The relationship between binding models of TMA with furan and imidazole and the molecular electrostatic potentials: DFT and MP2 computational studies

Journal of Physical Chemistry A

Volumn 106, Issue 1, 2002, Pages 157-164

  Liu, Tong ^a   Sussman, Joel L ^a   Gu, Jiande ^a   Tan, Xiao Jian ^a,b   Zhu, Wei Liang ^a   Luo, Xiao Min ^a   Jiang, Hua Liang ^a   Ji, Ru Yun ^a   Chen, Kai Xian ^c   Silman, Israel ^c  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^b SINGAPORE POLYTECHNIC   (Singapore)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ELECTROSTATIC POTENTIALS;

BINDING ENERGY; CRYSTAL STRUCTURE; ELECTROSTATICS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

FURAN RESINS;

EID: 0037050573     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0113275     Document Type: Article

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