Pubblicazioni

A DFT study on Cu-ZSM-5 as a catalyst for NO decomposition: Possible activity of a Cu(I) pair located at the T3 tetrahedral sites

2024 - MOLECULAR CATALYSIS
De Rosa, Michele; Campa, Maria Cristina; Pietrogiacomi, Daniela; Morpurgo, Simone

A database of high-pressure crystal structures from hydrogen to lanthanum

2024 - SCIENTIFIC DATA
Giannessi, Federico; Di Cataldo, Simone; Saha, Santanu; Boeri, Lilia

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

Asymmetrical Diketopyrrolopyrrole Derivatives with Improved Solubility and Balanced Charge Transport Properties

2024 - MOLECULES
Carella, Antonio; Landi, Alessandro; Bonomo, Matteo; Chiarella, Fabio; Centore, Roberto; Peluso, Andrea; Nejrotti, Stefano; Barra, Mario

Modulation of [CuOH/O]+ Properties in [2,2′-Bipyridine]2 Homoleptic Complexes through Substitution at the 6,6’ Position by Methyl Groups

2024 - ACS OMEGA
Damin, Alessandro; Bonomo, Matteo; Centrella, Barbara; Signorile, Matteo; Barolo, Claudia; Bordiga, Silvia

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