Project Details
Description
We aim at a better modeling of solvation effects on structures and spectroscopic properties (vibrational and electronic) of organic compounds. A comparison between several continuum and discrete approaches is performed, e.g. for the simulation of the microhydration.
| Acronym | QC-Solv |
|---|---|
| Status | Finished |
| Effective start/end date | 1/01/05 → 31/12/12 |
Keywords
- Solvation
- microhydration
- continuum models
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