Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations

Dynamic heterogeneity and collective motion in star polymer melts

(2020) Jinpeng Fan et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Renormalization for Coarse‐Graining Polymers with Different Fragilities: Predictions from the Generalized Entropy Theory

(2020) Wen‐Sheng Xu et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Glass transition temperature from the chemical structure of conjugated polymers

(2020) Renxuan Xie et al.   Nature Communications

Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate)

(2020) Nazila Golmohammadi et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Role of Cohesive Interaction in Mechanical Behavior of a Glassy Polymer

(2020) Amirhadi Alesadi et al.   MACROMOLECULES

From chemical structure to quantitative polymer properties prediction through convolutional neural networks

(2020) Luis A. Miccio et al.   POLYMER

Molecular Dynamics Study of Glass Formation in Polymer Melts with Varying Chain Stiffness

(2020) Wen-Sheng Xu et al.   MACROMOLECULES

Localizing and quantifying the intra-monomer contributions to the glass transition temperature using artificial neural networks

(2020) Luis A. Miccio et al.   POLYMER

Understanding Activation Volume in Glass-Forming Polymer Melts via Generalized Entropy Theory

(2020) Wen-Sheng Xu et al.   MACROMOLECULES

Coarse-grained modeling of nanocellulose network towards understanding the mechanical performance

(2020) Zhaofan Li et al.   Extreme Mechanics Letters

Energy renormalization for coarse-graining polymers having different segmental structures

(2019) Wenjie Xia et al.   Science Advances

Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid

(2018) Wenjie Xia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers

(2018) Min Chen et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity

(2018) Jake Song et al.   MACROMOLECULES

A comparative study of thermodynamic, conformational, and structural properties of bottlebrush with star and ring polymer melts

(2018) Alexandros Chremos et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of flexibility and branching of side chains on the mechanical properties of low-bandgap conjugated polymers

(2018) Fumitaka Sugiyama et al.   Polymer Chemistry

QSPR modelling for prediction of glass transition temperature of diverse polymers

(2018) P.M. Khan et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

(2017) Andrew G. Mercader et al.   INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION

Influence of Cohesive Energy on the Thermodynamic Properties of a Model Glass-Forming Polymer Melt

(2016) Wen-Sheng Xu et al.   MACROMOLECULES

Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure–property relationships

(2016) Andrew G. Mercader et al.   MATERIALS CHEMISTRY AND PHYSICS

Quantitative relations between cooperative motion, emergent elasticity, and free volume in model glass-forming polymer materials

(2015) Beatriz A. Pazmiño Betancourt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modeling of photooxidative degradation of aromatics in water matrix; combination of mechanistic and structural-relationship approach

(2014) Daria Juretic et al.   CHEMICAL ENGINEERING JOURNAL

Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based Polymers

(2014) David D. Hsu et al.   Journal of Chemical Theory and Computation

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS

(2014) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Statistical mechanics of glass

(2014) John C. Mauro et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

The Influence of Hydrogen Bonding Side-Groups on Viscoelastic Behavior of Linear and Network Polymers

(2014) Christopher L. Lewis et al.   MACROMOLECULES

Capillary adhesion at the nanometer scale

(2014) Shengfeng Cheng et al.   PHYSICAL REVIEW E

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

(2013) Lucky Ahmed et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

The relationship between the degree of branching and glass transition temperature of branched polyethylene: experiment and simulation

(2013) Xiang Luo et al.   Polymer Chemistry

Glass Transition Thermodynamics and Kinetics

(2013) Frank H. Stillinger et al.   Annual Review of Condensed Matter Physics

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP

(2010) M.A. Turabekova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

4D-QSAR: Perspectives in Drug Design

(2010) Carolina H. Andrade et al.   MOLECULES

Role of Branching Architecture on the Glass Transition of Hyperbranched Polyethers

(2009) Qi Zhu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and Mobility of Poly(ethylene terephthalate): A Molecular Dynamics Simulation Study

(2009) Hossein Eslami et al.   MACROMOLECULES