Evaluation of basis sets with 11-electron analytic effective core potentials of gold for modeling molecular electronic devices

Journal of Physical Chemistry A

Volumn 109, Issue 37, 2005, Pages 8356-8360

  Hou, Shimin ^a   Li, Rui ^a   Qian, Zekan ^a   Zhang, Jiaxing ^a   Shen, Ziyong ^a   Zhao, Xingyu ^a   Xue, Zenquan ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC EQUIPMENT; ELECTRONIC STRUCTURE; GREEN'S FUNCTION; MOLECULES; PROBABILITY DENSITY FUNCTION;

EFFECTIVE CORE POTENTIALS (ECP); GOLD ATOMS; MOLECULAR ELECTRONIC DEVICES;

REACTION KINETICS;

EID: 25844523374     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp051188h     Document Type: Article

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