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Journal of Chemical Theory and Computation|February 6, 2025
Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM CalculationsFrancesca Fasulo, Aarón Terán, Michele Pavone, et al.Chemical Communications (Cambridge, England)|April 11, 2023
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskitesAdriana Pecoraro, Francesca Fasulo, Michele Pavone, et al.Journal of Chemical Theory and Computation|July 11, 2023
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster CalculationsFrancesca Fasulo, Arianna Massaro, Ana B Muñoz-García, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|November 12, 2025
Electronic Structure and Interfacial Hole Transfer in a Di-Rhodium Photocatalyst on a p‑Type NiO ElectrodeFrancesca Fasulo, Adriana Pecoraro, Ana B Muñoz-García, et al.Inorganic Chemistry|May 24, 2022
Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum ChemistryDomenico Loreto, Francesca Fasulo, Ana B Muñoz-García, et al.Physical Chemistry Chemical Physics : PCCP|July 5, 2023
First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectivesArianna Massaro, Francesca Fasulo, Adriana Pecoraro, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|August 5, 2026
Adsorption and Reactivity of Na+ Salt and Room-Temperature Ionic Liquid at Na Metal SurfaceRanjini Sarkar, Francesca Fasulo, Ana Belén Muñoz-García, et al.International Journal of Biological Macromolecules|November 17, 2024
Deciphering the role of neutral diruthenium complexes in protein bindingGiarita Ferraro, Aarón Terán, Francesco Galardo, et al.Nano Letters|May 24, 2022
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 NanocrystalsRoberto Grisorio, Francesca Fasulo, Ana Belén Muñoz-García, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|July 24, 2026
Electronic structure and charge transfer at heterogeneous functional interfaces in energy conversion devicesAdriana Pecoraro, Michael Alejandro Zambrano-Angulo, Francesca Fasulo, et al.Pageof 1