Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species

Chemosphere

Volumn 69, Issue 7, 2007, Pages 1144-1150

  Qasim, Mohammad ^a   Kholod, Yana ^b   Gorb, Leonid ^a,b   Magers, David ^c   Honea, Patricia ^c   Leszczynski, Jerzy ^a,b  

^a US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

^b JACKSON STATE UNIVERSITY   (United States)

^c MISSISSIPPI COLLEGE   (United States)

Author keywords

COSMO RS; Density functional theory; Ecologically important properties; Trinitrotoluene

Indexed keywords

APPROXIMATION THEORY; AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; IMPURITIES; IONIZATION POTENTIAL; PARAMETER ESTIMATION; QUANTUM THEORY; SOLUBILITY;

ECOLOGICALLY IMPORTANT PROPERTIES; TRINITROTOLUENE;

ENVIRONMENTAL ENGINEERING;

ENVIRONMENTAL CHEMICAL; TRINITROTOLUENE;

APPROXIMATION THEORY; AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; ENVIRONMENTAL ENGINEERING; IMPURITIES; IONIZATION POTENTIAL; PARAMETER ESTIMATION; QUANTUM THEORY; SOLUBILITY;

PHYSICOCHEMICAL PROPERTY; TRINITROTOLUENE;

ARMY; ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; POLLUTION; QUANTUM CHEMISTRY;

EID: 34548805002     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2007.03.067     Document Type: Article

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