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Lattice energies and crystal-field parameters of lanthanide monosulphides

✍ Scribed by Dimitar Petrov; Bogdan Angelov


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
158 KB
Volume
405
Category
Article
ISSN
0921-4526

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First Principles Computation of Lattice
✍ Ashleyβ€…L. Ringer; C.β€…David Sherrill πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 197 KB

## Abstract We provide a first‐principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we determine the lattice energy of crystalline benzene using an additive system based on the individual interaction energies of be