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Since the fluoroalkyl chain ends possess a lower surface free energy compared with the main chain part, they energetically prefer to partition to the surface.
While Mo1-xAlxN solid solutions, without N-vacancies, energetically favor the wurtzite-type structure over the whole composition range, Mo1-xAlxN0.5(1+x) and Mo1-xAlxN0.5 solid solutions energetically prefer the cubic structure up to ∼45 and 65 at.% Al at the metal sublattice.
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According to our calculations, formation of Ta carbide precipitates is energetically preferred by trapping C impurity around Ta atom.
The atomic defects offer additional bond sites to the carbon atoms, making them energetically preferred for nucleation.
Maps of the energetically preferred configuration(s) spanning a wide range of phase fraction and relative interfacial energies are presented.
The adiabatic pathway between LE and twisted dimethylanilino-ICT minimum is energetically preferred to similar pathway between LE and dimethylamino-ICT minima.
As discussed above, energy optimization is of great importance to the nucleation of h-BN, and the defects, dislocations, and steps of graphene are energetically preferred.
Molecular docking studies confirmed that harmine intercalates between the base pairs of DNA structure but energetically prefers intercalation between GC base pairs.
The energetically preferred configuration for B12H4 is when the hydrogen atoms are attached to one of the two remaining outer short-bonded boron pairs in the B12H2.
On electrocatalysts with low hydrogen overpotential, such as platinum or nickel, the splitting of the (N2H3H -bond aN2H3H -bonde, the dehydrogenandon of thereforezine molecule is energetheally preferredehydrogenation
The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al.
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