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Hydration in Molecular CrystalsA Cambridge Structural Database Analysis

✍ Scribed by Gillon, Amy L.; Feeder, Neil; Davey, Roger J.; Storey, Richard

Book ID
111865559
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
528 KB
Volume
3
Category
Article
ISSN
1528-7483

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πŸ“œ SIMILAR VOLUMES

Comparative study of imidazole hydration
Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis
✍ Giuliano Alagona; Caterina Ghio; PΓ©ter Nagy; KΓ‘lmΓ‘n Simon; GΓ‘bor NΓ‘ray-Szabo πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 624 KB

We studied geometries and energies of complexes between water and neutral or protonated imidazole by ab initio molecular orbital calculations using the 4-31G basis set with and without the counterpoise correction. Positions of hydration sites and relative binding energies could be also estimated by