Capturing the H2-metal interaction in Mg-MOF-74 using classical polarization

Journal of Physical Chemistry C

Volumn 118, Issue 39, 2014, Pages 22683-22690

  Pham, Tony ^a   Forrest, Katherine A ^a   McLaughlin, Keith ^a   Eckert, Juergen ^a   Space, Brian ^a  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; METAL-ORGANIC FRAMEWORKS; METALS; MOLECULES; NEUTRON SCATTERING; ORGANIC POLYMERS; ORGANOMETALLICS; POLARIZATION; QUANTUM THEORY; SORPTION;

CLASSICAL FORCE FIELDS; CLASSICAL SIMULATION; GRAND CANONICAL MONTE CARLO SIMULATION; ISOSTERIC HEATS OF ADSORPTIONS; POLARIZABLE POTENTIAL; POLARIZATION INTERACTIONS; QUADRUPOLE INTERACTIONS; QUANTUM MECHANICAL EFFECTS;

MONTE CARLO METHODS;

EID: 84907735611     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp508249c     Document Type: Article

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