Sfoglia per Autore
First-Principles Insights on Solid-State Phase Transitions in P2-NaxMnO2-Based High Energy Cathode during Na-Ion Battery Operations
2024 Langella, Aniello; Massaro, Arianna; MUNOZ-GARCIA, ANA B.; Pavone, Michele
Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective
2023 Fasulo, F.; Massaro, A.; Pecoraro, A.; Munoz-Garcia, A. B.; Pavone, M.
Interface Modification for Energy Level Alignment and Charge Extraction in CsPbI3 Perovskite Solar Cells
2023 Iqbal, Zafar; Zu, Fengshuo; Musiienko, Artem; Gutierrez-Partida, Emilio; Köbler, Hans; Gries, Thomas W.; Sannino, Gennaro V.; Canil, Laura; Koch, Norbert; Stolterfoht, Martin; Neher, Dieter; Pavone, Michele; Belen Muñoz-García, Ana; Abate, Antonio; Qiong Wang, And
Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation
2023 Fasulo, F.; Munoz-Garcia, A. B.; Massaro, A.; Crescenzi, O.; Huang, C.; Pavone, M.
Triple A-Site Cation Mixing in 2D Perovskite-Inspired Antimony Halide Absorbers for Efficient Indoor Photovoltaics
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.
Azobenzene-based optoelectronic transistors for neurohybrid building blocks
2023 Corrado, Federica; Bruno, Ugo; Prato, Mirko; Carella, Antonio; Criscuolo, Valeria; Massaro, Arianna; Pavone, Michele; Muñoz-García, Ana B.; Forti, Stiven; Coletti, Camilla; Bettucci &, Ottavia; Santoro, Francesca
Structural Evolution of Air-Exposed Layered Oxide Cathodes for Sodium-Ion Batteries: An Example of Ni-doped NaxMnO2
2023 Brugnetti, Gabriele; Triolo, Claudia; Massaro, Arianna; Ostroman, Irene; Pianta, Nicolò; Ferrara, Chiara; Sheptyakov, Denis; Belén Muñoz-García, Ana; Pavone, Michele; Santangelo, Saveria; Ruffo, Riccardo
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
2023 Pecoraro, Adriana; Fasulo, Francesca; Pavone, Michele; Munoz Garcia, Ana Belen
Less Is More: Simplified Fluorene-Based Dopant-Free Hole Transport Materials Promote the Long-Term Ambient Stability of Perovskite Solar Cells
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.
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
2023 Massaro, Arianna; Langella, Aniello; MUNOZ GARCIA, ANA BELEN; Pavone, Michele
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations
2023 Fasulo, F.; Massaro, A.; Munoz-Garcia, A. B.; Pavone, M.
Conductivity in Thin Films of Transition Metal Coordination Complexes
2023 Spinelli, Giovanni; Morritt, George H; Pavone, Michele; Probert, Michael R; Waddell, Paul G; Edvinsson, Tomas; Munoz Garcia, Ana Belen; Freitag, Marina
First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives
2023 Massaro, Arianna; Fasulo, Francesca; Pecoraro, Adriana; Langella, Aniello; Muñoz-García, Ana B.; Pavone, Michele
TiO2-Based Nanostructures, Composites and Hybrid Photocatalysts
2022 Lettieri, Stefano; Pavone, Michele
Challenges of modeling nanostructured materials for photocatalytic water splitting
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
Dynamic dimer copper coordination redox shuttles
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
2022 Loreto, Domenico; Fasulo, Francesca; Munoz Garcia, Ana B.; Pavone, Michele; Merlino, Antonello
Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations
2022 Massaro, A.; Pecoraro, A.; Hernandez, S.; Talarico, G.; Munoz-Garcia, A. B.; Pavone, M.
Electronic structure and interfacial features of triphenylamine- and phenothiazine-based hole transport materials for methylammonium lead iodide perovskite solar cells
2022 Coppola, Carmen; Pecoraro, Adriana; Munoz Garcia, Ana B.; Infantino, Rossella; Dessì, Alessio; Reginato, Gianna; Basosi, Riccardo; Sinicropi, Adalgisa; Pavone, Michele
Dynamics of Water Dissociative Adsorption on TiO2Anatase (101) at Monolayer Coverage and Below
2022 Fasulo, F.; Piccini, G.; Munoz-Garcia, A. B.; Pavone, M.; Parrinello, M.
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
First-Principles Insights on Solid-State Phase Transitions in P2-NaxMnO2-Based High Energy Cathode during Na-Ion Battery Operations | 1.1 Articolo in rivista | 2024 | Langella, Aniello; Massaro, Arianna; MUNOZ-GARCIA, ANA B.; Pavone, Michele | |
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. | |
Interface Modification for Energy Level Alignment and Charge Extraction in CsPbI3 Perovskite Solar Cells | 1.1 Articolo in rivista | 2023 | Iqbal, Zafar; Zu, Fengshuo; Musiienko, Artem; Gutierrez-Partida, Emilio; Köbler, Hans; Gries, Thomas W.; Sannino, Gennaro V.; Canil, Laura; Koch, Norbert; Stolterfoht, Martin; Neher, Dieter; Pavone, Michele; Belen Muñoz-García, Ana; Abate, Antonio; Qiong Wang, And | |
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. | |
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. | |
Azobenzene-based optoelectronic transistors for neurohybrid building blocks | 1.1 Articolo in rivista | 2023 | Corrado, Federica; Bruno, Ugo; Prato, Mirko; Carella, Antonio; Criscuolo, Valeria; Massaro, Arianna; Pavone, Michele; Muñoz-García, Ana B.; Forti, Stiven; Coletti, Camilla; Bettucci &, Ottavia; Santoro, Francesca | |
Structural Evolution of Air-Exposed Layered Oxide Cathodes for Sodium-Ion Batteries: An Example of Ni-doped NaxMnO2 | 1.1 Articolo in rivista | 2023 | Brugnetti, Gabriele; Triolo, Claudia; Massaro, Arianna; Ostroman, Irene; Pianta, Nicolò; Ferrara, Chiara; Sheptyakov, Denis; Belén Muñoz-García, Ana; Pavone, Michele; Santangelo, Saveria; Ruffo, Riccardo | |
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 | |
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. | |
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 | |
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. | |
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 | |
First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives | 1.1 Articolo in rivista | 2023 | Massaro, Arianna; Fasulo, Francesca; Pecoraro, Adriana; Langella, Aniello; Muñoz-García, Ana B.; Pavone, Michele | |
TiO2-Based Nanostructures, Composites and Hybrid Photocatalysts | 1.1 Articolo in rivista | 2022 | Lettieri, Stefano; Pavone, Michele | |
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 | |
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 | |
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. | |
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 | |
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. |
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