Molecular acidity: A quantitative conceptual density functional theory description

Journal of Chemical Physics

Volumn 131, Issue 16, 2009, Pages

  Liu, Shubin ^a   Schauer, Cynthia K ^b   Pedersen, Lee G ^b,c  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

^b University of North Carolina at Chapel Hill   (United States)

^c NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCURATE PREDICTION; ATOMIC ORBITAL; CONCEPTUAL DENSITY FUNCTIONAL THEORY; CONVENTIONAL METHODS; DENSITY-FUNCTIONAL APPROACH; ILLUSTRATIVE EXAMPLES; LINEAR CORRELATION; MAIN GROUP; MOLECULAR ELECTROSTATIC POTENTIALS; REACTIVITY PROPERTIES; THERMODYNAMIC CYCLE; WATER COMPLEXES;

ACIDS; ARCTIC ENGINEERING; FLUORINE CONTAINING POLYMERS; THERMODYNAMIC PROPERTIES; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

ACID; TRANSITION ELEMENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; PH; QUANTUM THEORY; REPRODUCIBILITY; THERMODYNAMICS;

ACIDS; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS; TRANSITION ELEMENTS; WATER;

EID: 72049109204     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3251124     Document Type: Article

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