The effects of electronic polarization on water adsorption in metal-organic frameworks: H 2O in MIL-53(Cr)

Journal of Chemical Physics

Volumn 137, Issue 5, 2012, Pages

  Cirera, Jordi ^a   Sung, Jeffrey C ^a   Howland, Porter B ^a   Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION OF WATER; ELECTRONIC POLARIZATION; HYDROXYL GROUPS; METAL ORGANIC FRAMEWORK; MOLECULAR ADSORPTION; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; POLARIZATION EFFECT; QUALITATIVE DIFFERENCES; RADIAL DISTRIBUTION FUNCTIONS; WATER ADSORPTION; WATER MODELS; WATER MOLECULE;

ADSORPTION; ENZYME INHIBITION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; POLARIZATION;

CHROMIUM;

CHROMIC OXIDE; CHROMIUM DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; MOLECULAR DYNAMICS; NANOPORE; THERMODYNAMICS;

CHROMIUM COMPOUNDS; HYDROGEN BONDING; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; NANOPORES; THERMODYNAMICS; WATER;

EID: 84864841048     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739254     Document Type: Article

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