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The hydrogen bonding character of the amide N H group of the dibenzoylhydrazine seems to play a critical role in the appearance of the biological activity.
We have performed characterization on the relaxed geometry structure, bonding character, and band alignment of the Cu-doped CdSeTe QDs based on rigorous ab initio calculations.
In this context, we have performed ab initio DFT calculations to determine the atomic structure, work of separation, and bonding character of the Fe 001)/Fe3O4(001) interface.
We discuss three distinct examples of epitaxy of materials that are very dissimilar in lattice parameter, crystal structure, bonding character and hence properties.
We employ Blackman diagram, as well as Pugh and Pettifor criteria, to derive trends in elastic anisotropy, bonding character and brittleness vs. ductility.
Density functional theory (DFT) calculation was used to analysis the bonding character between the carbon and the LiFePO4 particle and to investigate the formation mechanism of Fe3+.
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The trend of such odd/even alternation can be explained based on concepts of bonding characters, energy differences, electron affinities, and incremental binding energies.
The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.
Analysis in terms of the relaxed atomic and electronic structures and bonding characters showed that aluminum zinc bonds have a metallic character in both grain boundary and free surface environments.
From Table 3 it has been noted that there are two different topological distribution of ρ, which indicates the electrode materials exhibit two different bonding characters.
As in Strindberg's original, the play is structured as a dance of death (to use another Strindberg title) between two fatally mismatched, inextricably bonded characters.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com