标题
作者
作者:Li, XT (Li, Xiao-Tian)[1,2 ]; Yang, XB (Yang, Xiao-Bao)[1,2,3 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2,3 ]
期刊信息
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文献类型:Article
摘要
We have developed an extended distance matrix approach to study the molecular geometric configuration through spectral decomposition. It is shown that the positions of all atoms in the eigen-space can be specified precisely by their eigen-coordinates, while the refined atomic eigen-subspace projection array adopted in our approach is demonstrated to be a competent invariant in structure comparison. Furthermore, a visual eigen-subspace projection function (EPF) is derived to characterize the surrounding configuration of an atom naturally. A complete set of atomic EPFs constitute an intrinsic representation of molecular conformation, based on which the interatomic EPF distance and intermolecular EPF distance can be reasonably defined. Exemplified with a few cases, the intermolecular EPF distance shows exceptional rationality and efficiency in structure recognition and comparison. Published by AIP Publishing.
关键词
KeyWords Plus:CRYSTAL-STRUCTURE PREDICTION; 3D CHEMICAL STRUCTURES; DISTANCE MATRICES; GLOBAL MINIMUM; SIMILARITY; CLUSTERS; FILES; ALGORITHM; SMILES
作者信息
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:zhaoyj@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical