Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms

Journal of Physical Chemistry C

Volumn 115, Issue 11, 2011, Pages 4824-4836

  Watanabe, Taku ^a   Manz, Thomas A ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; ELECTRON DENSITIES; ELECTROSTATIC POTENTIAL ENERGY; EXCHANGE-CORRELATION FUNCTIONALS; FORCE FIELDS; HENRY'S CONSTANTS; ISOSTERIC HEAT OF ADSORPTION; LATTICE PARAMETERS; METAL ORGANIC FRAMEWORK; MOLECULAR ADSORPTION; MOLECULAR SIMULATIONS; NANOPOROUS CRYSTALS; NANOPOROUS MATERIALS; PLANE WAVE DENSITY FUNCTIONAL THEORY; POINT CHARGE; POINT CHARGE MODELS;

COMPUTER SIMULATION; CRYSTAL STRUCTURE; ELECTROSTATICS; GAS ADSORPTION; ISOTHERMS; POROUS MATERIALS; QUANTUM CHEMISTRY; ZINC;

DENSITY FUNCTIONAL THEORY;

EID: 79952847464     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp201075u     Document Type: Article

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