AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid †
✍ Scribed by Mattsson, Ann E.; Mattsson, Thomas R.
- Book ID
- 127012151
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 374 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1549-9618
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📜 SIMILAR VOLUMES
A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its flu
## Abstract The tautomerism of pyridones and 1,2,4‐triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theoretically. For the four macrocycles, Bradshaw identified a single tautomer by __X__‐ray crystallography. To rationalize these findings, a ser