𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Structures and lattice energies of molecular crystals using density functional theory: Assessment of a local atomic potential approach

✍ Scribed by Zheng, Zhaoyang; Zhao, Jijun; Sun, Yiyang; Zhang, Shengbai


Book ID
118062275
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
595 KB
Volume
550
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Density functional theory studies on mol
✍ Ying Xue; Daiqian Xie; Guosen Yan πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 439 KB πŸ‘ 2 views

Density functional theory with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions using the 6-31G \* basis set was applied to study the structures and vibrational infrared (IR) spec