Presentation Information
[2C21]機械学習力場を援用する第一原理計算を用いた有機物修飾による酸素還元活性向上機構の解明
*Ryosuke Jinnouchi1, Saori Minami1, Karsai Ferenc2, Georg Kresse3 (1. Toyota Central R&D Labs., Inc., 2. VASP Software GmbH, 3. University of Vienna)
Keywords:
Oxygen Reduction Reaction,Machine Learning,Ab initio molecular dynamics