Pubblicazioni

Dielectric response and excitations of hydrogenated free-standing graphene

2023 - CARBON TRENDS

Betti, M. G.; Marchiani, D.; Tonelli, A.; Sbroscia, M.; Blundo, E.; De Luca, M.; Polimeni, A.; Frisenda, R.; Mariani, C.; Jeong, S.; Ito, Y.; Cavani, N.; Biagi, R.; Gillespie, P. N. O.; Hernandez Bertran, M. A.; Bonacci, M.; Molinari, E.; De Renzi, V.; Prezzi, D.

Structural transformations in Cu, Ag, and Au metal nanoclusters

2023 - JOURNAL OF CHEMICAL PHYSICS ONLINE

Settem, Manoj; Roncaglia, Cesare; Ferrando, Riccardo; Giacomello, Alberto

High- Tc superconductivity in doped boron-carbon clathrates

2022 - PHYSICAL REVIEW. B

Di Cataldo, Simone; Qulaghasi, Shadi; Bachelet, Giovanni B.; Boeri, Lilia

First-principles search of hot superconductivity in La-X-H ternary hydrides

2022 - NPJ COMPUTATIONAL MATERIALS

Di Cataldo, S.; von der Linden, W.; Boeri, L.

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

2022 - NANO LETTERS

Betti, M. G.; Placidi, E.; Izzo, C.; Blundo, E.; Polimeni, A.; Sbroscia, M.; Avila, J.; Dudin, P.; Hu, K.; Ito, Y.; Prezzi, D.; Bonacci, M.; Molinari, E.; Mariani, C.

NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study

2022 - CRYSTALS

Tuccillo, Mariarosaria; Costantini, Angelo; Celeste, Arcangelo; GarcÃa, Ana BelÃ©n MuÃ±oz; Pavone, Michele; Paolone, Annalisa; Palumbo, Oriele; Brutti, Sergio

Mixed-Sandwich Titanium(III) Qubits on Au(111): Electron Delocalization Ruled by Molecular Packing

2022 - NANO LETTERS

Briganti, Matteo; Serrano, Giulia; Poggini, Lorenzo; Luigi Sorrentino, Andrea; Cortigiani, Brunetto; Carol de Camargo, Luana; Fernandes Soares, JaÃsa; Motta, Alessandro; Caneschi, Andrea; Mannini, Matteo; Totti, Federico; Sessoli, Roberta

Smart IM-MS and NMR study of natural diastereomers: the study case of the essential oil from Senecio transiens

2022 - ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Spano, M.; Andreani, S.; Naubron, J. V.; Mannina, L.; Pricl, S.; Muselli, A.; Tintaru, A.

Point defects in disordered and stable GeSbTe phase-change materials

2021 - MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Evang, V.; Mazzarello, R.

Replacement of cobalt in lithium-rich layered oxides by n-doping. A dft study

2021 - APPLIED SCIENCES

Tuccillo, M.; Mei, L.; Palumbo, O.; Munoz-Garcia, A. B.; Pavone, M.; Paolone, A.; Brutti, S.

Selective Effects of the Host Matrix in Hydrogenated InGaAsN Alloys: Toward an Integrated Matrix/Defect Engineering Paradigm

2021 - ADVANCED FUNCTIONAL MATERIALS

Filippone, F.; Younis, S.; Mattioli, G.; Felici, M.; Blundo, E.; Polimeni, A.; Pettinari, G.; Giubertoni, D.; Sterzer, E.; Volz, K.; Fekete, D.; Kapon, E.; Amore Bonapasta, A.

Theoretical characterization of the reduction potentials of nucleic acids in solution

2021 - JOURNAL OF CHEMICAL THEORY AND COMPUTATION

D'Annibale, V.; Nardi, A. N.; Amadei, A.; D'Abramo, M.

Comparison of the performances of different computational methods to calculate the electrochemical stability of selected ionic liquids

2021 - MATERIALS

Paolone, A.; Brutti, S.

High-temperature conventional superconductivity in the boron-carbon system: Material trends

2020 - PHYSICAL REVIEW. B

Saha, S.; Di Cataldo, S.; Amsler, M.; Von Der Linden, W.; Boeri, L.

Amine- and Amide-Functionalized Mesoporous Carbons: A Strategy for Improving Sulfur/Host Interactions in LiâS Batteries

2020 - BATTERIES & SUPERCAPS

Fretz, S. J.; Agostini, M.; Jankowski, P.; Johansson, P.; Matic, A.; Palmqvist, A. E. C.

Amphiphilic porphyrin aggregates: a DFT investigation

2020 - MOLECULES

Sabuzi, F.; Stefanelli, M.; Monti, D.; Conte, V.; Galloni, P.

Understanding Novel Superconductors with Ab Initio Calculations

2019 - Handbook of Material Modelling, vol II

Boeri, Lilia

Phase-change heterostructure enables ultralow noise and drift for memory operation

2019 - SCIENCE

Ding, K.; Wang, J.; Zhou, Y.; Tian, H.; Lu, L.; Mazzarello, R.; Jia, C.; Zhang, W.; Rao, F.; Ma, E.

Indirect to direct gap crossover in two-dimensional InSe revealed by angle-resolved photoemission spectroscopy

2019 - ACS NANO

Hamer, M. J.; Zultak, J.; Tyurnina, A. V.; Zolyomi, V.; Terry, D.; Barinov, A.; Garner, A.; Donoghue, J.; Rooney, A. P.; Kandyba, V.; Giampietri, A.; Graham, A.; Teutsch, N.; Xia, X.; Koperski, M.; Haigh, S. J.; Fal'Ko, V. I.; Gorbachev, R. V.; Wilson, N. R.

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