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A biased Monte Carlo scheme for zeolite structure solution (1999)

Falcioni, Marco ; Deem, Michael W.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 110 (1999), S. 1754-1766

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo. © 1999 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.477812

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