𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Modeling spin interactions in carbon peapods using a hybrid density functional theory

✍ Scribed by Ge, Ling; Montanari, Barbara; Jefferson, John H.; Pettifor, David G.; Harrison, Nicholas M.; Briggs, G. Andrew D.

Book ID
120188580
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
443 KB
Volume
77
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

The performance of hybrid density functi
The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons
✍ Ola B. LutnΓ¦s; Torgeir A. Ruden; Trygve Helgaker πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 164 KB πŸ‘ 1 views

Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the