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The theoretical values of the open circuit voltage Voc of the studied molecules range from 1.499 to 1.804 eV in the case of PC60BM and 0.425 to 0.73 eV in the case of PC71BM (Table 3), these values are sufficient for a possible efficient electron injection into LUMO of the acceptor.
The theoretical values of the open circuit voltage Voc of the studied molecules range from 1.499 to 1.804 eV in the case of PC60BM and 0.425 to 0.73 eV in the case of PC71BM, these values are sufficient for a possible efficient electron injection.
The average size of the cavities encapsulating the macrocyclic molecules range from 2.0 to 3.6 nm; the precise size depends on the cation present in the complex and on the identity and position of the substituent groups at the periphery of the macrocycle.
The molecules range from the simplest molecules of phenolic acid to more complex compounds (polymerized compounds), such as the flavonoids, lignins, and tannins [ 33, 34].
MCs are formed within seconds after initial TCR engagement by clustering of the TCR complex itself and various TCR proximal signaling molecules, range from 30-300nm in size [ 32], and are considered 'signaling hotspots' essential for T-cell activation [ 29, 32- 35].
The distances between the two Sγ atoms in the four molecules range from 3.6 to 5.9 Å, ruling out intramolecular disulfide bonds in the crystal structure; thus, the crystal structure represents the reduced form of the enzyme, as expected from the presence of reducing agents.
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Then they provided groups of computer scientists — all entrants in a competition called the DREAM Olfaction Prediction Challenge — with more than four thousand pieces of information about the molecules, ranging from their component atoms to their 3-D shapes.
The reorganization energy of organic molecules ranges from 0.1 to 0.3 eV.
ABCG2 plays roles in transporting both xenobiotics [37, 38] and diverse endogenous molecules, ranging from heme [39, 40] to urate [41] to riboflavin [38].
The prediction capabilities of individual QSAR models, measured by q ext 2 for the test set containing 2376 molecules, ranged from 0.572 to 0.659.
Some methods have been developed for predicting thermochemical properties of molecules, ranging from group/bond additivity, high-level theoretical calculations and quantitative structure property relationships (QSPR) methods.
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