Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study
Fasulo, Francesca, Massaro, Arianna, Muñoz-García, Ana B., Pavone, Michele
Published in Journal of materials research (14.10.2022)
Published in Journal of materials research (14.10.2022)
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Journal Article
Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations
Fasulo, Francesca, Mitra, Abhishek, Muñoz-García, Ana B., Pavone, Michele, Gagliardi, Laura
Published in Journal of physical chemistry. C (02.05.2024)
Published in Journal of physical chemistry. C (02.05.2024)
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Journal Article
Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations
Fasulo, Francesca, Mitra, Abhishek, Muñoz-García, Ana B., Pavone, Michele, Gagliardi, Laura
Published in Journal of physical chemistry. C (02.05.2024)
Published in Journal of physical chemistry. C (02.05.2024)
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Journal Article
First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives
Massaro, Arianna, Fasulo, Francesca, Pecoraro, Adriana, Langella, Aniello, Muñoz-García, Ana B, Pavone, Michele
Published in Physical chemistry chemical physics : PCCP (19.07.2023)
Published in Physical chemistry chemical physics : PCCP (19.07.2023)
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Journal Article
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
Pecoraro, Adriana, Fasulo, Francesca, Pavone, Michele, Muñoz-García, Ana B
Published in Chemical communications (Cambridge, England) (25.04.2023)
Published in Chemical communications (Cambridge, England) (25.04.2023)
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Journal Article
Triple A‐Site Cation Mixing in 2D Perovskite‐Inspired Antimony Halide Absorbers for Efficient Indoor Photovoltaics
Lamminen, Noora, Grandhi, Gopal Krishnamurthy, Fasulo, Francesca, Hiltunen, Arto, Pasanen, Hannu, Liu, Maning, Al‐Anesi, Basheer, Efimov, Alexander, Ali‐Löytty, Harri, Lahtonen, Kimmo, Mäkinen, Paavo, Matuhina, Anastasia, Muñoz‐García, Ana Belén, Pavone, Michele, Vivo, Paola
Published in Advanced energy materials (01.01.2023)
Published in Advanced energy materials (01.01.2023)
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Journal Article
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations
Fasulo, Francesca, Massaro, Arianna, Muñoz-García, Ana B., Pavone, Michele
Published in Journal of chemical theory and computation (08.08.2023)
Published in Journal of chemical theory and computation (08.08.2023)
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Journal Article
Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation
Fasulo, Francesca, Muñoz-García, Ana B, Massaro, Arianna, Crescenzi, Orlando, Huang, Chen, Pavone, Michele
Published in Journal of materials chemistry. A, Materials for energy and sustainability (14.03.2023)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (14.03.2023)
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Journal Article
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr 3 Nanocrystals
Grisorio, Roberto, Fasulo, Francesca, Muñoz-García, Ana Belén, Pavone, Michele, Conelli, Daniele, Fanizza, Elisabetta, Striccoli, Marinella, Allegretta, Ignazio, Terzano, Roberto, Margiotta, Nicola, Vivo, Paola, Suranna, Gian Paolo
Published in Nano letters (08.06.2022)
Published in Nano letters (08.06.2022)
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Journal Article
Less Is More: Simplified Fluorene-Based Dopant-Free Hole Transport Materials Promote the Long-Term Ambient Stability of Perovskite Solar Cells
Mäkinen, Paavo, Fasulo, Francesca, Liu, Maning, Grandhi, G. Krishnamurthy, Conelli, Daniele, Al-Anesi, Basheer, Ali-Löytty, Harri, Lahtonen, Kimmo, Toikkonen, Sami, Suranna, Gian Paolo, Muñoz-García, Ana Belén, Pavone, Michele, Grisorio, Roberto, Vivo, Paola
Published in Chemistry of materials (11.04.2023)
Published in Chemistry of materials (11.04.2023)
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Journal Article
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals
Grisorio, Roberto, Fasulo, Francesca, Muñoz-García, Ana Belén, Pavone, Michele, Conelli, Daniele, Fanizza, Elisabetta, Striccoli, Marinella, Allegretta, Ignazio, Terzano, Roberto, Margiotta, Nicola, Vivo, Paola, Suranna, Gian Paolo
Published in Nano letters (08.06.2022)
Published in Nano letters (08.06.2022)
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Journal Article
Colourless luminescent solar concentrators based on Iridium(III)-Phosphors
Fiorini, Valentina, Monti, Nicola, Vigarani, Giulia, Santi, Greta, Fasulo, Francesca, Massi, Massimiliano, Giorgini, Loris, Muñoz-García, Ana B., Pavone, Michele, Pucci, Andrea, Stagni, Stefano
Published in Dyes and pigments (01.09.2021)
Published in Dyes and pigments (01.09.2021)
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Journal Article
Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X‑ray Crystallography and Quantum Chemistry
Loreto, Domenico, Fasulo, Francesca, Muñoz-García, Ana B., Pavone, Michele, Merlino, Antonello
Published in Inorganic chemistry (06.06.2022)
Published in Inorganic chemistry (06.06.2022)
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Journal Article
Exchange of equatorial ligands in protein-bound paddlewheel Ru 2 5+ complexes: new insights from X-ray crystallography and quantum chemistry
Terán, Aarón, Fasulo, Francesca, Ferraro, Giarita, Sánchez-Peláez, Ana Edilia, Herrero, Santiago, Pavone, Michele, Muñoz-García, Ana Belén, Merlino, Antonello
Published in Inorganic chemistry frontiers (05.11.2024)
Published in Inorganic chemistry frontiers (05.11.2024)
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Journal Article
Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective
Fasulo, Francesca, Massaro, Arianna, Pecoraro, Adriana, Muñoz-García, Ana B., Pavone, Michele
Published in Current opinion in electrochemistry (01.12.2023)
Published in Current opinion in electrochemistry (01.12.2023)
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Journal Article
Exchange of equatorial ligands in protein-bound paddlewheel Ru25+ complexes: new insights from X-ray crystallography and quantum chemistry
Terán, Aarón, Fasulo, Francesca, Ferraro, Giarita, Sánchez-Peláez, Ana Edilia, Herrero, Santiago, Pavone, Michele, Muñoz-García, Ana Belén, Merlino, Antonello
Published in Inorganic chemistry frontiers (05.11.2024)
Published in Inorganic chemistry frontiers (05.11.2024)
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Journal Article