Abstract
Using DFT with B3LYP functional and Onsager's reaction field model, optimized geometries of glucose molecules hydrogen bonding to n water molecules were obtained. When eight or nine water molecules were taken into account, the numbers of glucose-water intermolecular hydrogen bonds were roughly consistent with the results of CPMD simulations.
| Original language | English |
|---|---|
| Pages (from-to) | 10133-10137 |
| Number of pages | 5 |
| Journal | Journal of Chemical Physics |
| Volume | 119 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 2003 Nov 15 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry