𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Study of β- and β″-aluminas by means of potential energy calculations

✍ Scribed by J.C. Wang; J.B. Bates; N.J. Dudney; Herbert Engstrom

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
719 KB
Volume
5
Category
Article
ISSN
0167-2738

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Comparison of threshold displacement ene
Comparison of threshold displacement energies in β-SiC determined by classical potentials and ab initio calculations
✍ G. Lucas; L. Pizzagalli 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 204 KB

Using classical molecular dynamics and ab initio calculations, we have determined threshold displacement energies in cubic silicon carbide, in order to understand the large disparity of values available in literature. First, we checked the influence of simulation parameters such as the box size and

Study of a medium-size biological molecu
Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: β-carboline–lumiflavin
✍ J. Sánchez-Marín; E. Ortí; F. Tomás 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 549 KB

The molecular association between some substituted p -carbolines and a model flavin, lumiflavin, has been studied by means of a semiempirical approach proposed by Fraga based on a 1/R expansion of atom-atom pair potentials. Only stacked minima have been considered because of their possible biologica