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This work shows how a combined experimental/computational approach can give an accurate interpretion of the structural evolution and vibrational spectra of PPTA under strain, providing an effective method to rationalize structure/properties correlations on the basis of the peculiar intra and intermolecular interactions taking place in the fiber.
In smart learning environments, we need method to rationalize the way managing the resources.
3D-QSAR studies of some tricyclicpiperazinyl derivatives as farnesyltransferase inhibitors were performed by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) methods to rationalize the structural requirements responsible for the inhibitory activity of these compounds.
Here we employ quantum chemical methods to rationalize our experimental results on the ZnO:organic superlattices and determine the thermoelectric structure property relationships arising from the nanoscale layer-by-layer engineering of ZnO.
Our previous paper on Ba2In2O5 focused on the dry material and used DFT methods to rationalize the O spectra seen in this system.
In this paper we describe the design and methods of a trial aiming to rationalize antibiotic prescribing by decreasing this uncertainty and parental anxiety.
These methods are particularly useful for health service planners – and provide a means to rationalize their decision-making.
Here a method of rationalizing the DLO-derived yield-line patterns via a geometry optimization post-processing step is described.
In both cases drawing becomes a way to rationalize a sentimental image.
When we cheat, we have a tendency to rationalize the behavior.
As reported earlier, as a means to rationalize NIR data through chemometric analysis, PCA has been carried out.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com