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According to our analysis of the energetic stability, chair configuration is not energetically the most favorable among the three considered configurations of one-side semihydrogenation.
At the C-rich surface, the structures seem to lose some energetic stability; however, all porous structures are still energetically favorable.
The enhancement of energetic stability is supported by the E form.
The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated.
So, we modeled the three-dimensional structure of the human SelM evaluating its energetic stability by molecular dynamics simulations.
The energetic stability and elastic properties are studied by calculating the formation energy, cohesive energy, and independent elastic constants.
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The existence of the polymorphic modifications indicates that the energetic stabilities of the two packing structures are very similar.
The carbon nanotube ZnO nanocontacts have high energetic stabilities and small energy gaps.
Tight-binding (TB) calculations show that the energetic stabilities of these carbon nanotori rely on their symmetries and tubular diameters closely.
These results implied that the variations in the relative energetic stabilities of HG bps are dominated by variations in the stabilities of WC bps, as demonstrated by a direct correlation between Δ GWC-HG and Δ G⧧WC-HG.
Using ab initio QM/MM MD method, the free energetic (FE) stability of neutral form (NF) glycine conformers was investigated.
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