Modelling of structure and reactivity in zeolites
作者： C.R.A. Catlow , R.G. Bell , J.D. Gale , D.W. Lewis
DOI: 10.1016/S0167-2991(06)81877-X
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摘要: … [4] which, as we have noted, is based on a combination of molecular dynamics, Monte Carlo … using molecular dynamics, which are then docked into a framework using a Monte Carlo …
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