Results 31 to 40 of about 1,054,616 (313)
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
doaj +1 more source
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
doaj +1 more source
Mediterranean Journal of Chemistry, 2019 The non-halogenated pyruvic esters are essential compounds, considering that they exhibit particular properties, due to the proximity of two functional groups: carbonyl and ester.
S. Jorio +3 more
semanticscholar +1 more source
Electron localization effects on the low-temperature high-field magnetoresistivity of three-dimensional amorphous superconductors [PDF]
, 1998 he electrical resistivity ρ of three-dimensional amorphous superconducting films a-Mo3Si and a-Nb3Ge is measured in magnetic fields μ0H up to 30 T.
Samoilov, A. V. +2 more
core +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
Electron localization function for two-dimensional systems [PDF]
Physical Review B, 2008 The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute the ELF and demonstrate its usefulness for various physical 2D systems, focusing on semiconductor quantum dots ...
Rasanen, E., Castro, A., Gross, E. K. U.
openaire +2 more sources
The Journal of Chemical Physics, 2023 Computational study of electronic resonances is still a very challenging topic, with the phenomenon of dissociative electron attachment (DEA) being one of the multiple features worth investigating. Recently, we extended the charge stabilization method from energies to properties of conceptual density functional theory and applied this to metastable ...
Titeca, Charlotte +2 more
openaire +4 more sources
Dephasing time in graphene due to interaction with flexural phonons [PDF]
, 2014 We investigate decoherence of an electron in graphene caused by electron-flexural phonon interaction. We find out that flexural phonons can produce dephasing rate comparable to the electron-electron one.
Finkel'stein, Alexander M. +2 more
core +3 more sources