[K202-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-2pm-01] Development of cat-GRRM/MC/MD method realizing the process of crosslinked network structure formation using molecular catalysts

^○YINGXIAO XI¹, Hironobu Fukuzawa¹, Shoji Fukunaga¹, Gota Kikugawa², Naoki Kishimoto¹ (1. Department of Chemistry, Tohoku University , 2. Institute of Fluid Science, Tohoku University)

[Lang.] English

Keywords: Molecular Dynamics, Quantum chemical calculation, Chemical reaction simulation, Network polymer, Catalytic effect