特集「吸着・表面反応研究の最前線」
GRRMプログラムの固体・表面反応解析への展開
キーワード:
surface reaction,
crystal structure,
automated reaction path search,
computational chemistry,
kinetic simulation
2023 年 66 巻 6 号 p. 354-359
詳細
2023 年 66 巻 6 号 p. 354-359
The GRRM program is a computational program for automated chemical reaction path search. The Artificial Force Induced Reaction (AFIR) method implemented in the GRRM program enables automatic reaction path searches for gas and liquid phase reactions. Recently, the AFIR method has been extended to solid phase systems such as crystals and surfaces. This article reviews applications of the AFIR method to crystal structure prediction and surface reactions.
