FORTUNELLI, ALESSANDRO
FORTUNELLI, ALESSANDRO
Istituto di Chimica dei Composti Organo Metallici - ICCOM - Sede Secondaria Pisa
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
2025 Ferretti, Alfonso; Melani, Giacomo; Benedetti, Luca; Sorodoc, Robert A.; Fortunelli, Alessandro; Brancato, Giuseppe
Ammonia Evolution in Glycine Pyrolysis via Ionic-Pair Reaction Mechanisms
2025 Lupi, Jacopo; Roongcharoen, Thantip; Sementa, Luca; Cicogna, Francesca; Nanni, Alessandro; Fortunelli, Alessandro
Electronic and structural effects of MgO(100) support on CO adsorption in coinage metal hexamers
2025 Luque-Ceballos, Jonathan C.; Fortunelli, Alessandro; Posada-Amarillas, Alvaro
Enhancing and understanding the stability of Ni catalysts via In-promotion for the steam reforming of oxygenates: An in-depth operando XRD-XAS and modeling investigation
2025 Fracchia, Martina; Roongcharoen, Thantip; Coduri, Mauro; Sementa, Luca; Saeedi, Soroosh; Nguyen, Xuan Trung; Stoian, Dragos Constantin; Pitzalis, Emanuela; Campanella, Beatrice; Evangelisti, Claudio; Fortunelli, Alessandro; Santo, Vladimiro Dal; Bossola, Filippo
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes
2025 Roongcharoen, Thantip; Conter, Giorgio; Melani, Giacomo; Sementa, Luca; Fortunelli, Alessandro
In Search of Structure’ Links Across Length Scales: Crossover Among Structural Motifs, Energetics, and Magic Systems in Subnanometer Transition Metals Clusters
2025 Garcia‐alfonso, Ernesto; Roongcharoen, Thantip; Zuchowski, Piotr; Fortunelli, Alessandro
Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems
2025 Melani, Giacomo; Roongcharoen, Thantip; Conter, Giorgio; Sementa, Luca; Fortunelli, Alessandro
Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight
2025 Roongcharoen, Thantip; Sementa, Luca; Fortunelli, Alessandro
Porosity Local Analysis (PoLA): A New Approach to Describe the Porous Volume Distribution in Amorphous Carbons
2025 Zoccante, Alberto; D'Amore, Maddalena; Guido, Ciro Achille; Fortunelli, Alessandro; Conter, Giorgio; Marchese, Leonardo; Cossi, Maurizio
Revolutionizing Ammonia Synthesis: FeCoNiAlSi High-Entropy Alloy Catalyst for Low-Pressure, Low-Temperature Applications
2025 Shen, Yidi; Sementa, Luca; Johnson, Duane D.; Fortunelli, Alessandro; An, Qi; Goddard, William A.
The Role of Nitrogen on Industrially Important ZnO/Cu Catalysts for Conversion of CO2 to Methanol
2025 Dastider, Saptarshi Ghosh; Fortunelli, Alessandro; Haldar, Krishna Kanta; Mondal, Krishnakanta
Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions
2024 Avcı, Öyküm N.; Sementa, Luca; Fortunelli, Alessandro
Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18
2024 D'Antoni, Pierpaolo; Sementa, Luca; Bonacchi, Sara; Reato, Mattia; Maran, Flavio; Fortunelli, Alessandro; Stener, Mauro
Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling
2024 Baachaoui, Sabrine; Hajlaoui, Rabiaa; Aoun, Sami Ben; Fortunelli, Alessandro; Sementa, Luca; Raouafi, Noureddine
Dichroism of plasmonic chiral nanoalloys by rational design
2024 D'Antoni, P.; Toffoli, D.; Fronzoni, G.; Stener, M.; Sementa, L.; Fortunelli, A.
Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics
2024 Xiao, Kailu; Zhang, Wei; Zhu, Mingquan; Yin, Qiuyun; Fortunelli, Alessandro; Goddard, William A.; Wu, Xianqian
Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells
2024 Peng, Bosi; Liu, Zeyan; Sementa, Luca; Jia, Qingying; Sun, Qiang; Segre, Carlo U.; Liu, Ershuai; Xu, Mingjie; Tsai, Yu-Han; Yan, Xingxu; Zhao, Zipeng; Huang, Jin; Pan, Xiaoqing; Duan, Xiangfeng; Fortunelli, Alessandro; Huang, Yu
First-Principles Design of Ohmic FET Devices from 2D Transition Metal Dichalcogenides
2024 Golsanamlou, Zahra; Fortunelli, Alessandro; Sementa, Luca
Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations
2024 Conter, Giorgio; Monti, Susanna; Barcaro, Giovanni; Goddard, William A.; Fortunelli, Alessandro
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes
2024 Roongcharoen, Thantip; Conter, Giorgio; Sementa, Luca; Melani, Giacomo; Fortunelli, Alessandro
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials | 1-gen-2025 | Ferretti, Alfonso; Melani, Giacomo; Benedetti, Luca; Sorodoc, Robert A.; Fortunelli, Alessandro; Brancato, Giuseppe | |
| Ammonia Evolution in Glycine Pyrolysis via Ionic-Pair Reaction Mechanisms | 1-gen-2025 | Lupi, Jacopo; Roongcharoen, Thantip; Sementa, Luca; Cicogna, Francesca; Nanni, Alessandro; Fortunelli, Alessandro | |
| Electronic and structural effects of MgO(100) support on CO adsorption in coinage metal hexamers | 1-gen-2025 | Luque-Ceballos, Jonathan C.; Fortunelli, Alessandro; Posada-Amarillas, Alvaro | |
| Enhancing and understanding the stability of Ni catalysts via In-promotion for the steam reforming of oxygenates: An in-depth operando XRD-XAS and modeling investigation | 1-gen-2025 | Fracchia, Martina; Roongcharoen, Thantip; Coduri, Mauro; Sementa, Luca; Saeedi, Soroosh; Nguyen, Xuan Trung; Stoian, Dragos Constantin; Pitzalis, Emanuela; Campanella, Beatrice; Evangelisti, Claudio; Fortunelli, Alessandro; Santo, Vladimiro Dal; Bossola, Filippo | |
| Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes | 1-gen-2025 | Roongcharoen, Thantip; Conter, Giorgio; Melani, Giacomo; Sementa, Luca; Fortunelli, Alessandro | |
| In Search of Structure’ Links Across Length Scales: Crossover Among Structural Motifs, Energetics, and Magic Systems in Subnanometer Transition Metals Clusters | 1-gen-2025 | Garcia‐alfonso, Ernesto; Roongcharoen, Thantip; Zuchowski, Piotr; Fortunelli, Alessandro | |
| Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems | 1-gen-2025 | Melani, Giacomo; Roongcharoen, Thantip; Conter, Giorgio; Sementa, Luca; Fortunelli, Alessandro | |
| Mechanistic Investigation of Methanol Aqueous-Phase Reforming via Water Dissociation over Pt and Pt–Mn Catalysts: A Density Functional Theory Insight | 1-gen-2025 | Roongcharoen, Thantip; Sementa, Luca; Fortunelli, Alessandro | |
| Porosity Local Analysis (PoLA): A New Approach to Describe the Porous Volume Distribution in Amorphous Carbons | 1-gen-2025 | Zoccante, Alberto; D'Amore, Maddalena; Guido, Ciro Achille; Fortunelli, Alessandro; Conter, Giorgio; Marchese, Leonardo; Cossi, Maurizio | |
| Revolutionizing Ammonia Synthesis: FeCoNiAlSi High-Entropy Alloy Catalyst for Low-Pressure, Low-Temperature Applications | 1-gen-2025 | Shen, Yidi; Sementa, Luca; Johnson, Duane D.; Fortunelli, Alessandro; An, Qi; Goddard, William A. | |
| The Role of Nitrogen on Industrially Important ZnO/Cu Catalysts for Conversion of CO2 to Methanol | 1-gen-2025 | Dastider, Saptarshi Ghosh; Fortunelli, Alessandro; Haldar, Krishna Kanta; Mondal, Krishnakanta | |
| Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions | 1-gen-2024 | Avcı, Öyküm N.; Sementa, Luca; Fortunelli, Alessandro | |
| Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters Au24Pt(SR)18, Ag24Pt(SR)18, and Ag25(SR)18 | 1-gen-2024 | D'Antoni, Pierpaolo; Sementa, Luca; Bonacchi, Sara; Reato, Mattia; Maran, Flavio; Fortunelli, Alessandro; Stener, Mauro | |
| Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling | 1-gen-2024 | Baachaoui, Sabrine; Hajlaoui, Rabiaa; Aoun, Sami Ben; Fortunelli, Alessandro; Sementa, Luca; Raouafi, Noureddine | |
| Dichroism of plasmonic chiral nanoalloys by rational design | 1-gen-2024 | D'Antoni, P.; Toffoli, D.; Fronzoni, G.; Stener, M.; Sementa, L.; Fortunelli, A. | |
| Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics | 1-gen-2024 | Xiao, Kailu; Zhang, Wei; Zhu, Mingquan; Yin, Qiuyun; Fortunelli, Alessandro; Goddard, William A.; Wu, Xianqian | |
| Embedded oxide clusters stabilize sub-2 nm Pt nanoparticles for highly durable fuel cells | 1-gen-2024 | Peng, Bosi; Liu, Zeyan; Sementa, Luca; Jia, Qingying; Sun, Qiang; Segre, Carlo U.; Liu, Ershuai; Xu, Mingjie; Tsai, Yu-Han; Yan, Xingxu; Zhao, Zipeng; Huang, Jin; Pan, Xiaoqing; Duan, Xiangfeng; Fortunelli, Alessandro; Huang, Yu | |
| First-Principles Design of Ohmic FET Devices from 2D Transition Metal Dichalcogenides | 1-gen-2024 | Golsanamlou, Zahra; Fortunelli, Alessandro; Sementa, Luca | |
| Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations | 1-gen-2024 | Conter, Giorgio; Monti, Susanna; Barcaro, Giovanni; Goddard, William A.; Fortunelli, Alessandro | |
| Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes | 1-gen-2024 | Roongcharoen, Thantip; Conter, Giorgio; Sementa, Luca; Melani, Giacomo; Fortunelli, Alessandro |