| In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals R Grisorio, F Fasulo, AB Muñoz-García, M Pavone, D Conelli, E Fanizza, ... Nano Letters 22 (11), 4437-4444, 2022 | 46 | 2022 |
| Triple A‐site cation mixing in 2D perovskite‐inspired antimony halide absorbers for efficient indoor photovoltaics N Lamminen, GK Grandhi, F Fasulo, A Hiltunen, H Pasanen, M Liu, ... Advanced Energy Materials 13 (4), 2203175, 2023 | 24 | 2023 |
| Dynamics of Water Dissociative Adsorption on TiO2 Anatase (101) at Monolayer Coverage and Below F Fasulo, GM Piccini, AB Muñoz-García, M Pavone, M Parrinello The Journal of Physical Chemistry C 126 (37), 15752-15758, 2022 | 18 | 2022 |
| Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation F Fasulo, AB Muñoz-García, A Massaro, O Crescenzi, C Huang, ... Journal of Materials Chemistry A 11 (11), 5660-5669, 2023 | 15 | 2023 |
| Colourless luminescent solar concentrators based on Iridium (III)-Phosphors V Fiorini, N Monti, G Vigarani, G Santi, F Fasulo, M Massi, L Giorgini, ... Dyes and Pigments 193, 109532, 2021 | 12 | 2021 |
| Less is more: simplified fluorene-based dopant-free hole transport materials promote the long-term ambient stability of perovskite solar cells P Mäkinen, F Fasulo, M Liu, GK Grandhi, D Conelli, B Al-Anesi, ... Chemistry of Materials 35 (7), 2975-2987, 2023 | 10 | 2023 |
| First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives A Massaro, F Fasulo, A Pecoraro, A Langella, AB Muñoz-García, ... Physical Chemistry Chemical Physics 25 (28), 18623-18641, 2023 | 9 | 2023 |
| Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study F Fasulo, A Massaro, AB Muñoz-García, M Pavone Journal of Materials Research 37 (19), 3216-3226, 2022 | 9 | 2022 |
| Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective F Fasulo, A Massaro, A Pecoraro, AB Muñoz-García, M Pavone Current Opinion in Electrochemistry, 101412, 2023 | 7 | 2023 |
| New insights on singlet oxygen release from Li-air battery cathode: Periodic DFT versus CASPT2 embedded cluster calculations F Fasulo, A Massaro, AB Muñoz-García, M Pavone Journal of Chemical Theory and Computation 19 (15), 5210-5220, 2023 | 7 | 2023 |
| Unexpected imidazole coordination to the dirhodium center in a protein environment: Insights from X-ray crystallography and quantum chemistry D Loreto, F Fasulo, AB Muñoz-García, M Pavone, A Merlino Inorganic Chemistry 61 (22), 8402-8405, 2022 | 6 | 2022 |
| First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites A Pecoraro, F Fasulo, M Pavone, AB Muñoz-García Chemical Communications 59 (34), 5055-5058, 2023 | 5 | 2023 |
| Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations F Fasulo, A Mitra, AB Muñoz-García, M Pavone, L Gagliardi The Journal of Physical Chemistry C 128 (17), 7343-7351, 2024 | 2 | 2024 |
| Elucidating Structural and Electronic Features of PEO/(101)-TiO2 Anatase Interfaces through First-Principles Metadynamics Simulations A Massaro, F Fasulo, AB Muñoz-García, M Pavone The Journal of Physical Chemistry C, 2024 | | 2024 |
| Deciphering the role of neutral diruthenium complexes in protein binding G Ferraro, A Terán, F Galardo, R Lucignano, D Picone, L Massai, ... International Journal of Biological Macromolecules, 137691, 2024 | | 2024 |
| Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries A Massaro, F Fasulo, A Langella, AB Muñoz-Garcia, M Pavone Computational Design of Battery Materials, 367-401, 2024 | | 2024 |
| Exchange of equatorial ligands in protein-bound paddlewheel Ru 2 5+ complexes: new insights from X-ray crystallography and quantum chemistry A Terán, F Fasulo, G Ferraro, AE Sánchez-Peláez, S Herrero, M Pavone, ... Inorganic Chemistry Frontiers 11 (22), 7803-7811, 2024 | | 2024 |
| Reactivity of VC Electrolyte at Li-Metal Electrode: New Insights on SEI Initial Formation from Density Functional Embedding Theory M Pavone, F Fasulo, AB Munoz Garcia Electrochemical Society Meeting Abstracts 242, 486-486, 2022 | | 2022 |
| Na uptake at TiO F Fasulo, A Massaro, AB Muñoz‑García, M Pavone | | 2022 |
| Studio computazionale di nuovi HTM organici e inorganici per celle solari a perovskite A Pecoraro, F Fasulo, GV Sannino, P Maddalena, C De, MP Lisio, ... | | 2021 |