Comparing van der Waals density functionals for CO 2 adsorption in metal organic frameworks

Journal of Physical Chemistry C

Volumn 116, Issue 32, 2012, Pages 16957-16968

  Rana, Malay Kumar ^a   Koh, Hyun Seung ^a   Hwang, Jinhyung ^a   Siegel, Donald J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENTHALPIES; AVERAGE ERRORS; CO-ORDINATIVELY UNSATURATED; DENSITY FUNCTIONALS; EXCHANGE CORRELATION ENERGY; EXPERIMENTAL DATA; GRADIENT-CORRECTED; LDA AND GGA FUNCTIONALS; METAL ORGANIC FRAMEWORK; SEMI-EMPIRICAL; VAN DER WAALS;

ADSORPTION; DENSITY FUNCTIONAL THEORY; ENTHALPY; THERMODYNAMICS; VAN DER WAALS FORCES;

CARBON DIOXIDE;

EID: 84865133849     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3051164     Document Type: Article

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