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

Author： Roskop Luke   Fedorov Dmitri G.   Gordon Mark S.  

Publisher： Taylor & Francis Ltd

ISSN： 1362-3028

Source： Molecular Physics, Vol.111, Iss.9-11, 2013-07, pp. : 1622-1629

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