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Effectiveness of spectral coordinate transformation method in evaluating the unknown spectral parameters

✍ Scribed by I. M. Dubrovkin


Publisher
Springer US
Year
1983
Tongue
English
Weight
352 KB
Volume
38
Category
Article
ISSN
0021-9037

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Hybrid molecular dynamics-quantum mechan
✍ Matthew C. Zwier; Justin M. Shorb; Brent P. Krueger πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 369 KB

## Abstract We have explored the impact of a number of basic simulation parameters on the results of a recently developed hybrid molecular dynamics‐quantum mechanics (MD‐QM) method (Mercer et al., J Phys Chem B 1999, 103, 7720). The method utilizes MD simulations to explore the ground‐state configu