Examples of in silico supramolecular chemistry

Use of molecular mechanics [15]Crown-5 and [18]crown-6 as complexants for alkali metals 

To return to the question posed in Section 4.6, which is more likely to form a complex with [15]crown-5 in aqueous solution, Na+ or K+ What about 

Use of conformational analysis self-complementarity of cyclotriveratrylene-molecular capsules 

Use of ab initio methods relative stabilities of calix[4]arenes 

The relative energies shown in Table 4.3 are in agreement with experimental data that show the cone form as the most stable conformer. Why is this Overlaying an electron density map, calculated from the initial geometry using ab initio methods, on a cone structure shows that the lower rim phenolic groups 

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