quantitative structure-property relationship (QSPR
Quantitative structure property relationship (QSPR) model for predicting acidities of ketones
... group in 22 generates a stronger induced electron with- drawing effect on the enolate ion than the para-chloro group in 21 does, and hence 22 is more acidic than 21. The steric effect reflected by Hmin is exemplified by ...
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Development of a nano-QSPR model to predict band gaps of spherical metal oxide nanoparticles
... a quantitative structure – property relationship (QSPR) model, highlighting the in fl uence of crystalline type and material size, was developed to predict the band gap of metal oxide ...
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Modeling of linear and nonlinear quantitative structure property relationships of the aqueous solubility of phenol derivatives
... Abstract: Quantitative structure–solubility relationships (QSSR) are considered as a type of Quantitative structure–property relationship (QSPR) study in which aqueous ...
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Quantitative structure-property relationship modelling of distribution coefficients (logD7.4) of diverse drug by sub-structural molecular fragments method
... Quantitative structure-property relationship (QSPR) for estimating the distribution coefficients (logD ...the QSPR method. Finally, a QSPR model is selected based on ...
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Formulation of Aqueous Dispersions of PEKK by a Quantitative Structure Property Relationship Approach and Application to Thermoplastic Sizing on Carbon Fibers
... Abstract: The development of formulations for thermoplastic sizing on carbon fibers requires water dispersions of small polymer particles (< 20 µm). PolyEtherKetoneKetone (PEKK) is a high-performance polymer used as a ...
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QSPR Studies of Non Cyclic Polyether
... a Quantitative Structure Property relationship (QSPR) study on a large set of Podands (non cyclic polyether) using a combination of topological indi- ...linear relationship ...
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2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods
... multidimensional quantitative structure activity / property relationship (QSAR / QSPR) can increase the interpretability and predict the activity / property of new organic ...
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Quantitative structure–property relationship studies for the prediction of the vapor pressure of volatile organic compounds
... The vapor pressure of different compounds can be predicted from their for- mula and even unknown compounds can be identified using this method. In gen- eral, QSPR models attempt to predict the vapor pressure of a ...
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Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method
... predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty ...predictive QSPR ...
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Predeiction of ∆H0f(gas) ,∆H0f(Liq) of Amines Derivatives Using chemometrics (A Quantitative Structure-Property Relationship Study)
... Applicability domain (AD) determines the degree of generalization of an obtained predictive model. The AD is an important tool for reliable application of a QSPR model. This study reports that the AD can be easily ...
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QSPR Analysis with Curvilinear Regression Modeling and Topological Indices
... molecular structure obtained using molecular graph ...for QSPR, QSAR and structural design in chemistry, nanotechnology, and ...the QSPR (Quantitative Structure-Property ...
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Exploring the Intrinsic Piezofluorochromic Mechanism of TPE An by STS Technique
... piezofluorochromic property of AIE materials was suggested to be resulted from the substantial alternation of π-π overlap, the change of intermolecular packing modes or the trans- formation from amorphous state to ...
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3D QSAR OF N SUBSTITUTED IMIDAZOLES AS ANTIFUNGAL AGENTS
... Di Santo et al. [10] reported a quantitative pharmacophore model for antifungal azoles. The program Catalyst was applied to develop the pharmacophore model. The model constituted by the coordination feature, two ...
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Quantitative structure-toxicity relationship modeling of organic compounds and nanoparticles
... were shown to have noticeably different cellular location and behavior in biological systems [60]. However, the lack of knowledge on the adverse effect of carbon nanotubes on biological systems and human has impeded the ...
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The relationship between capital structure and ownership structure
... Results are also in the favour of the paper, as there is positive relationship of dividends with the standards and tools of organization for the capital structures and investments. To map out a standard for ...
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A Concise Review on the Significance of QSAR in Drug Design
... is Quantitative Structure Activity Relationship (QSAR) which is a widely used statistical tool that correlates the structure of a molecule to a biological activity as a function of molecular ...
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Search | Preprints
... The main task of the QSPR/QSAR at this period was to establish correlation between an endpoint and descriptor for a set of substances. Criteria of quality of those models were (i) the total number of compounds in ...
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Relationship between topological indices and thermodynamic properties and of the monocarboxylic acids applications in QSPR
... Quantitative structure- activity relationship (QSAR) are mathematical models designed for the correlation of various types of biological activity, chemical reactivity, equilibrium, physical and ...
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Solvent effects on the structure-property relationship of anticonvulsant hydantoin derivatives: A solvatochromic analysis
... The first parameter in analyzing the biological activity of a compound is lipophilicity. Lipophilicity governs the transport in vivo and through membranes. It may also influence the formation of a complex between a com- ...
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Probing the structure property composition relationship in organic inorganic tri halide perovskites
... absorption, photoluminescence and HOMO level, which provide experimental evidence for the creation of cation vacancies in the crystal structure and for the ability to tune the properties of the perovskite by ...
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