Modeling flexibility in metal-organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions

Microporous and Mesoporous Materials

Volumn 163, Issue , 2012, Pages 215-220

  Garberoglio, Giovanni ^a   Taioli, Simone ^a,b,c  

^a UNIVERSITY OF TRENTO   (Italy)

^b INFN SEZIONE DI PERUGIA   (Italy)

^c UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Computer modeling; Density Functional Tight Binding method; Metal organic frameworks; Universal Force Field

Indexed keywords

BONDED INTERACTIONS; COMPUTATIONAL COSTS; COMPUTER MODELING; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DENSITY-FUNCTIONAL TIGHT-BINDING; DYNAMICAL PROCESS; METAL ORGANIC FRAMEWORK; MODELING FLEXIBILITY; SMALL MOLECULES; THEORETICAL INVESTIGATIONS; UNIT CELLS; UNIVERSAL FORCE FIELDS; VIBRATIONAL DENSITY;

CARBON DIOXIDE; HYDROGEN;

METHANE;

EID: 84864511418     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2012.07.026     Document Type: Article

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