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- W2034409240 abstract "Abstract An iterative optimization procedure for the localisation of adsorption sites of a guest molecule in a host system is proposed. The strategy uses quantum-mechanical and molecular-mechanical methods in a self-consistent manner. Important features are the ab initio quality of the geometry optimization, insight into the topography of the potential energy surface, and the `on the fly' refinement of force field parameters. Exemplary results are reported for the system thionine in zeolite NaY." @default.
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- W2034409240 date "1999-10-01" @default.
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- W2034409240 title "Ab initio localisation of adsorption sites in guest/host systems: application to the system thionine in zeoliteNaY" @default.
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- W2034409240 doi "https://doi.org/10.1016/s0009-2614(99)00878-7" @default.
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