JoVE Journal
Chemistry
Chemistry
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密度汎関数理論と力場分子動力学を用いた異種水/金属触媒インタ フェースのマルチ サンプリング
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Article
DOI:
10.3791/59284-v
•
10:52 min
•
April 12th, 2019
密度汎関数理論と力場分子動力学を用いた異種水/金属触媒インタ フェースのマルチ サンプリング
April 12th, 2019
•
Cameron J. Bodenschatz*1, Xiaohong Zhang*1, Tianjun Xie*1, Jeremy Arvay1,2, Sapna Sarupria1, Rachel B. Getman1
1Department of Chemical and Biomolecular Engineering, Clemson University, 2Davidson School of Chemical Engineering, Purdue University
* These authors contributed equally
Chapters
Summary
Please note that all translations are automatically generated.
Click here for the English version.
ここで提示されたプロトコルの目的は、生成し、平らな遷移金属表面での触媒活性種の周りの液体の水の分子の構成の軌跡をサンプルです。サンプル構成は、量子力学に基づく方法で構造の開始として使用できます。