The equilibrium structure of the negatively charged water dimer (H 2 O) À 2 has been studied using the path-integral molecular dynamics simulation. All the atomic motions as well as the excess electron were treated quantum mechanically, employing a semi-empirical model combining a water-water intera
✦ LIBER ✦
Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations
✍ Scribed by Piotr Durlak; Zdzisław Latajka
- Book ID
- 106240473
- Publisher
- Springer-Verlag
- Year
- 2011
- Tongue
- English
- Weight
- 697 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1610-2940
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