Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules

Journal of Computational Chemistry

Volumn 26, Issue 1, 2005, Pages 35-47

  Yang, Zhong Zhi ^a   Gong, Li Dong ^a   Zhao, Dong Xia ^a   Zhang, Ming Bo ^a  

^a LIAONING NORMAL UNIVERSITY   (China)

Author keywords

Ab initio method; Electron density on MICC; Molecular intrinsic characteristic contour (MICC); Organic molecules; Potential acting on an electron in a molecule (PAEM)

Indexed keywords

CARRIER CONCENTRATION; IONIZATION; MACROMOLECULES; OLEFINS; STABILITY; VAN DER WAALS FORCES;

AB INITIO METHODS; ELECTRON DENSITY ON MICC; MOLECULAR INTRINSIC CHARACTERISTIC CONTOUR (MICC); ORGANIC MOLECULES; POTENTIAL ACTING ON AN ELECTRON IN A MOLECULE (PAEM);

QUANTUM THEORY;

ACETONE; ALKANE; DIMETHYL ETHER; ETHER DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THEORETICAL MODEL;

ACETONE; ALGORITHMS; ALKANES; COMPUTER SIMULATION; METHYL ETHERS; MODELS, CHEMICAL; MODELS, THEORETICAL;

EID: 11144352141     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20140     Document Type: Article

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