[A204-3am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A204-3am-08] Hybrid quantum-classical simulation of extreme pressure additive TCP and iron oxide film under high pressure

^○Sota Hayashi¹, Shuji Ogata¹, Masayuki Uranagase¹ (1. Nagoya Institute of Technology)

[Lang.] Japanese

Keywords:DFT, Hybrid quantum-classical method, Extreme pressure additive, High pressure liquid, Free-energy barrier