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- W3044432962 abstract "Il est montre qu'en combinant des calculs hautement correles (CCSD(T) approche) d'un cluster metallique sur lequel interagit une molecule de H2, puis une description periodique decrivant cette meme interaction, on peut construire un potentiel corrige par la methode de l'embedding ONIOM. Le potentiel ainsi corrige est utilise dans un calcul de spectroscopie montrant un excellent accord avec les donnees experimentales." @default.
- W3044432962 created "2020-07-29" @default.
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- W3044432962 date "2014-11-21" @default.
- W3044432962 modified "2023-10-18" @default.
- W3044432962 title "Spectroscopie de H2 sur une surface métallique" @default.
- W3044432962 hasPublicationYear "2014" @default.
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