Water in metal-organic frameworks: Structure and diffusion of H 2O in MIL-53(Cr) from quantum simulations

Molecular Simulation

Volumn 38, Issue 8-9, 2012, Pages 631-641

  Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

metal organic frameworks; quantum effects; water

Indexed keywords

BULK WATER; CLASSICAL LIMITS; DELOCALISATION; DYNAMICAL PROPERTIES; FREE SPACES; LOW LOADING; METAL ORGANIC FRAMEWORK; MOLECULAR MOBILITY; MOLECULAR VOLUME; NARROW PORES; NUCLEAR QUANTUM EFFECTS; PER UNIT; QUANTUM EFFECTS; QUANTUM MOLECULAR DYNAMICS; QUANTUM SIMULATIONS; ROTATIONAL MOTION; WATER MOLECULE;

LOADING; MOLECULAR DYNAMICS; MOLECULES; NANOPORES; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; WATER;

CHROMIUM;

EID: 84863711016     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.679620     Document Type: Article

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