Polymer modelling and computational chemistry is to study the structure, properties, and behavior of polymer materials using simulation calculations. By modeling and theoretical calculations of polymer systems, the relationship between the microscopic molecular behavior and macro material properties of polymer materials is revealed. This project aims to comprehensively use various simulation and computational chemistry methods, including molecular dynamics, quantum chemistry calculations, density functional theory, numerical simulations, etc., to study the physical and chemical properties of polymers, such as polymerization reaction kinetics, polymer condensed phases, phase transition of liquid crystal polymers, and mechanical properties of complex polymers. With the rise of AI technology, we have also made further attempts in AI for Polymers, including machine learning of polymerization reaction kinetics (Kinformer) and machine learning potential energy combined with molecular dynamics method of DFT (DFT-ML/MD)
