𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Density Functional Study of Methanol Clusters

✍ Scribed by Boyd, Susan L.; Boyd, Russell J.


Book ID
120027034
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
184 KB
Volume
3
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Density functional theory study of the o
✍ P. GonzΓ‘lez-Navarrete; L. Gracia; M. Calatayud; J. AndrΓ©S πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 1013 KB

Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster OΒΌ ΒΌV(OH) 3 has been utilized to represent the catalytic system under hydrated conditions, i.e., in the presence of VΓ€ Γ€OH hydroxyl groups. Two types of methoxy-intermedi

A density functional study of small nick
✍ M. C. Michelini; R. Pis Diez; A. H. Jubert πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 304 KB πŸ‘ 2 views

Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra