Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110460
Abstract: Abstract Refractive index (RI) is a highly relevant property for the design of new polymeric materials for very specific applications in the telecommunications industry, medicine, and analytical chemistry, among many others. A particular case is… read more here.
Keywords: refractive index; qspr models; expert loop; methodology ... See more keywords
QSPR models for predicting the adsorption capacity for microplastics of polyethylene, polypropylene and polystyrene
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DOI: 10.1038/s41598-020-71390-3
Abstract: Microplastics have become an emerging concerned global environmental pollution problem. Their strong adsorption towards the coexisting organic pollutants can cause additional environmental risks. Therefore, the adsorption capacity and mechanisms are necessary information for the comprehensive… read more here.
Keywords: adsorption; adsorption capacity; organic pollutants; qspr models ... See more keywords
QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method
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DOI: 10.2174/1573409915666190227230744
Abstract: Aims and Objectives: QSPR models establish relationships between different types of structural information to their observed properties. In the present study the relationship between the molecular de-scriptors and quantum properties of cycloalkanes is represented. Materials… read more here.
Keywords: mlr models; molecular descriptors; properties cycloalkanes; genetic algorithm ... See more keywords
Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions
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DOI: 10.3390/ijms21155542
Abstract: Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were… read more here.
Keywords: comprehensive analysis; reaction; qspr models; analysis applicability ... See more keywords
QSPR Models for the Molar Refraction, Polarizability and Refractive Index of Aliphatic Carboxylic Acids Using the ZEP Topological Index
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DOI: 10.3390/sym13122359
Abstract: The molar refraction, polarizability, and refractive index for a series of monocarboxylic, dicarboxylic, and unsaturated monocarboxylic acids, having a symmetric or asymmetric structure, were investigated by the application of quantitative structure property relationship (QSPR) technique.… read more here.
Keywords: refraction polarizability; molar refraction; index; qspr models ... See more keywords