Abstract
Molecular crystals are studied using the Car-Parrinello ab initio molecular dynamics simulation technique. In particular, the motion of protons in a variety of systems is considered. Results are presented on the rotation of the methyl group in solid nitromethane and proton transfer through a hydrogen bond in hydrogen chloride dihydrate crystal.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 477-488 |
| Number of pages | 12 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 408 |
| State | Published - 1996 |
| Event | Proceedings of the 1996 MRS Fall Symposium - Boston, MA, USA Duration: Nov 27 1995 → Dec 1 1995 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering