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   Articles with "electron densities" as a keyword



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Correlation between Na/K ratio and electron densities in blood samples of breast cancer patients

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recommendations! Published in 2018 at "BioMetals"

DOI: 10.1007/s10534-018-0118-2

Abstract: The main purpose of this study was to investigate the relationship between the electron densities and Na/K ratio which has important role in breast cancer disease. Determinations of sodium and potassium concentrations in blood samples… read more here.

Keywords: electron densities; blood samples; breast cancer;

Electron densities over Si and O atoms of tetrahedra and their impact on Raman stretching frequencies and Si-NBO force constants

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recommendations! Published in 2017 at "Chemical Geology"

DOI: 10.1016/j.chemgeo.2016.11.022

Abstract: Abstract Systematics of Si O Raman stretching frequencies in the range 800–1200 cm − 1 , and Si 2p and O 1s XPS binding energies (BE) are examined for a large number of alkali and alkaline earth… read more here.

Keywords: chemical shifts; stretching frequencies; xps chemical; force constants ... See more keywords

Learning models for electron densities with Bayesian regression

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recommendations! Published in 2018 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2018.03.029

Abstract: Abstract The Hohenberg-Kohn theorems posit the ground state electron density as a property of fundamental importance in condensed matter physics, finding widespread application in much of solid state physics in the form of density functional… read more here.

Keywords: learning models; physics; densities bayesian; models electron ... See more keywords

Unraveling the Synergistic Mechanism of Ir Species with Various Electron Densities over an Ir/ZSM-5 Catalyst Enables High-Efficiency NO Reduction by CO.

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recommendations! Published in 2024 at "Environmental science & technology"

DOI: 10.1021/acs.est.4c02346

Abstract: Selective catalytic reduction using CO as a reducing agent (CO-SCR) has exhibited its application potential in coal-fired, steel, and other industrial sectors. In comparison to NH3-SCR, CO-SCR can achieve synergistic control of CO and NO… read more here.

Keywords: catalyst; scr; zsm catalyst; reduction ... See more keywords

The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities

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recommendations! Published in 2019 at "RSC Advances"

DOI: 10.1039/c9ra01403a

Abstract: The QTAIM topological analysis of the calculated electron densities in oxyanionic crystals revealed the covalency criteria for metal–oxygen and hydrogen bonds. read more here.

Keywords: topological analysis; oxyanionic crystals; nature chemical; qtaim topological ... See more keywords
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Averaged electron densities of the helium-like atomic systems

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recommendations! Published in 2020 at "Journal of Mathematical Physics"

DOI: 10.1063/1.5129026

Abstract: Different kinds of averaging of the wavefunctions/densities of the two-electron atomic systems are investigated. Using several fully three-body methods of variational and direct types, the ground state wave functions Ψ of the helium-like atomic systems… read more here.

Keywords: atomic systems; wave functions; like atomic; calculated numerically ... See more keywords

Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography

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recommendations! Published in 2025 at "IUCrJ"

DOI: 10.1107/s2052252525001721

Abstract: The development of quantum crystallography depends on the availability of reliable theoretical electron densities. This work demonstrates a non-negligible code dependence of these densities and warns against their blind use. read more here.

Keywords: code dependence; electron densities; quantum crystallography;

Determination of effective atomic numbers and electron densities for some synthesized triazoles from the measured total mass attenuation coefficients at different energies

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recommendations! Published in 2019 at "Canadian Journal of Physics"

DOI: 10.1139/cjp-2017-0923

Abstract: The effective atomic numbers and electron densities of some synthesized triazoles were determined using the experimental values of total mass attenuation coefficients at 13.93, 17.77, 26.34, and 59.54 keV photon energies. The measurements were performed… read more here.

Keywords: effective atomic; electron densities; densities synthesized; synthesized triazoles ... See more keywords

Effects of a nuclear-disturbed environment on electromagnetic wave propagation through the atmosphere.

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recommendations! Published in 2023 at "Optics express"

DOI: 10.1364/oe.475466

Abstract: This paper investigates the effects of a nuclear-disturbed environment on the transmission of electromagnetic (EM) waves through the atmosphere. An atmospheric nuclear detonation can produce heightened free electron densities in the surrounding atmosphere that can… read more here.

Keywords: effects nuclear; detonation; free electron; electron densities ... See more keywords