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Quantum Crystallography: Exploring Electron Density and Interactions [PDF]
Structural DynamicsQuantum Crystallography (QC) is an evolving field that integrates quantum mechanics with crystallographic data analysis to achieve a more accurate and detailed description of molecular and solid-state structures.
Sylwia Pawledzio, Xioping Wang
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Image super-resolution inspired electron density prediction [PDF]
Nature CommunicationsPredicting ground-state electron densities of chemical systems has recently received growing attention in machine learning quantum chemistry, given their fundamental importance as highlighted by the Hohenberg-Kohn theorem.
Chenghan Li +3 more
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Revealing disorder parameter and deformation electron density using electron diffraction [PDF]
Nature CommunicationsLocal disorders of lattice, charge, orbital, and spin perturbate the electron density distribution in materials, profoundly influencing their properties.
Weixiao Lin +9 more
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Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
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The Uppsala Electron-Density Server [PDF]
Acta Crystallographica Section D: Biological Crystallography, 2004 The Uppsala Electron Density Server (EDS; http://eds.bmc.uu.se/) is a web-based facility that provides access to electron-density maps and statistics concerning the fit of crystal structures and their maps. Maps are available for approximately 87% of the crystallographic Protein Data Bank (PDB) entries for which structure factors have been deposited ...
Gérard J Kleywegt +2 more
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Ionospheric Electron Density Model by Electron Density Grid Deep Neural Network (EDG-DNN)
Atmosphere, 2023 Electron density (or electron concentration) is a critical metric for characterizing the ionosphere’s mobility. Shortwave technologies, remote sensing systems, and satellite communications—all rely on precise estimations of electron density in the ...
Zhou Chen +6 more
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Visualization of electronic density [PDF]
Computer Physics Communications, 2015 The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials.
Bastien Grosso +5 more
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Auroral E-region electron density gradients measured [PDF]
Annales Geophysicae, 2000 In the theory of E-region plasma instabilities, the ambient electric field and electron density gradient are both included in the same dispersion relation as the key parameters that provide the energy for the generation and growth of electrostatic ...
C. Haldoupis, K. Schlegel, G. Hussey
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Direct imaging of electron density with a scanning transmission electron microscope
Nature Communications, 2023 Recent studies of secondary electron (SE) emission in scanning transmission electron microscopes suggest that material’s properties such as electrical conductivity, connectivity, and work function can be probed with atomic scale resolution using a ...
Ondrej Dyck +8 more
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Measurement of electron temperature (Te) and electron density (ne) of ZnO RF plasma
Journal of Kufa-Physics, 2022 In this study, the ratio method between the two spectral lines was used to calculate the electron temperature (Te) and the density (ne) of argon gas for a zinc oxide (ZnO) cathode using the spectroscopic method.
Mustafa Haydar +1 more
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