University of Cagliari
Antonio Cappai
Tailoring the transport coefficients and thermoelectric properties of Cs2NaYbCl6 perovskite by doping and nanoengineering: A first-principles based theoretical approach
2026-01-01 Cappai, Antonio; Melis, Claudio; Colombo, Luciano
Thermal Conductivity of Graphene Moiré Superlattices at Small Twist Angles: An Approach-to-Equilibrium Molecular Dynamics and Boltzmann Transport Study
2025-01-01 Manunza, Lorenzo; Dettori, Riccardo; Cappai, Antonio; Melis, Claudio
A machine-learned interatomic potential for defects investigation in lead-free double perovskite Cs2NaYbCl6
2025-01-01 Dettori, Riccardo; Cappai, Antonio; Melis, Claudio; Colombo, Luciano
Role of electron-phonon scattering on thermoelectric coefficients in pristine Cs2NaYbCl6 perovskite: A full DFT approach
2025-01-01 Cappai, Antonio; Melis, Claudio; Colombo, Luciano
A Theoretical Investigation on Coupled Mass‐charge Transport in a Binary Fluid
2025-01-01 Cappai, Antonio; Loi, Daniele; Melis, Claudio; Colombo, Luciano
Thermodynamics and kinetics of early stages of carbon dot formation: a case of citric acid and ethylenediamine reaction
2025-01-01 Pykal, Martin; Nociarová, Jela; Řeha, David; Filo, Juraj; Šebela, Marek; Zajíček, Petr; Paloncýová, Markéta; Olla, Chiara; Mocci, Francesca; Cappai, Antonio; Carbonaro, Carlo Maria; Baďura, Zdeněk; Zdražil, Lukáš; Zbořil, Radek; Rogach, Andrey L.; Medveď, Miroslav; Otyepka, Michal
Fisica degli atomi, delle molecole e dei solidi: Esercizi sulla struttura della materia con soluzioni commentate
2024-01-01 Cappai, Antonio; Colombo, Luciano; Panai, Robert
Graphene quantum dots and carbon nanodots: modeling of zero-dimensional carbon nanomaterials
2024-01-01 Carbonaro, CARLO MARIA; Engelbrecht, Leon; Olla, Chiara; Cappai, Antonio; Maria, ; Casula, Francesca; Melis, Claudio; Stagi, Luigi; Laaksonen, Aatto; Mocci, Francesca
An Ab Initio Investigation of Ultra‐Low Thermal Conductivity in Organically Functionalized TaS2${\rm TaS}_2$
2024-01-01 Siddi, Francesco; Cappai, Antonio; Colombo, Luciano; Melis, Claudio
Introducing the concept of generalized thermal diffusivity to understand coupled heat–charge transport in ionic solutions
2024-01-01 Cappai, Antonio; Dettori, Riccardo; Marini, Federica; Melis, Claudio; Colombo, Luciano
Manipulating molecular orientation in vapor-deposited organic semiconductor glasses via in situ electric fields: a molecular dynamics study
2024-01-01 Rodríguez-López, Marta; Gonzalez-Silveira, Marta; Cappai, Antonio; Dettori, Riccardo; Rodríguez-Tinoco, Cristian; Melis, Claudio; Colombo, Luciano; Rodríguez-Viejo, Javier
Modeling the Coupled Mass‐Heat Transport in Lennard–Jones‐Like Binary Mixtures by Approach‐to‐Equilibrium Molecular Dynamics
2024-01-01 Cappai, Antonio; Colombo, Luciano; Melis, Claudio
Slow magnetic relaxation in a heteroleptic anilate-based DyIII metal–organic framework
2024-01-01 Oggianu, Mariangela; Bertolotti, Federica; Manna, Fabio; Congiu, Francesco; Cappai, Antonio; Melis, Claudio; Concas, Giorgio; Avarvari, Narcis; Masciocchi, Norberto; Mercuri, Maria Laura
Molecular Dynamics Simulations of Thermal Transport in Solid State Systems
2023-01-01 Cappai, Antonio; Melis, Claudio; Colombo, Luciano; Dettori, Riccardo
Strong Anharmonicity at the Origin of Anomalous Thermal Conductivity in Double Perovskite Cs2 NaYbCl6
2023-01-01 Cappai, Antonio; Melis, Claudio; Marongiu, Daniela; Quochi, Francesco; Saba, Michele; Congiu, Francesco; He, Yihui; Slade, Tyler J; Kanatzidis, Mercouri G; Colombo, Luciano
Phosphorescence by Trapping Defects in Boric Acid Induced by Thermal Processing
2023-01-01 Stagi, L; Malfatti, L; Zollo, A; Livraghi, S; Carboni, D; Chiriu, D; Corpino, R; Ricci, Pc; Cappai, A; Carbonaro, Cm; Enzo, S; Khaleel, A; Adamson, A; Gervais, C; Falqui, A; Innocenzi, P
Exploring the Impact of Nitrogen Doping on the Optical Properties of Carbon Dots Synthesized from Citric Acid
2023-01-01 Olla, Chiara; Cappai, Antonio; Porcu, Stefania; Stagi, Luigi; Fantauzzi, Marzia; Casula, Maria Francesca; Mocci, Francesca; Corpino, Riccardo; Chiriu, Daniele; Ricci, Pier Carlo; Carbonaro, Carlo Maria
Selecting molecular or surface centers in carbon dots-silica hybrids to tune the optical emission: A photo-physics study down to the atomistic level
2023-01-01 Olla, Chiara; Ricci, Pier Carlo; Chiriu, Daniele; Fantauzzi, Marzia; Casula, Maria Francesca; Mocci, Francesca; Cappai, Antonio; Porcu, Stefania; Stagi, Luigi; Carbonaro, Carlo Maria
Carbon Nanodots from an In Silico Perspective
2022-01-01 Mocci, Francesca; de Villiers Engelbrecht, Leon; Olla, Chiara; Cappai, Antonio; Casula, Maria Francesca; Melis, Claudio; Stagi, Luigi; Laaksonen, Aatto; Carbonaro, Carlo Maria
Atomistic investigation of conjugated polymers for thermoelectric applications: from morphology to transport properties
2021-02-08
Formation of citrazinic acid ions and their contribution to optical and magnetic features of carbon nanodots: A combined experimental and computational approach
2021-01-01 Mocci, F.; Olla, C.; Cappai, A.; Corpino, R.; Ricci, P. C.; Chiriu, D.; Salis, M.; Carbonaro, C. M.
Insight into the Molecular Model in Carbon Dots through Experimental and Theoretical Analysis of Citrazinic Acid in Aqueous Solution
2021-01-01 Cappai, A.; Melis, C.; Stagi, L.; Ricci, P. C.; Mocci, F.; Carbonaro, C. M.
Impact of synthetic conditions on the anisotropic thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT): A molecular dynamics investigation
2020-01-01 Cappai, A.; Antidormi, A.; Bosin, A.; Narducci, D.; Colombo, L.; Melis, C.
Driving the polymerization of PEDOT:PSS by means of a nanoporous template: Effects on the structure
2019-01-01 Pinna, Andrea; Casula, M. F.; Pilia, L.; Cappai, A.; Melis, C.; Ricci, P. C.; Carbonaro, C. M.
Interplay between synthetic conditions and micromorphology in poly (3, 4-ethylenedioxythiophene): tosylate (PEDOT: Tos): an atomistic investigation
2019-01-01 Cappai, Antonio; Antidormi, Aleandro; Bosin, Andrea; Galliani, Daniela.; Narducci, Dario; Melis, Claudio.
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