FORTUNELLI, ALESSANDRO
FORTUNELLI, ALESSANDRO
Istituto di Chimica dei Composti OrganoMetallici - ICCOM -
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
Parametric and sensitive analysis of Pd-Ag membrane reactor performance in biogas reforming to generate decarbonized hydrogen by Computational Fluid Dynamic-Response Surface Methodology
2024 Ghasemzadeh, K.; Torabi, T.; Yousefi Amiri, T.; Fortunelli, A.; Iulianelli, A.
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3-6)
2023 D'Antoni, Pierpaolo; Medves, Marco; Toffoli, Daniele; Fortunelli, Alessandro; Stener, Mauro; Visscher, Lucas
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels
2023 Conter, Giorgio; Xiao, Kailu; Wu, Xianqian; A Goddard, William; Iii, ; Fortunelli, Alessandro
Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity
2023 A Kadam, Shashikant; Sandoval, Stefania; Bastl, Zdenek; Simkovicova, Karolina; Kvitek, Libor; Jasik, Juraj; Elzbieta Olszowka, Joanna; Valtera, Stanislav; Vaidulych, Mykhailo; Moravkova, Jaroslava; Sazama, Petr; Kubicka, David; Travert, Arnaud; A van Bokhoven, Jeroen; Fortunelli, Alessandro; Kleibert, Armin; Kalbac, Martin; Vajda, Stefan
Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?
2023 Dastider, Sg; Panigrahi, Ar; Banerjee, A; Haldar, Kk; Fortunelli, A; Mondal, K
Electrostatic tuning of transmission in NbS2/WSe2 two-dimensional lateral heterostructures: A computational study
2023 Kumari, Poonam; Golsanamlou, Zahra; Smogunov, Alexander; Sementa, Luca; Fortunelli, Alessandro
Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support
2023 Lee, Hy; Yu, Th; Shin, Ch; Fortunelli, A; Ji, Sg; Kim, Y; Kang, Th; Lee, Bj; Merinov, Bv; Goddard, Wa; Choi, Ch; Yu, Js
Oxidation and de-alloying of PtMn particle models: a computational investigation
2023 Roongcharoen, T; Yang, X; Han, S; Sementa, L; Vegge, T; Hansen, Ha; Fortunelli, A
Substitutional p-Type Doping in NbS2-MoS2 Lateral Heterostructures Grown by MOCVD
2023 Wang, Z; Tripathi, M; Golsanamlou, Z; Kumari, P; Lovarelli, G; Mazziotti, F; Logoteta, D; Fiori, G; Sementa, L; Marega, Gm; Ji, Hg; Zhao, Y; Radenovic, A; Iannaccone, G; Fortunelli, A; Kis, A
Tailoring Graphene Functionalization with Organic Residues for Selective Sensing of Nitrogenated Compounds: Structure and Transport Properties via QM Simulations
2023 Baachaoui, Sabrine; Sementa, Luca; Hajlaoui, Rabiaa; Aldulaijan, Sarah; Fortunelli, Alessandro; Dhouib, Adnene; Raouafi, Noureddine
The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster
2023 Monti, M; Brancolini, G; Coccia, E; Toffoli, D; Fortunelli, A; Corni, S; Aschi, M; Stener, M
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| 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 | |
| Parametric and sensitive analysis of Pd-Ag membrane reactor performance in biogas reforming to generate decarbonized hydrogen by Computational Fluid Dynamic-Response Surface Methodology | 1-gen-2024 | Ghasemzadeh, K.; Torabi, T.; Yousefi Amiri, T.; Fortunelli, A.; Iulianelli, A. | |
| A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3-6) | 1-gen-2023 | D'Antoni, Pierpaolo; Medves, Marco; Toffoli, Daniele; Fortunelli, Alessandro; Stener, Mauro; Visscher, Lucas | |
| Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels | 1-gen-2023 | Conter, Giorgio; Xiao, Kailu; Wu, Xianqian; A Goddard, William; Iii, ; Fortunelli, Alessandro | |
| Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity | 1-gen-2023 | A Kadam, Shashikant; Sandoval, Stefania; Bastl, Zdenek; Simkovicova, Karolina; Kvitek, Libor; Jasik, Juraj; Elzbieta Olszowka, Joanna; Valtera, Stanislav; Vaidulych, Mykhailo; Moravkova, Jaroslava; Sazama, Petr; Kubicka, David; Travert, Arnaud; A van Bokhoven, Jeroen; Fortunelli, Alessandro; Kleibert, Armin; Kalbac, Martin; Vajda, Stefan | |
| Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst? | 1-gen-2023 | Dastider, Sg; Panigrahi, Ar; Banerjee, A; Haldar, Kk; Fortunelli, A; Mondal, K | |
| Electrostatic tuning of transmission in NbS2/WSe2 two-dimensional lateral heterostructures: A computational study | 1-gen-2023 | Kumari, Poonam; Golsanamlou, Zahra; Smogunov, Alexander; Sementa, Luca; Fortunelli, Alessandro | |
| Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support | 1-gen-2023 | Lee, Hy; Yu, Th; Shin, Ch; Fortunelli, A; Ji, Sg; Kim, Y; Kang, Th; Lee, Bj; Merinov, Bv; Goddard, Wa; Choi, Ch; Yu, Js | |
| Oxidation and de-alloying of PtMn particle models: a computational investigation | 1-gen-2023 | Roongcharoen, T; Yang, X; Han, S; Sementa, L; Vegge, T; Hansen, Ha; Fortunelli, A | |
| Substitutional p-Type Doping in NbS2-MoS2 Lateral Heterostructures Grown by MOCVD | 1-gen-2023 | Wang, Z; Tripathi, M; Golsanamlou, Z; Kumari, P; Lovarelli, G; Mazziotti, F; Logoteta, D; Fiori, G; Sementa, L; Marega, Gm; Ji, Hg; Zhao, Y; Radenovic, A; Iannaccone, G; Fortunelli, A; Kis, A | |
| Tailoring Graphene Functionalization with Organic Residues for Selective Sensing of Nitrogenated Compounds: Structure and Transport Properties via QM Simulations | 1-gen-2023 | Baachaoui, Sabrine; Sementa, Luca; Hajlaoui, Rabiaa; Aldulaijan, Sarah; Fortunelli, Alessandro; Dhouib, Adnene; Raouafi, Noureddine | |
| The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster | 1-gen-2023 | Monti, M; Brancolini, G; Coccia, E; Toffoli, D; Fortunelli, A; Corni, S; Aschi, M; Stener, M |