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However, in HAADF images, the static atomic displacements of the atoms, because of the strain in the epitaxial layers, also play an important role in the observed contrast[26, 27].
Carboxylic acids of heterocycles containing a ring nitrogen atom usually melt at higher temperatures than those containing ring oxygen or sulfur atoms, because of hydrogen bonding.
Thus, a collection of identical atoms may, over time, be turned into a mixture of many kinds of atoms because of successive decays.
This condition has been difficult to simulate by conventional methods employing the link atoms because of the strong repulsion between the nearby link atoms.
In most cases, the estimation value and the standard value are in a good agreement and most errors are less than 20%, and the biggest estimation error occurs in the estimation of the radiative efficiency of fluorinated ethers which contains several carbon atoms because of the complicated structure of fluorinated ethers compared with hydrocarbon.
The superposition of the fragments yields minimal distances of the mapped atoms, because of the planarity of aromatic systems.
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Such a coarse-grained model corresponds to about ∼1/8 of the original number of non-hydrogen atoms, because on average each residue consists of 8 non-hydrogen atoms.
This reconstruction clearly decreases the average coordination number of the atoms because to form it atoms must be taken from 12-fold-coordinated bulk sites placed in 9-fold-coordinated surface sites.
In contrast, photochemical rearrangements proceed through a stepwise pathway with a biradical intermediate37,40,41,42. Aromatisation of the upper F2-diene ring of 3 is the driving force for the stepwise 2F transfer; the first F transfer is somewhat advantageous for the outer F atom because of its shorter C···F migration distance (C18 F2, 2.726 Å; Fig. 3b).
It deceases even more for Co2 atom because of the very small unoccupied d xy states.
The change of the adsorption site of Ag atom because of the pre-adsorption of H on Si(111 -7 111 -7y be due to the reconstruction of Si surface electronic structures induced by H.
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