Toro-Labbe, Reaction force and electron localization function analysis of the metal chelation process in Mg(II)-thymine complex, Chem. Phys. Lett. 438 (2007) 93-98.Rincon E, Toro-Labbe A (2007) Chem Phys Lett 438:93–98Rincón E, Toro-Labbé A (2007) Chem Phys Lett 438:93–98...
The bonding in the D3h and C2v Fe3 (CO)12 isomers has been also investigated by topological analysis of the ELF function by Chevreau et al. [30]. The irreducible localization domains of the Fe3 (CO)12 isomers are displayed in Fig. 3. In the ELF picture, the complex appears as 12 ...
晶格常数是 3 3 25埃 K点设置是 15 15 1 请问楼主，您知道用如何用pwcond算输运吗？还有...
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Overthetwopastdecades,theanalysisofthegradientfield oftheElectronLocalizationFunction(ELF)hashelpedin understandingtheconceptofelectron-pairlocalizationin numerousmoleculesandsolids. [1–4] However,thelong-running debateovercriticsofELFaboutitsdefinitionsanditsphysical interpretationsisstillrelevant. [5–12] These...
Electron localization function (ELF) and the intrinsic reaction coordinate (IRC) pathways were used to understand the mechanism of this DA reaction.doi:10.1007/s11224-020-01662-1Afshari, ToobaMohsennia, MohsenSameti, Mahdi RezaeiSpringer USStructural Chemistry...
3f−i, the electron localization function (ELF), where the blue region represents almost no electron density, and the red region indicates high electron density in the structure. The N and O atoms participate in the delocalized π system of carbon, thus having a strong degree of localized ...
As shown by the electron localized function (ELF) in Fig. 6c, the electrons on the B-OD-Cu surface are more localized than that on Cu(111), which implies that the valence electrons of B-OD-Cu have difficulty moving randomly on the surface. In addition, based on crystal orbital Hamilton...
Overview of worldwide research on topological analysis of electron localization function (ELF) methodology. • Overview of the application of ELF to electronic structure and chemical in molecules. • Use of ELF to determine electronic structure, basin populations and bonding nature of H3N...HXeF...
需要从如何计算到如何做出图的过程，谢谢