Sfoglia per Autore
Predicting the Stability of Dual-Atom Catalysts Under Electrochemical Conditions
2026 Spotti, M; Di Liberto, G
Modeling Electrochemical Impedance Spectroscopy for Hydrogen Evolution Reaction on Single-Atom Catalysts
2026 Spotti, M; Pianta, N; Brogioli, D; La Mantia, F; Di Liberto, G
Thermodynamic stability of single-atom catalysts in electrochemical conditions from first principles: Role of the local coordination
2026 Spotti, M; Saetta, C; Eshete, M; Di Liberto, G
Nature and pH-dependent surface chemistry of TiN in aqueous environment from ab-initio and machine learning accelerated simulations
2026 Saetta, C; Bonardi, A; Todisco, R; Barlocco, I; Villa, A; Morittu, A; Piccini, G; Liberto, G
Single-atom Fe–Nx–C electrocatalysts for efficient nitrate reduction reaction
2026 Lombardi, S; Codega, L; Muhyuddin, M; Lisi, N; Ficca, V; Lavacchi, A; Berretti, E; Spotti, M; Di Liberto, G; Paparoni, F; Rezvani, J; Viscardi, R; Santoro, C
Unlocking the catalytic role of oxygen functionalities on carbon-based catalysts for hydrogen generation from ammonia borane
2026 Inico, E; Bellomi, S; Stucchi, M; Prati, L; Villa, A; Di Liberto, G; Barlocco, I
Key ingredients for the screening of single atom catalysts for the hydrogen evolution reaction: the case of titanium nitride
2026 Saetta, C; Barlocco, I; Di Liberto, G; Pacchioni, G
Light-driven and green Ullmann homocoupling with a Pd single-atom catalyst
2026 Moutsiou, A; Gazis, T; Cipriano, L; Ince, M; Kwon, I; Allasia, N; Jafri, S; Borfecchia, E; Mino, L; Sterrer, M; Di Liberto, G; Vile, G
Predicting the HER activity of SACs on MXenes with simple features and interpretable machine learning models
2026 Chowdhury, C; Lovato, M; Di Liberto, G; Vines, F; Illas, F; Pacchioni, G; Giordano, L
Active Site Evolution under Working Conditions in Fe−Co Dual-Atom Electrocatalyst
2026 Inico, E; Spotti, M; Pacchioni, G; Di Liberto, G
Modeling electrochemical impedance spectroscopy of hydrogen complexes during hydrogen evolution on single-atom electrocatalysts
2026 Spotti, M; Pianta, N; Brogioli, D; La Mantia, F; Di Liberto, G
Electrodeposited NiFe-succinate for the oxygen evolution reaction in anion exchange membrane water electrolysis
2026 Zaffora, A; Volanti, V; Iannucci, L; Grassini, S; Valov, I; Saetta, C; Di Liberto, G; Mosca, E; Gatto, I; Baglio, V; Santamaria, M
Critical assessment of theoretical modelling of single-atom catalysts
2026 Bilgin, H; Bonardi, A; Spotti, M; Di Liberto, G; Pacchioni, G
Modeling dynamic electrochemical impedance spectroscopy for hydrogen evolution reaction on single-atom catalysts
2025 Spotti, M; Brogioli, D; La Mantia, F; Di Liberto, G
Li-ion solvation shell in PVDF-Based Quasi-Solid Electrolytes: A Molecular Perspective
2025 Ceribelli, N; Di Liberto, G; Giordano, L
Resolving the Nanostructure of Carbon Nitride-Supported Single-Atom Catalysts
2025 Allasia, N; Xu, S; Jafri, S; Borfecchia, E; Cipriano, L; Terraneo, G; Tosoni, S; Mino, L; Di Liberto, G; Pacchioni, G; Vile, G
Molecular-Level insights into Li-ion solvation in PVDF-based quasi-solid electrolytes: A First-Principles Study
2025 Ceribelli, N; Di Liberto, G; Giordano, L
Elucidating the Li-ion solvation structure in PVDF-based quasi-solid electrolytes
2025 Ceribelli, N; Di Liberto, G; Giordano, L
On the nature of K3Fe(CN)6 and K4Fe(CN)6 in aqueous environment: An ab-initio molecular dynamics study
2025 Inico, E; Ceribelli, N; Giordano, L; Brogioli, D; La Mantia, F; Di Liberto, G
TiN in Aqueous Environment: a Step Towards the Experimental Complexity
2025 Saetta, C; Di Liberto, G; Pacchioni, G
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