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Triple A-Site Cation Mixing in 2D Perovskite-Inspired Antimony Halide Absorbers for Efficient Indoor Photovoltaics 1.1 Articolo in rivista 2023 Lamminen, N.; Grandhi, G. K.; Fasulo, F.; Hiltunen, A.; Pasanen, H.; Liu, M.; Al-Anesi, B.; Efimov, A.; Ali-Loytty, H.; Lahtonen, K.; Makinen, P.; Matuhina, A.; Munoz-Garcia, A. B.; Pavone, M.; Vivo, P.
Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation 1.1 Articolo in rivista 2023 Fasulo, F.; Munoz-Garcia, A. B.; Massaro, A.; Crescenzi, O.; Huang, C.; Pavone, M.
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites 1.1 Articolo in rivista 2023 Pecoraro, Adriana; Fasulo, Francesca; Pavone, Michele; Munoz Garcia, Ana Belen
First-principles insights on anion redox activity in Na x Fe 1/8 Ni 1/8 Mn 3/4 O 2 : Toward efficient high-energy cathodes for Na-ion batteries 1.1 Articolo in rivista 2023 Massaro, Arianna; Langella, Aniello; MUNOZ GARCIA, ANA BELEN; Pavone, Michele
Less Is More: Simplified Fluorene-Based Dopant-Free Hole Transport Materials Promote the Long-Term Ambient Stability of Perovskite Solar Cells 1.1 Articolo in rivista 2023 Makinen, P.; Fasulo, F.; Liu, M.; Grandhi, G. K.; Conelli, D.; Al-Anesi, B.; Ali-Loytty, H.; Lahtonen, K.; Toikkonen, S.; Suranna, G. P.; Munoz-Garcia, A. B.; Pavone, M.; Grisorio, R.; Vivo, P.
Conductivity in Thin Films of Transition Metal Coordination Complexes 1.1 Articolo in rivista 2023 Spinelli, Giovanni; Morritt, George H; Pavone, Michele; Probert, Michael R; Waddell, Paul G; Edvinsson, Tomas; Munoz Garcia, Ana Belen; Freitag, Marina
Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective 1.1 Articolo in rivista 2023 Fasulo, F.; Massaro, A.; Pecoraro, A.; Munoz-Garcia, A. B.; Pavone, M.
Peptide-based metalloporphyrin catalysts: unveiling the role of the metal ion in indole oxidation 1.1 Articolo in rivista 2023 Leone, L.; Munoz-Garcia, A. B.; D'Alonzo, D.; Pavone, V.; Nastri, F.; Lombardi, A.
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations 1.1 Articolo in rivista 2023 Fasulo, F.; Massaro, A.; Munoz-Garcia, A. B.; Pavone, M.
NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study 1.1 Articolo in rivista 2022 Tuccillo, M.; Costantini, A.; Celeste, A.; MUNOZ GARCIA, ANA BELEN; Pavone, M.; Paolone, A.; Palumbo, O.; Brutti, S.
Dynamics of Water Dissociative Adsorption on TiO2Anatase (101) at Monolayer Coverage and Below 1.1 Articolo in rivista 2022 Fasulo, F.; Piccini, G.; Munoz-Garcia, A. B.; Pavone, M.; Parrinello, M.
Electronic structure and interfacial features of triphenylamine- and phenothiazine-based hole transport materials for methylammonium lead iodide perovskite solar cells 1.1 Articolo in rivista 2022 Coppola, Carmen; Pecoraro, Adriana; Munoz Garcia, Ana B.; Infantino, Rossella; Dessì, Alessio; Reginato, Gianna; Basosi, Riccardo; Sinicropi, Adalgisa; Pavone, Michele
Dynamic dimer copper coordination redox shuttles 1.1 Articolo in rivista 2022 Benesperi, Iacopo; Michaels, Hannes; Edvinsson, Tomas; Pavone, Michele; Probert, Michael R.; Waddell, Paul; Muñoz-García, Ana Belén; Freitag, Marina
Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry 1.1 Articolo in rivista 2022 Loreto, Domenico; Fasulo, Francesca; Munoz Garcia, Ana B.; Pavone, Michele; Merlino, Antonello
Unveiling selectivity in indole oxidation catalyzed by artificial heme-enzymes 4.2 Abstract in Atti di convegno 2022 Leone, L.; Munoz Garcia, A. B.; D’Alonzo, D.; Maglio, O.; Pavone, V.; Nastri, F.; Lombardi, A.
First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications 1.1 Articolo in rivista 2022 Pecoraro, Adriana; Maddalena, Pasqualino; Pavone, Michele; Munoz Garcia, Ana B
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals 1.1 Articolo in rivista 2022 Grisorio, Roberto; Fasulo, Francesca; Munoz Garcia, Ana B.; Pavone, Michele; Conelli, Daniele; Fanizza, Elisabetta; Striccoli, Marinella; Allegretta, Ignazio; Terzano, Roberto; Margiotta, Nicola; Vivo, Paola; Suranna, Gian Paolo
Challenges of modeling nanostructured materials for photocatalytic water splitting 1.1 Articolo in rivista 2022 Samanta, Bipasa; Morales-García, Ángel; Illas, Francesc; Goga, Nicolae; Anta, Juan Antonio; Calero, Sofia; Bieberle-Hütter, Anja; Libisch, Florian; Munoz-Garcia, Ana Belen; Pavone, Michele; Caspary Toroker, Maytal
Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations 1.1 Articolo in rivista 2022 Massaro, A.; Pecoraro, A.; Hernandez, S.; Talarico, G.; Munoz-Garcia, A. B.; Pavone, M.
Ru-Doping of P2-NaxMn0.75Ni0.25O2-Layered Oxides for High-Energy Na-Ion Battery Cathodes: First-Principles Insights on Activation and Control of Reversible Oxide Redox Chemistry 1.1 Articolo in rivista 2022 Massaro, A.; Langella, A.; Gerbaldi, C.; Elia, G. A.; Munoz-Garcia, A. B.; Pavone, M.
Mostrati risultati da 1 a 20 di 97
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