Including many-body effects in models for ionic liquids
✍ Scribed by Mathieu Salanne; Benjamin Rotenberg; Sandro Jahn; Rodolphe Vuilleumier; Christian Simon; Paul A. Madden
- Book ID
- 111965662
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 640 KB
- Volume
- 131
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The modeling of reactivity in an ionic liquid is examined with DFT and DFT/MM calculations on the S~__N__~2 intramolecular rearrangement of the __Z__‐phenylhydrazone of 3‐benzoyl‐5‐phenyl‐1,2,4‐oxadiazole into 4‐benzoylamino‐2,5‐diphenyl‐1,2,3‐triazole induced by amines. Experimental re
By dealing with the many-body effects and the valence-band nonparabolicity, we discuss the ground-state energy as a function of the sheet carrier density and the well-width for a quasi-twodimensional quantum well system. The many-body effects due to exchange interaction and Coulomb correlation are e