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The behaviour could be rationalized through the dissociation mode concept based on a modified Henderson Hasselbalch relationship.
Various cations can be used to generate the cationized species, and highly specific cation cyclic oligomer interactions are apparent in the adducts with Na+, K+, NH4+ and H+: some of these can be rationalized through molecular modelling calculations.
Although in the case of 4 v this isomerization could be rationalized through an ester enolization pathway, this seems unlikely for other products.
The stereochemical outcome of the (S --tetramisole hydrochloride 5-catalyzed reactionS --tetramisolealized through the pretranS --tetramisolesembly shydrochloridee 3 b.
20 The variation in the computed J values can be rationalized through the extent of overlap between the densities of the Te lone pairs.
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The excellent proteasome inhibition by I-14 was rationalized through docking and molecular dynamics studies.
The binding mode of Cr2+ with the sensor was rationalized through experimental evidences.
The results are rationalized through simple mechanics assessments, leading to analytic expressions for the crack growth rate.
The observed microstructures were rationalized through the construction of a microstructure selection map for the Al-Ce binary system, which will be used to enable future alloy design.
Furthermore, the high inhibitory potency of 2f was rationalized through docking simulations in terms of interactions with a crystallographic model of the COX-1 binding site.
The spectral properties, especially the large Stokes shift and the geometry of the molecules at the ground and excited states had been rationalized through DFT and TDDFT studies.
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