𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

✍ Scribed by Atte Sillanpää; Kari Laasonen


Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
98 KB
Volume
6
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Extended Car–Parrinello molecular dynami
✍ James R. Asher; Nikos L. Doltsinis; Martin Kaupp 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

Car-Parrinello molecular dynamics simulations of benzoquinone and benzosemiquinone radical anion in both aqueous solution and the gas phase have been carried out at ambient conditions. Hydrogen bonding is considerably more extensive to the anionic than to the neutral aqueous system. In addition to t

Car–Parrinello Molecular Dynamics Study
✍ Pawel Rodziewicz; Konstanty S. Rutkowski; Sonia M. Melikova; Aleksander Koll; Fr 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 255 KB

## Abstract Fluoroform, as confirmed by both experimental and theoretical studies, can participate in improper H‐bond formation, which is characterized by a noticeable increase in the fundamental stretching frequency __ν__(CH) (so‐called blue frequency shift), an irregular change of its integral i