Evaluation of force field performance for high-throughput screening of gas uptake in metal-organic frameworks

Journal of Physical Chemistry C

Volumn 119, Issue 6, 2015, Pages 3143-3152

  McDaniel, Jesse G ^a   Li, Song ^b   Tylianakis, Emmanouil ^c   Snurr, Randall Q ^b   Schmidt, J R ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b Northwestern University   (United States)

^c UNIVERSITY OF CRETE   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

GAS ADSORPTION; GASES; METAL-ORGANIC FRAMEWORKS; ORGANOMETALLICS; POLARIZATION; POROUS MATERIALS; VAN DER WAALS FORCES;

AB INITIO FORCE FIELDS; ERROR CANCELLATION; HIGH THROUGHPUT; HIGH THROUGHPUT SCREENING; ISOTHERM PREDICTION; NANO-POROUS MATERIALS; POLARIZATION INTERACTIONS; STANDARD FORCE FIELD;

PROBABILITY DISTRIBUTIONS;

EID: 84923136588     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511674w     Document Type: Article

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