Diffusion energy profiles in silica mesoporous molecular sieves modelled with the fragment molecular orbital method

Molecular Physics

Volumn 111, Issue 9-11, 2013, Pages 1622-1629

  Roskop, Luke ^a   Fedorov, Dmitri G ^b   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

fragment molecular orbital; mesoporous; silica nanoparticles

Indexed keywords

DISPERSION CORRECTION; FRAGMENT MOLECULAR ORBITAL; FRAGMENT MOLECULAR ORBITAL METHODS; MESOPOROUS; MESOPOROUS MOLECULAR SIEVES; MESOPOROUS SILICA NANOPARTICLES; RESTRICTED HARTREE-FOCK; SILICA NANOPARTICLES; DIFFUSION ENERGY;

MESOPOROUS MATERIALS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS;

MOLECULAR SIEVES;

EID: 84882449698     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.780102     Document Type: Article

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