Pubblicazioni

How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5

2024 - COMPUTATIONAL AND THEORETICAL CHEMISTRY
De Rosa, Michele; Morpurgo, Simone

A DFT study on Cu(I) coordination in Cu-ZSM-5: effects of the functional choice and tuning of the ONIOM approach

2015 - JOURNAL OF COMPUTATIONAL CHEMISTRY
Morpurgo, Simone

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