Transferable Machine-Learning Model of the Electron Density [PDF]
ACS Central Science, 2018 The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework
Andrea Grisafi +5 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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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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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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Density functional method for nonequilibrium electron transport [PDF]
, 2002 We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias.
A. Brandt +89 more
core +4 more sources
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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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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A Useful Classification of Organic Reactions Based on the Flux of the Electron Density
Scientiae Radices, 2023 A useful classification of polar organic reactions in Forward Electron Density Flux (FEDF) and Reverse Electron Density Flux (REDF), based on the unambiguously analysis of the direction of the flux of the global electron density transfer (GEDT) at the ...
Luis R. Doming, M. Ríos‐Gutiérrez
semanticscholar +1 more source
A SYNTHESIS OF TEMPORAL VARIATIONS IN DOPPLER SPECTRA RECORDED AT A QUASI-VERTICAL INCIDENCE BY THE HF DOPPLER RADAR WITH SPACED RECEIVERS [PDF]
Radio Physics and Radio Astronomy, 2021 Purpose: The ionospheric channel is widely used for the communication, radio navigation, radar, direction finding, radio astronomy, and remote radio probing systems.
V. F. Pushin, L. F. Chernogor
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Modulating electron density of vacancy site by single Au atom for effective CO2 photoreduction
Nature Communications, 2021 The surface electron density significantly affects the photocatalytic efficiency, especially the photocatalytic CO 2 reduction reaction, which involves multi-electron participation in the conversion process.
Yuehan Cao +12 more
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