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On the other hand, for M3 sites in adjacent sites Mo O V bonding is preferred, while there is no observed energetic preference for different ordering between adjacent M2 sites.
The static model calculations predict a strong energetic preference for single crystalline morphologies in the ordered L10 and disordered A1 phases.
The experimental results are rationalized using first-principles calculations that suggest an energetic preference for substituting Ti with Cr in sub-stoichiometric TiO2.
On Pt3Sn(111) the calculations show that CO binds only to Pt and not to the Sn, whereas OH has an energetic preference for the Sn sites.
By exposing the link between Mg/β′′ prismatic interfaces and the β′ structure, we propose that β′ phase formation is due to an energetic preference for an ordered arrangement of Mg and β′′.
There is a strong energetic preference for Mo O Mo and V O V interlayer bonding between adjacent M1 sites and also between adjacent M7 sites, leading to VO VO and MO MO chains perpendicular to the layers and bordering the heptagonal channels.
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To estimate an energetic preference of global chemical decomposition due to reaction (2), the CFE for geometry-optimized Sm−3 and Sem−3 nanoclusters were taken from [30, 33].
The energetic preference of each type of domain is predicted and the critical condition for the helix → cylinder domain transition is established.
The obtained results show energetic preference of some cluster-forming tendencies.
In our previous work on (C60 m(CH4) n the energetic preference of dimple sites appeared in form of a plateau in the calculated energy at (E) = 2 for the C60 trimer (and at (E) = 4 for the C60 tetramer).
One can observe very low interaction energies and no energetic preference regarding the adsorption site or orientation of the adsorbate.
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