HCO 3- formation from CO2 at high pH: Ab initio molecular dynamics study

Journal of Physical Chemistry B

Volumn 115, Issue 49, 2011, Pages 14683-14687

  Stirling, András ^a  

^a CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ENERGY BARRIERS; FREE ENERGY; HYDRATES; HYDRATION; MOLECULAR DYNAMICS; REACTION KINETICS; SPHERES;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; C-O BOND FORMATION; DESOLVATION; HIGH PH; HYDROXYL ION; METADYNAMICS; MOLECULAR LEVELS; REVERSE PATH; REVERSE REACTIONS; STRUCTURAL DIFFUSION;

CARBON DIOXIDE;

BICARBONATE; CARBON DIOXIDE; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PH;

BICARBONATES; CARBON DIOXIDE; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 83455213614     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2084204     Document Type: Article

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