Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Journal of Physical Chemistry C

Volumn 119, Issue 41, 2015, Pages 23752-23766

  Vanpoucke, Danny E P ^a   Lejaeghere, Kurt ^a   Van Speybroeck, Veronique ^a   Waroquier, Michel ^a   Ghysels, An ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMECHANICS; CALCULATIONS; CHEMICAL BONDS; COMPUTATION THEORY; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELASTIC WAVES; EQUATIONS OF STATE; IMPORTANCE SAMPLING; MECHANICAL PROPERTIES; ORGANOMETALLICS; QUANTUM THEORY; STRUCTURAL OPTIMIZATION; STRUCTURAL PROPERTIES; VANADIUM COMPOUNDS; WAVE PROPAGATION;

FORCE FIELD DEVELOPMENT; HARMONIC APPROXIMATION; METALORGANIC FRAMEWORKS (MOFS); NUMERICAL INSTABILITY; PERIODIC DENSITY FUNCTIONAL THEORY; PLANE-WAVE BASIS SET; STRUCTURAL TRANSFORMATION; STRUCTURE OPTIMIZATION;

STRESSES;

EID: 84944409952     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b06809     Document Type: Article

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