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The Ca vacancy (VCa), Ti vacancy (VTi) and Ca antisite (CaTi) are found to be energetically preferable.
Therefore, calculating Eform of each defective structure can give information about which vacancy is an energetically preferable structure.
This means that tri-vacancy is energetically preferable to be present in the configuration of 3V2BN rather than of 3V2NB.
Monolayer h-BN with more B vacancies is energetically preferable to be formed even under the same vacancy density.
Under condition B (TiO2, CaTiO3 and O2 are in equilibrium), PrTi defect is energetically preferable depending on the Fermi levels.
The calculation of Eform revealed that multi-vacancy with more B vacancies is energetically preferable to be formed even under the same vacancy density.
Similar(43)
In this concentration range, the Gibbs energy increases (from the both sides) and the mixing of these binary compounds becomes energetically not preferable.
This result marginally proves our assumption that at the nucleation of InAsSbP quaternary dots and pits, the surface diffusion of the antimony and phosphorus in opposite direction has to be energetically more preferable.
For all these 12 conformations of each configuration, the alkyl chain from C4′ to C14′ and from C2′′ to C8′′ was assumed to adopt an anti conformation, which is the energetically most preferable conformer [20].
As discussed in "Structure and Stability" section, since zigzag configuration of semihydrogenation is energetically more preferable than boat and chair configurations, it is more probable to obtain nonmagnetic semiconductor with zigzag configuration by direct one-side semihydrogenation to group-IV monolayers.
Clare and Kepert showed that para addition of two Br atoms to C60 is energetically more preferable than ortho addition by 5.1 kJ·mol−1 at the AM1 level.
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