The quantum-chemical basis of the catalytic reactivity of transition metals
Philosophical Transactions of the Royal Society of London Series A Physical and Engineering Sciences
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1992 ◽
Vol 341
(1661)
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pp. 269-282
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Keyword(s):
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 catalytically active surfaces. The results of such an approach are illustrated for a few dissociation and association reactions as they occur on transition metal surfaces. Examples to be given concern CO dissociation, carbon-carbon coupling and NH 3 oxidation. Reaction paths appear to be controlled by the principle of minimum surface atom sharing.
2015 ◽
Vol 55
(2)
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pp. 235-242
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Keyword(s):
2016 ◽
Vol 4
(17)
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pp. 3747-3756
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The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters
1993 ◽
Vol 294
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pp. 21-24
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Keyword(s):
2012 ◽
Vol 18
(11)
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pp. 4909-4915
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2017 ◽
Vol 19
(34)
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pp. 23176-23186
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Keyword(s):