𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio Study of the Friction Mechanism of Fluorographene and Graphane

✍ Scribed by Wang, Lin-Feng; Ma, Tian-Bao; Hu, Yuan-Zhong; Wang, Hui; Shao, Tian-Min

Book ID
120422047
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
369 KB
Volume
117
Category
Article
ISSN
1932-7447

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio studies for the photodissociat
Ab initio studies for the photodissociation mechanism of hydroxyacetone
✍ Yong Wu; Daiqian Xie; Ying Xue πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 171 KB

The reaction pathways for CH(3)COCH(2)OH (hydroxyacetone) photodissociation on the low-lying electronic states have been studied with use of the CASSCF energy gradient techniques. The S(0)/S(1) and S(1)/T(1) intersection points were determined by the state-average CASSCF method. Two main reaction pa

Mechanism of the OH–propene–O2 reaction:
Mechanism of the OH–propene–O2 reaction: An ab initio study
✍ Irina DΓ­az-Acosta; J. RaΓΊl Alvarez-Idaboy; Annik Vivier-Bunge πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 172 KB πŸ‘ 2 views

The reaction of OH radicals with olefins is known to be important in atmospheric chemistry. From experimental data a global mechanism has been proposed, but the regioselectivity of the products is uncertain. In this work, the OH-propene-O 2 reaction has been studied with ab initio molecular orbital