In silico calculation of acidity constants of carbonic acid conformers

Journal of Physical Chemistry A

Volumn 114, Issue 49, 2010, Pages 12914-12917

  Liu, Xiandong ^a   Lu, Xiancai ^a   Wang, Rucheng ^a   Zhou, Huiqun ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ACID DISSOCIATION; ACIDITY CONSTANTS; AQUEOUS ACIDS; CARBONATE SPECIES; CARBONIC ACIDS; CIS-TRANS; DISSOCIATION PROCESS; EXPERIMENTAL MEASUREMENTS; H-BONDING; H-BONDS; HYDRATION CHARACTERISTICS; IN-SILICO; LONG SIMULATION TIME; OXYGEN ATOM; PICOSECONDS; SIMULATION STUDIES;

ACIDITY; DEUTERIUM; DISSOCIATION; MOLECULAR DYNAMICS; ORGANIC ACIDS; OXYGEN;

CARBON DIOXIDE;

CARBONIC ACID;

ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; PH; STEREOISOMERISM;

CARBONIC ACID; HYDROGEN-ION CONCENTRATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; STEREOISOMERISM;

EID: 78650161610     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp106359v     Document Type: Article

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