𝔖 Bobbio Scriptorium
✦   LIBER   ✦

: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

✍ Scribed by Zawadzki, Paweł; Rossmeisl, Jan; Jacobsen, Karsten Wedel

Book ID
120354877
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
331 KB
Volume
84
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Effect of fluorine substitution on the p
Effect of fluorine substitution on the proton transfer barrier in malonaldehyde. A density functional theory study
✍ Fabio Pichierri 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 264 KB

The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene