Density functional theory calculations for the microsolvation of M 3+-zwitterionic glycine complexes (M 3+ = Al 3+, Ga 3+, In 3+)

Chemical Physics Letters

Volumn 537, Issue , 2012, Pages 101-106

  Xu, Maojie ^a   Dou, Xiaoming ^b   Bu, Yuxiang ^c   Zhang, Yafei ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b UNIVERSITY OF SHANGHAI FOR SCIENCE AND TECHNOLOGY   (China)

^c SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES CALCULATION; GLYCINE COMPLEX; INNER SHELL; METAL CENTERS; MICRO-HYDRATION; MICROSOLVATION; OUTER SHELLS; SOLVATION SHELL; STERIC HINDRANCES; TRIVALENT METAL IONS; WATER LIGANDS;

CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; GALLIUM; HYDROGEN BONDS; LIGANDS; METAL IONS; SHELLS (STRUCTURES); SOLVATION;

AMINO ACIDS;

EID: 84861186451     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.04.019     Document Type: Article

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