Ab initio simulations of the effects of nanoscale confinement on proton transfer in hydrophobic environments

Journal of Physical Chemistry B

Volumn 115, Issue 37, 2011, Pages 10826-10835

  Habenicht, Bradley F ^a   Paddison, Stephen J ^a  

^a University of Tennessee Knoxville   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; DISSOCIATION; FLUORINE; HYDROGEN; HYDROGEN BONDS; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULES; NANOSTRUCTURED MATERIALS; NANOTECHNOLOGY;

AB INITIO MOLECULAR DYNAMICS; AB INITIO SIMULATIONS; DELOCALIZED CHARGE DISTRIBUTION; DOMINANT FACTOR; FLUORINE ATOMS; FUNCTIONALIZED; HYDROGEN BONDING NETWORK; HYDROPHOBIC ENVIRONMENT; INNER WALLS; ISOLATED CLUSTER; NANOSCALE CONFINEMENT; NEGATIVE CHARGE; PROTON DISSOCIATION; SULFONATE GROUPS; SULFONIC ACID GROUPS; WATER MOLECULE;

PROTONS;

EID: 80052861227     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp205787f     Document Type: Article

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