisation.Whereas the first volume emphasised the formation of carbonate sediments, covering the depositional settings, facies and sedimentological processes; this second volume examines the geochemistry, diagenesis, sequence stratigraphy of these deposits, along with some of the practical applications. The geochemistry of continental carbonates is discussed in depth in Chapter 1.

321p xunu1311 03-11-2012 64 7   Download