Fast and accurate electrostatics in metal organic frameworks with a robust charge equilibration parameterization for high-throughput virtual screening of gas adsorption

Journal of Physical Chemistry Letters

Volumn 4, Issue 18, 2013, Pages 3056-3061

  Kadantsev, Eugene S ^a   Boyd, Peter G ^a   Daff, Thomas D ^a   Woo, Tom K ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

charge equilibration; CO2 capture; force field; metal organic frameworks; partial atomic charges

Indexed keywords

ATOMIC CHARGE; CHARGE EQUILIBRATIONS; ELECTROSTATIC POTENTIALS; FORCE FIELDS; HIGH-THROUGHPUT SCREENING; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); STRUCTURAL BUILDING UNITS;

CARBON DIOXIDE; CARBOXYLATION; ELECTROSTATICS; FUNCTIONAL GROUPS; GAS ADSORPTION;

COPPER;

EID: 84884536528     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401479k     Document Type: Article

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