Prediction of water adsorption in copper-based metal-organic frameworks using force fields derived from dispersion-corrected DFT calculations

Journal of Physical Chemistry C

Volumn 117, Issue 15, 2013, Pages 7519-7525

  Zang, Ji ^a   Nair, Sankar ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCESSIBLE VOLUME; ATOMISTIC SIMULATIONS; CHEMICAL BONDINGS; CLASSICAL FORCE FIELDS; COULOMBIC INTERACTIONS; DISPERSION-CORRECTED DENSITY FUNCTIONAL; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS);

ADSORPTION; ADSORPTION ISOTHERMS; CALCULATIONS; CHEMICAL BONDS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTRIC FIELDS; QUANTUM CHEMISTRY;

COPPER;

EID: 84876555338     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310497u     Document Type: Article

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