| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418960 | Journal of Molecular Structure: THEOCHEM | 2006 | 9 Pages |
Abstract
We consider a typical application of GAMESS-UK to heterogeneous catalysis, and the role that large-scale DFT vibrational frequency calculations have played in the study of partial oxidation catalysts incorporating supported VOx species.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
H.J.J. van Dam, M.F. Guest, P. Sherwood, J.M.H. Thomas, J.H. van Lenthe, J.N.J van Lingen, C.L. Bailey, I.J. Bush,