A review on the application of molecular descriptors and machine learning in polymer design
Polymers are an important class of materials with vast arrays of physical and chemical
properties and have been widely used in many applications and industrial products …
properties and have been widely used in many applications and industrial products …
[HTML][HTML] New strategy for inducing surface anisotropy in polyimide films for nematics orientation in display applications
The operability of liquid crystal displays is strongly impacted by the orientation aspects of
nematics, which in turn are affected by the alignment layer surface features. In this work, two …
nematics, which in turn are affected by the alignment layer surface features. In this work, two …
Toward solvent selection for the extractive removal of pyridine from fuels using ionic liquids: A QSPR study
In the present study, the distribution of pyridine between the ionic liquid (IL)-rich phase and
hydrocarbon-rich phase has been predicted using the quantitative structure–property …
hydrocarbon-rich phase has been predicted using the quantitative structure–property …
A simple correlation for reliable prediction of intrinsic viscosity (limiting viscosity number) of different polymer-solvent combinations
MH Keshavarz, M Shafiee, BN Jazi - Fluid Phase Equilibria, 2022 - Elsevier
Intrinsic viscosity (limiting viscosity number) of a dilute polymer solution is one of the most
fundamental properties of polymers for solubility parameters calculation, determining the …
fundamental properties of polymers for solubility parameters calculation, determining the …
Prediction of Partition Coefficient of Carbamates using GA-MLR and GAANN Methods, and Comparison with Experimental Data
SA Moosavi, E Mohammadinasab… - Letters in Organic …, 2023 - ingentaconnect.com
In the present study, quantum mechanics calculations at the B3LYP theory level and 6-31G*
basis set were carried out to obtain the optimized geometry of carbamates. Then, a …
basis set were carried out to obtain the optimized geometry of carbamates. Then, a …
Building Up QSPR for Polymers Endpoints by Using SMILES-Based Optimal Descriptors
VO Kudyshkin, AP Toropova - QSPR/QSAR Analysis Using SMILES and …, 2023 - Springer
The general scheme of QSPR analysis of endpoints related to polymers is described. The
basic idea of the approach is building up a model of a polymer as a mathematical function of …
basic idea of the approach is building up a model of a polymer as a mathematical function of …
QSPR Models for Prediction of Redox Potentials Using Optimal Descriptors
K Nesměrák, AA Toropov - QSPR/QSAR Analysis Using SMILES and …, 2023 - Springer
The redox potential is an important physicochemical property widely used for the
characterization of chemical species, and, as a characteristic constant of a given chemical …
characterization of chemical species, and, as a characteristic constant of a given chemical …
Quasi-SMILES-Based Mathematical Model for the Prediction of Percolation Threshold for Conductive Polymer Composites
SA Behera, AP Toropova, AA Toropov… - QSPR/QSAR Analysis …, 2023 - Springer
The traditional method for creating conductive polymer composites (CPCs) involves mixing
carbon black, metal powder, or carbon fibre into a polymer matrix. Since the polymer matrix …
carbon black, metal powder, or carbon fibre into a polymer matrix. Since the polymer matrix …