A combined QM/MM molecular dynamics simulations study of nitrate anion (NO3-) in aqueous solution

Journal of Physical Chemistry A

Volumn 110, Issue 47, 2006, Pages 12918-12926

  Tongraar, Anan ^a   Tangkawanwanit, Piyawan ^a   Rode, Bernd Michael ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDRATION; HYDROGEN BONDS; NEGATIVE IONS; QUANTUM THEORY; SOLUTIONS;

DYNAMICAL INFORMATION; HYDROGEN-BOND INTERACTIONS; MOLECULAR MECHANICS;

NITRATES;

ANION; NITRATE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

ANIONS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; NITRATES; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 33846105021     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064779w     Document Type: Article

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