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- W2022926412 abstract "Abstract Experimental studies on the AlPO4-15 sieve are combined with theoretical analyses of the charge partitioning between the sieves and different (water, ammonium, i-propylamine) template molecules (TM) to ascertain the ionic character of the interactions occurring between the different partners. Positions of the TM protons are optimized using ab initio periodic Hartree-Fock calculations under fixed positions of the non-hydrogen atoms obtained by XRD. The critical points of the Xtemp-H…Osieve(X=N, O) hydrogen bonds as well as of the Al-O bonds of the experimental electron density are compared to the ones computed at different theory levels." @default.
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- W2022926412 date "2004-01-01" @default.
- W2022926412 modified "2023-09-25" @default.
- W2022926412 title "Similarities between atomic properties in dense and open aluminophosphate sieves" @default.
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- W2022926412 doi "https://doi.org/10.1016/s0167-2991(04)80633-5" @default.
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