A Computationally Informed Unified View on the Effect of Polarity and Sterics on the Glass Transition in Vinyl-based Polymer Melts

Determining glass transition in all-atom acrylic polymeric melt simulations using machine learning

(2023) Atreyee Banerjee et al.   JOURNAL OF CHEMICAL PHYSICS

Cooperative Intramolecular Dynamics Control the Chain-Length-Dependent Glass Transition in Polymers

(2022) Daniel L. Baker et al.   Physical Review X

Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts

(2022) F. Demydiuk et al.   JOURNAL OF CHEMICAL PHYSICS

Glass transition of random heteropolymers: A molecular dynamics simulation study in melt, in water, and in vacuum

(2022) Tianyi Jin et al.   POLYMER

Glass transition temperature from the chemical structure of conjugated polymers

(2020) Renxuan Xie et al.   Nature Communications

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

(2020) Wen-Sheng Xu et al.   MACROMOLECULES

Chain flexibility and glass transition temperatures of poly(n-alkyl (meth)acrylate)s: Implications of tacticity and chain dynamics

(2020) Tianyu Li et al.   POLYMER

Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols

(2019) Saber Mirzaei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revisiting the Anionic Polymerization of Methyl Ethacrylate

(2017) Justin G. Kennemur et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Glass transition of polymers in bulk, confined geometries, and near interfaces

(2017) Simone Napolitano et al.   REPORTS ON PROGRESS IN PHYSICS

Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study

(2014) Guozhen Zhang et al.   Journal of Chemical Theory and Computation

Statistical mechanics of glass

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

Theoretical perspective on the glass transition and amorphous materials

(2011) Ludovic Berthier et al.   REVIEWS OF MODERN PHYSICS

Molecular dynamics simulations of glassy polymers

(2010) Jean-Louis Barrat et al.   Soft Matter

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

(2009) İ. Değirmenci et al.   MACROMOLECULES

Ab Initio Study of Acrylate Polymerization Reactions: Methyl Methacrylate and Methyl Acrylate Propagation

(2008) Xinrui Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the potential energy landscape of glass-forming systems: from inherent structures via metabasins to macroscopic transport

(2008) Andreas Heuer   JOURNAL OF PHYSICS-CONDENSED MATTER