Application of quantum chemical approximations to environmental problems: Prediction of water solubility for nitro compounds

Environmental Science and Technology

Volumn 43, Issue 24, 2009, Pages 9208-9215

  Kholod, Yana A ^a   Muratov, Eugene N ^a,b   Gorb, Leonid G ^c   Hill, Frances C ^d   Artemenko, Anatoly G ^b   Kuz'min, Victor E ^b   Qasim, Mohammad ^d   Leszczynski, Jerzy ^a,d  

^a JACKSON STATE UNIVERSITY   (United States)

^b A V BOGATSKY PHYSICO CHEMICAL INSTITUTE   (Ukraine)

^c SpecPro Inc   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL TECHNIQUE; CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS; CONTAMINATED SOILS; COSMO-RS; ENVIRONMENTAL FATE; ENVIRONMENTAL PROBLEMS; EXPERIMENTAL VALUES; MEAN ABSOLUTE ERROR; NITRAMINES; NITRO COMPOUNDS; NITROSO; PREDICTIVE CAPABILITIES; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTUM CHEMICAL; REMEDIATION STRATEGIES; SOLUBILITY VALUE; UNSTABLE COMPOUNDS; WATER SOLUBILITIES;

AMINES; AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; ERRORS; INDUSTRIAL WASTES; RAPID SOLIDIFICATION; REMEDIATION; SOIL POLLUTION; SOLUBILITY; STRATEGIC PLANNING; SULFUR COMPOUNDS;

TERNARY SYSTEMS;

AMINE; ANISOLE DERIVATIVE; AROMATIC NITRO COMPOUND; NITRO DERIVATIVE; NITROGEN; WATER;

ENVIRONMENTAL FATE; INDUSTRIAL WASTE; NITROGEN COMPOUND; REMEDIATION; SOIL POLLUTION; SOLUBILITY; SOLVENT;

ARMY; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; ENVIRONMENT; ENVIRONMENTAL IMPACT; ERROR; INDUSTRIAL WASTE; PREDICTION; SOIL POLLUTION; SOLUBILITY; WATER CONTAMINATION;

ENVIRONMENTAL POLLUTANTS; MODELS, CHEMICAL; NITRO COMPOUNDS; QUANTUM THEORY; SOLUBILITY; WATER;

EID: 72849119797     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es902566b     Document Type: Article

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