Michele Pavone

University of Naples Federico II

Italy

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Articles (20)

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2025

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2022

Collaborators (4)

Basheer AL-Anesi

University of Tampere

FINLAND

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Arianna Massaro

University of Naples Federico II

ITALY

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Pasqualino Maria MADDALENA

Professore Ordinario

Università degli Studi di Napoli Federico II

ITALY

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Ana B. Muñoz-García

University of Naples Federico II

ITALY

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Michele Pavone

Research Interests

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Articles (20)

Optical and charge transport properties of methylammonium versus triple-cation lead halide perovskites: a combined theoretical and experimental study

Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes

Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations

The promise of operational stability in pnictogen-based perovskite-inspired solar cells

Unveiling enhanced hole transfer mechanism in perovskite solar cells with a self-assembled monolayer and [1]benzothieno[3,2-b][1]benzothiophene interlayer

P2-Type Na0.84Li0.1Ni0.27Mn0.63O2-Layered Oxide Na-Ion Battery Cathode: Structural Insights and Electrochemical Compatibility with Room-Temperature Ionic Liquids

First-Principles Insights on Solid-State Phase Transitions in P2-NaxMnO2-Based High Energy Cathode during Na-Ion Battery Operations

Dissecting the Role of the Hole-Transport Layer in Cu2 AgBiI6 Solar Cells: An Integrated Experimental and Theoretical Study

Elucidating Structural and Electronic Features of PEO/(101)-TiO2 Anatase Interfaces through First-Principles Metadynamics Simulations

Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations

The role of Mg dopant concentration in tuning the performance of the SnO2 electron transport layer in perovskite solar cells

New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations

First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives

Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation

First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications

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

Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study

Reactivity of VC Electrolyte at Li-Metal Electrode: New Insights on SEI Initial Formation from Density Functional Embedding Theory

Dynamics of Water Dissociative Adsorption on TiO2 Anatase (101) at Monolayer Coverage and Below

Collaborators (4)

Basheer AL-Anesi

Arianna Massaro

Pasqualino Maria MADDALENA

Ana B. Muñoz-García

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