𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

✍ Scribed by L. Campana; A. Selloni; J. Weber; A. Pasquarello; I. Papai; A. Goursot


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
479 KB
Volume
226
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A first-principles DFT study of UN bulk
✍ R. A. Evarestov; A. V. Bandura; M. V. Losev; E. A. Kotomin; Yu. F. Zhukovskii; D πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 249 KB

## Abstract LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band