文献
J-GLOBAL ID:201702214661943574
整理番号:17A1436835
水素引抜反応のための正確なポテンシャルエネルギー面XYG3二重ハイブリッド密度汎関数のベンチマーク研究【Powered by NICT】
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
著者 (4件):
Chen Jun
(Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China)
,
Su Neil Qiang
(Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, 200433, China)
,
Xu Xin
(Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, 200433, China)
,
Zhang Dong H.
(State Key Laboratory of Molecular Reaction Dynamics & Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China)
資料名:
Journal of Computational Chemistry
(Journal of Computational Chemistry)
巻:
38
号:
27
ページ:
2326-2334
発行年:
2017年
JST資料番号:
C0111B
ISSN:
0192-8651
CODEN:
JCCHDD
資料種別:
逐次刊行物 (A)
記事区分:
原著論文
発行国:
アメリカ合衆国 (USA)
言語:
英語 (EN)