CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Journal of Physical Chemistry C

Volumn 118, Issue 23, 2014, Pages 12230-12240

  Borycz, Joshua ^a   Lin, Li Chiang ^b   Bloch, Eric D ^b   Kim, Jihan ^c   Dzubak, Allison L ^a   Maurice, Rémi ^a,d   Semrouni, David ^a   Lee, Kyuho ^b   Smit, Berend ^b   Gagliardi, Laura ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^d CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ISOTHERMS; CRYSTALLINE MATERIALS; CURVE FITTING; JAVA PROGRAMMING LANGUAGE; MONTE CARLO METHODS;

CARBON DIOXIDE ADSORPTION; CLASSICAL FORCE FIELDS; FORCE FIELD PARAMETERS; INTERACTION ENERGIES; METAL ORGANIC FRAMEWORK; PARAMETRIZATIONS; QUANTUM-MECHANICAL CALCULATION; SECOND ORDER PERTURBATION THEORY;

CARBON DIOXIDE;

EID: 84902449170     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp500313j     Document Type: Article

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