Global ETD Search
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Showing 1 to 6 of 6 for “"Quantitative Structure-Property Relationships"”.
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Graphical Indices and their Applications
… (topological, chemical) indices in the study of Quantitative Structure-Activity Relationships (QSAR) and Quantitative Structure-Property Relationships (QSPR), as they have been shown to have strong correlations with the chemical properties of certain chemical compounds (i.e. boiling point, …
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Modeling and Prediction of Amorphous Solid Dispersion Formation Using a Molecular Descriptor
<p>Poor aqueous solubility of an active pharmaceutical ingredient (API) is a significant hurdle during drug development. Delivering a drug in its amorphous solid-state is a potential method to overcome this issue, since the amorphous form has increased apparent aqueous solubility. However, the …
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(i)chromatographic Methods For Solute Descriptor Determinations (ii)ruthenium Substrate-Catalyzed Growth Of Nickel Nitride Thin Films By Atomic Layer Deposition
… and by comparison with experimental solute property values. </p> <p> Quantitative structure property relationships were constructed for totally organic biphasic partition systems of different polarity containing ethanolamine as the base solvent. The models demonstrate high accuracy and are …
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Computational Study of Metal-Organic Frameworks for Gas Adsorption Applications
… for high tuneability and a large variety of MOF structures. This creates massive amounts of data relating to MOFs, which together with the computational techniques available, make the computational study of MOFs particularly useful for their rational design. Many computational techniques can be …
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Prediction of isobaric heat capacities of room temperature ionic liquids
… for novel, yet to be synthesised ILs; thus, property prediction from first principles is essential to unlock new developments in the rational design of ILs. The isobaric heat capacity (CP ) is an important thermodynamic property that quantifies the amount of heat needed to increase the …
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The development of a computation / mathematical model to predict drug absorption across the skin
… physicochemical properties and I or molecular structure parameters of the chemical compounds. A mu ilinear regression method is often used to fit available experimental data and such empirical models are referred to as quantitative structure-property relationships (QSPRs). Many QSPR models …