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Density functional theory study of FePdn (n=2–14) clusters and interactions with small molecules

✍ Scribed by Ma, Li; Wang, Jianguang; Hao, Yuanyuan; Wang, Guanghou

Book ID
121470941
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
855 KB
Volume
68
Category
Article
ISSN
0927-0256

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Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group
✍ Dorota Rutkowska-Zbik; Malgorzata Witko; Grazyna Stochel 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

## Abstract We present __ab‐initio__ density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, O~2~, H~2~O, and NO with the full‐size heme group. Our results show that the small molecule–iron bond is the strongest in carbonyl and the weakest in nit