The Quantum-Chemical Basis of the Catalytic Reactivity of Transition Metals [and Discussion]

Autor: Van Santen, R. A., Zonnevylle, M. C., Jansen, A. P. J., Mitchell, P. C. H., Stoneham, A. M.

Publikováno v: Philosophical Transactions: Physical Sciences and Engineering, 1992 Nov . 341(1661), 269-282.

Externí odkaz: https://www.jstor.org/stable/53934

The quantum-chemical basis of the catalytic reactivity of transition-metals

Autor: Rutger van Santen, Zonnevylle, M. C., Jansen, A. P. J.

Publikováno v: Pure TUe
Philosophical Transactions of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, 341(1661), 269-282. Royal Society of London

State of the art computational quantum-chemical methods enable the modelling of catalytically active sites with an accuracy of relevance to chemical predictability. This opens the possibility to predict reaction paths of elementary reaction steps on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::dd82c5a8c684c3b6a3fea7889c0d3f5c
https://research.tue.nl/en/publications/19d30672-be1d-43cb-9a76-1fe1d9309d31