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Ab initio approach to the structure and dynamics of metallofullerenes

✍ Scribed by W. Andreoni; A. Curioni


Book ID
106023293
Publisher
Springer
Year
1998
Tongue
English
Weight
549 KB
Volume
66
Category
Article
ISSN
1432-0630

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Ab initio molecular dynamics approach to
✍ Yusuke Ootani; Tetsuya Taketsugu πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 525 KB

## Abstract An __ab initio__ molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application