Results 31 to 40 of about 7,750,015 (291)
Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures
Crystals, 2013 Two barium phosphide halides, Ba2P7Br and Ba2P7I, were synthesized and structurally characterized by single crystal X-ray diffraction. Both compounds crystallize in the monoclinic space group P21/m (No. 11) and are isostructural to Ba2P7Cl.
Juli-Anna Dolyniuk, Kirill Kovnir
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Local density functional for the short-range part of the electron-electron interaction [PDF]
Physical Review B, 2004 7 pages, 3 ...
ZECCA L +3 more
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Electron States on the Rough GaAs (100) Surface, Formed by the Surface Acoustic Wave and Adsorbed Atoms [PDF]
Журнал нано- та електронної фізики, 2017 The theory of electron states is developed on the adsorbed surface of semiconductor which is bounded by the rough surface. The surface roughness are formed by both quasi-Rayleigh acoustic wave and adsorbed atoms.
Рњ.Ya.В Seneta +2 more
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Local representation of the electronic dielectric response function
Physical Review B, 2015 We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as "bond ...
Ge, Xiaochuan, Lu, Deyu
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Comparison Between Electride Characteristics of Li3@B40 and Li3@C60
Frontiers in Chemistry, 2021 Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li3 cluster inside the B40 and C60 cages namely, Li3@B40 and Li3@C60.
Prasenjit Das +2 more
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Electron localization function from density components [PDF]
Journal of Computational Chemistry, 2016 This work addresses the decomposition of the Electron Localization Function (ELF) into partial density contributions using an appealing split of kinetic energy densities. Regarding the degree of the electron localization, the relationship between ELF and its usual spin‐polarized formula is discussed.
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Molecules, 2019 The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
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, 2004 International audienceIn this work we introduce an electron localization function describing the pairing of electrons in a molecular system. This function, called "electron pair localization function," is constructed to be particularly simple to evaluate
Scemama, Anthony +5 more
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Bonding analysis of hydrogenated lithium clusters using the electron localization function [PDF]
, 2001 The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF clearly confirmed the hypothesis that each hydrogen atom added to the lithium cluster completely ...
Fuentealba Rosas, Patricio, Savin, A.
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AIP Advances, 2017 The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules.
Yosslen Aray
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