Results 21 to 30 of about 223,340 (161)
Computational Analysis of Electrochemical Behavior and Fullerene-Based Adsorbents for Extraction of Acetamiprid [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2023 Using density functional methods, the results of the analysis of traditional adsorbents and adsorbents based on nanosized particles capable of trapping acetamiprid molecules in fruits and plants are presented.
Moslem Basij, Razieh Razavi
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Improved calculations of mean ionization states with an average-atom model
Physical Review Research, 2023 The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example, as an input to hydrodynamics simulations and Monte Carlo simulations.
Timothy J. Callow +2 more
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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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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 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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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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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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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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Electron Localization Function for Noncollinear Spins
Physical Review LettersUnderstanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the construction of modern density functional approximations.
Jacques K. Desmarais +4 more
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