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Ab-initio crystal structure prediction. A case study: NaBH4

✍ Scribed by Riccarda Caputo; Adem Tekin


Book ID
108195901
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
779 KB
Volume
184
Category
Article
ISSN
0022-4596

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Ab initio crystal structure predictionβ€”I
✍ Panagiotis G. Karamertzanis; Constantinos C. Pantelides πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 356 KB

## Abstract A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactio