Pubblicazioni

Imaging of twisted monolayers in three-dimensional nanoporous graphene

2025 - PHYSICAL REVIEW. B

De Luca, Oreste; Palamara, Antonio; Pisarra, Michele; Mazzei, Francesca; Caruso, Tommaso; Desiderio, Giovanni; Marchiani, Dario; Frisenda, Riccardo; Jeong, Samuel; Ito, Yoshikazu; Mariani, Carlo; Betti, Maria Grazia; Papagno, Marco; Agostino, Raffaele G.; PacilÃ©, Daniela; Sindona, Antonello

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 [2,2â²-Bipyridine]2 Homoleptic Complexes through Substitution at the 6,6â Position by Methyl Groups

2024 - ACS OMEGA

Damin, Alessandro; Bonomo, Matteo; Centrella, Barbara; Signorile, Matteo; Barolo, Claudia; Bordiga, Silvia

Diaryl-Pyrano-Chromenes Atropisomers: Stereodynamics and Conformational Studies

2023 - MOLECULES

Ciogli, Alessia; Fochetti, Andrea; Sorato, Andrea; Fabrizi, Giancarlo; Matera, Nunzio; Mazzanti, Andrea; Mancinelli, Michele

Isoindigo dyes functionalized with terminal electron-withdrawing groups: Computational, optical and electrical characterization

2023 - DYES AND PIGMENTS

Carella, Antonio; Franzini, Marcello; Fusco, Sandra; Centore, Roberto; Barra, Mario; Chiarella, Fabio; Cassinese, Antonio; Bonomo, Matteo; Nejrotti, Stefano; Carbone, Marilena; Gontrani, Lorenzo

Quinoid-Thiophene-Based Covalent Organic Polymers for High Iodine Uptake: When Rational Chemical Design Counterbalances the Low Surface Area and Pore Volume

2023 - ACS APPLIED MATERIALS & INTERFACES

Yildirim, Onur; Tsaturyan, Arshak; Damin, Alessandro; Nejrotti, Stefano; CrocellÃ , Valentina; Gallo, Angelo; Chierotti, Michele Remo; Bonomo, Matteo; Barolo, Claudia

Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives

2022 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

DimiÄ, DuÅ¡an S.; KaluÄeroviÄ, Goran N.; AvdoviÄ, Edina H.; MilenkoviÄ, Dejan A.; Å½ivanoviÄ, Marko N.; PotoÄÅÃ¡k, Ivan; SamoÄ¾ovÃ¡, Erika; DimitrijeviÄ, Milena S.; Saso, Luciano; MarkoviÄ, Zoran S.; DimitriÄ MarkoviÄ, Jasmina M.

Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMOâLUMO Gap

2022 - JOURNAL OF PHYSICAL CHEMISTRY. C

Zhang, Teng; Svensson, Pamela H. W.; Emilia Brumboiu, Iulia; Lanzilotto, Valeria; Grazioli, Cesare; Guarnaccio, Ambra; Johansson, Fredrik O. L.; BeranovÃ¡, KlÃ¡ra; Coreno, Marcello; de Simone, Monica; Floreano, Luca; Cossaro, Albano; Brena, Barbara; Carla Puglia, And

m-MTDATA on Au(111): Spectroscopic Evidence of Molecule-Substrate Interactions

2022 - JOURNAL OF PHYSICAL CHEMISTRY. C

Zhang, T.; Grazioli, C.; Guarnaccio, A.; Brumboiu, I. E.; Lanzilotto, V.; Johansson, F. O. L.; Beranova, K.; Coreno, M.; de Simone, M.; Brena, B.; Puglia, C.

A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring

2022 - MOLECULAR CATALYSIS

De Rosa, M.; Morpurgo, S.

Development of novel kinetic energy functional for orbital-free density functional theory applications

2022 - INTERNATIONAL JOURNAL OF MODERN PHYSICS C

Urso, V.

Solvent and structural effects on silver(I) complex formation: thermodynamics and modeling

2022 - JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Zanonato, P. L.; Di Bernardo, P.; Melchior, A.; Tolazzi, M.; Polese, P.; Busato, M.

A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring

2022 - MOLECULAR CATALYSIS

De Rosa, Michele; Morpurgo, Simone

Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

2021 - JOURNAL OF PHYSICS. CONFERENCE SERIES

Paolone, A.; Brutti, S.

Thermodynamics of the Hydrolysis of Lithium Salts: Pathways to the Precipitation of Inorganic SEI Components in Li-Ion Batteries

2021 - JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Di Muzio, Simone; Paolone, Annalisa; Brutti, Sergio

Ricerc@Sapienza

Pubblicazioni

Imaging of twisted monolayers in three-dimensional nanoporous graphene

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

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

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

Asymmetrical Diketopyrrolopyrrole Derivatives with Improved Solubility and Balanced Charge Transport Properties

Modulation of [CuOH/O]+ Properties in [2,2â²-Bipyridine]2 Homoleptic Complexes through Substitution at the 6,6â Position by Methyl Groups

Diaryl-Pyrano-Chromenes Atropisomers: Stereodynamics and Conformational Studies

Isoindigo dyes functionalized with terminal electron-withdrawing groups: Computational, optical and electrical characterization

Quinoid-Thiophene-Based Covalent Organic Polymers for High Iodine Uptake: When Rational Chemical Design Counterbalances the Low Surface Area and Pore Volume

Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives

Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMOâLUMO Gap

m-MTDATA on Au(111): Spectroscopic Evidence of Molecule-Substrate Interactions

A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring

Development of novel kinetic energy functional for orbital-free density functional theory applications

Solvent and structural effects on silver(I) complex formation: thermodynamics and modeling

A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring

Thermodynamic Analysis of the Hydrolysis of Borate-Based Lithium Salts by Density Functional Theory

Reaction Mechanism of CO2 with Choline-Amino Acid Ionic Liquids: A Computational Study

alpha-As2Te3 as a platform for the exploration of the electronic band structure of single layer beta-tellurene

How do arenediazonium salts behave in deep eutectic solvents? A combined experimental and computational approach

Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

Thermodynamics of the Hydrolysis of Lithium Salts: Pathways to the Precipitation of Inorganic SEI Components in Li-Ion Batteries

New pyran-based molecules as both n- and p-type sensitizers in semi-transparent dye sensitized solar cells

Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones

Lanthanides(III) and Silver(I) complex formation with triamines in DMSO: The effect of ligand cyclization