Search
Search Results
-
Preparation and Structure-Property Regulation Mechanism of Reversible Thermochromic Polydiacetylene
The thermochromic mechanism and the structure-property regulation principle of reversible thermochromic polydiacetylene (PDA) materials have always...
-
Tetrapyrrole Macroheterocyclic Compounds. Structure–Property Relationships
AbstractIn this review, we generalize the research results obtained by Russian scientists in the last 10-15 years for porphyrins, related compounds,...
-
Structure-Property Relationship Analysis of D-Penicillamine-Derived β-Polythioesters with Varied Alkyl Side Groups
The ring-opening polymerization of heterocyclic monomers and the reversed ring-closing depolymerization of corresponding polymers with neutral...
-
Synthesis, Structure, and Property of Noncentrosymmetrical Coordination Polymer Based on Mixed Functional Ligands and Zinc Ions
AbstractOne 3 d -metal coordination polymer [Zn(Hspas)(Hpco)(H 2 O)] n ( 1 ) (NaH 2 spas = 5-sulfoisophthalic acid monosodium salt, Hpco =...
-
Data-driven approaches for structure-property relationships in polymer science for prediction and understanding
In this review, recent developments in data-driven approaches for structure-property relationships in polymer science are introduced. Understanding...
-
Synthesis, characterization and structure–property study of new push–pull carbazole materials
In the present work, we deal with some new organic materials having an extended conjugated electron system and providing tunable intramolecular...
-
Ammonium-Based Ionic Liquids: Cross-Validation of Energetics Using Solution Calorimetry, Quartz Crystal Microbalance, Quantum Chemistry, and Structure–Property Relationships
The solution enthalpies of tetra-methyl- and tetra-butyl-ammonium tetrafluoroborates were measured using solution calorimetry. The sublimation...
-
Review on thermochemistry of parabens: evaluation of experimental data with complementary measurements, structure–property correlations and quantum chemical calculations
Parabens (or esters of 4-hydroxybenzoic acid) are widely used as effective preservatives in cosmetic and pharmaceutical products. They are...
-
Analysis of Honeycomb and Sandwich Structure Compression Property and the Damage of Double Cell Wall
Sandwich structure is widely used in aviation field due to their high out-of-plane compression properties, shear properties, and outstanding energy...
-
Quantitative structure–property relationship (QSPR) modeling for evaluating fluorescence attributes across various aromatic heterocyclic compounds with ve-degree-based Sombor indices
Aromatic heterocyclic compounds have become highly sought-after for their diverse medicinal and biological uses. Their synthesis and adaptability...
-
Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes
The recent global pandemic by the outbreak of the SARS-CoV-2 virus caused about seven million deaths worldwide. The WHO approved the repurposing of...
-
Quantitative Structure-Property Relationship for Critical Temperature of Alkenes with Quantum-Сhemical and Topological Indices
AbstractQuantitative structure-property relationship (QSPR) is developed between critical temperature and molecular structural descriptors of...
-
Mechanism of calcium stearate deteriorating the wear resistance of UHMWPE: structure–property relationship
The flowability of Ultra-high molecular weight polyethylene (UHMWPE) is very poor so flow modification is needed to improve its processing...
-
A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship
Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added...
-
Revealing the Structure-Property Difference of Natural Rubber Prepared by Different Methods: Protein and Gel Content are Key Factors
Natural rubber (NR) is widely used in various fields including aerospace, military industry and transportation due to its superior elasticity and...
-
Structure–Property Model for Predicting the Cycloalkane Octane Ratings from the Topological Characteristics of Molecules
AbstractA nonlinear structure–property model is proposed to predict the octane ratings of alkyl-substituted isomeric hydrocarbons of a series of...
-
New insight into structure-property correlation of polyacrylonitrile precursor fibers and resultant carbon fibers
The high-quality polyacrylonitrile (PAN) precursor fibers are the prerequisite for manufacturing the high-performance carbon fibers. Ultrathin...
-
A three-dimensional Pb-centered coordination framework: crystal structure and electrochemiluminescent property
Rigid, dicarboxylic acid ligand 5-(4-carboxyphenyl)-1 H -pyrazole-3-carboxylic acid (H 3 L) has been synthesized and utilized for assembling a metal...
-
Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach
AbstractMolecular dynamics (MD) simulation with an ab initio numerical model is conducted to study the structure–property relationship of...
-
Structure, Property, and Performance of Catalyst Layers in Proton Exchange Membrane Fuel Cells
Catalyst layer (CL) is the core component of proton exchange membrane (PEM) fuel cells, which determines the performance, durability, and cost....
