Sfoglia per Autore D'AMORE, MADDALENA
Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials
2024-01-01 Bonometti, Laura; Daga, Loredana E.; Rocca, Riccardo; Marana, Naiara L.; Casassa, Silvia; D'Amore, Maddalena; Laasonen, Kari; Petit, Martin; Silveri, Fabrizio; Sgroi, Mauro F.; Ferrari, Anna M.; Maschio, Lorenzo
A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applications
2024-01-01 Marana, Naiara Leticia; Silveri, Fabrizio; de Oliveira Gomes, Eduardo; Donà, Lorenzo; D'Amore, Maddalena; Ascrizzi, Eleonora; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations
2023-01-01 D’Amore, Maddalena; Yang, Moon Young; Das, Tridip; Ferrari, Anna Maria; Kim, Minho M.; Rocca, Riccardo; Sgroi, Mauro; Fortunelli, Alessandro; Goddard, William A.
Computational Understanding of Delithiation, Overlithiation, and Transport Properties in Disordered Cubic Rock-Salt Type Li2TiS3
2023-01-01 Rocca, Riccardo; Sgroi, Mauro Francesco; D’Amore, Maddalena; Li Pira, Nello; Ferrari, Anna Maria
Stability and Formation of the Li3PS4/Li, Li3PS4/Li2S, and Li2S/Li Interfaces: A Theoretical Study
2023-01-01 Marana, Naiara Leticia; Casassa, Silvia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Silveri, Fabrizio; D’Amore, Maddalena; Ferrari, Anna Maria
Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals
2022-01-01 Marana, Naiara Leticia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria; D'Amore, Maddalena; Casassa, Silvia
Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View
2022-01-01 Rocca, R.; Sgroi, M. F.; Camino, B.; D'Amore, M.; Ferrari, A. M.
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies
2022-01-01 Ferrari, A. M.; D'Amore, M.; El-Kelany, K. E.; Gentile, F. S.; Dovesi, R.
Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT
2022-01-01 D’Amore, Maddalena; Taniike, Toshiaki; Terano, Minoru; Ferrari, Anna Maria
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants
2022-01-01 Ferrari, A. M.; El-Kelany, K. E.; Gentile, F. S.; D'Amore, M.; Romeo, E.; Dovesi, R.
Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT
2022-01-01 D'Amore, M; Taniike, T; Terano, M; Ferrari, ; A, M
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor
2022-01-01 D'Amore, Maddalena; Daga, Loredana Edith; Rocca, Riccardo; Sgroi, Mauro Francesco; Marana, Naiara Leticia; Casassa, Silvia Maria; Maschio, Lorenzo; Ferrari, Anna Maria
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants
2022-01-01 Ferrari, Am.; El-Kelany, K E; Gentile, F S; D'Amore, M; Romeo, E; Dovesi, R
Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View
2022-01-01 Rocca, R; Sgroi, M F; Camino, B; D'Amore, M; Ferrari, A M
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies
2022-01-01 Ferrari, A M; D'Amore, M; El-Kelany, K E; Gentile, F S; Dovesi, R
Quasi-Hexagonal to Lepidocrocite-like Transition in TiO2 Ultrathin Films on Cu(001)
2021-01-01 Sorrentino, A. L.; Serrano, G.; Poggini, L.; Cortigiani, B.; El-Kelany, K. E.; D'Amore, M.; Ferrari, A. M.; Atrei, A.; Caneschi, A.; Sessoli, R.; Mannini, M.
The NV-⋯N+charged pair in diamond: A quantum-mechanical investigation
2021-01-01 Ferrari, A. M.; El-Kelany, K. E.; Gentile, F. S.; D'Amore, M.; Dovesi, R.
Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT
2021-01-01 D'Amore, M.; Takasao, G.; Chikuma, H.; Wada, T.; Taniike, T.; Pascale, F.; Ferrari, A. M.
Inelastic Neutron Scattering Investigation of MgCl2Nanoparticle-Based Ziegler-Natta Catalysts for Olefin Polymerization
2020-01-01 D'Amore, M.; Piovano, A.; Vottero, E.; Piovano, A.; Rudic, S.; Erba, A.; Groppo, E.; Civalleri, B.
Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation
2020-01-01 Piovano, Alessandro; D'Amore, Maddalena; Wada, Toru; Cleto Bruzzese, Paolo; Takasao, Gentoku; Thakur, Ashutosh; Chammingkwan, Patchanee; Terano, Minoru; Civalleri, Bartolomeo; Bordiga, Silvia; Taniike, Toshiaki; Groppo, Elena
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials | 1-gen-2024 | Bonometti, Laura; Daga, Loredana E.; Rocca, Riccardo; Marana, Naiara L.; Casassa, Silvia; D'Amore, Maddalena; Laasonen, Kari; Petit, Martin; Silveri, Fabrizio; Sgroi, Mauro F.; Ferrari, Anna M.; Maschio, Lorenzo | |
A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applications | 1-gen-2024 | Marana, Naiara Leticia; Silveri, Fabrizio; de Oliveira Gomes, Eduardo; Donà, Lorenzo; D'Amore, Maddalena; Ascrizzi, Eleonora; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria | |
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations | 1-gen-2023 | D’Amore, Maddalena; Yang, Moon Young; Das, Tridip; Ferrari, Anna Maria; Kim, Minho M.; Rocca, Riccardo; Sgroi, Mauro; Fortunelli, Alessandro; Goddard, William A. | |
Computational Understanding of Delithiation, Overlithiation, and Transport Properties in Disordered Cubic Rock-Salt Type Li2TiS3 | 1-gen-2023 | Rocca, Riccardo; Sgroi, Mauro Francesco; D’Amore, Maddalena; Li Pira, Nello; Ferrari, Anna Maria | |
Stability and Formation of the Li3PS4/Li, Li3PS4/Li2S, and Li2S/Li Interfaces: A Theoretical Study | 1-gen-2023 | Marana, Naiara Leticia; Casassa, Silvia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Silveri, Fabrizio; D’Amore, Maddalena; Ferrari, Anna Maria | |
Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals | 1-gen-2022 | Marana, Naiara Leticia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria; D'Amore, Maddalena; Casassa, Silvia | |
Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View | 1-gen-2022 | Rocca, R.; Sgroi, M. F.; Camino, B.; D'Amore, M.; Ferrari, A. M. | |
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies | 1-gen-2022 | Ferrari, A. M.; D'Amore, M.; El-Kelany, K. E.; Gentile, F. S.; Dovesi, R. | |
Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT | 1-gen-2022 | D’Amore, Maddalena; Taniike, Toshiaki; Terano, Minoru; Ferrari, Anna Maria | |
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants | 1-gen-2022 | Ferrari, A. M.; El-Kelany, K. E.; Gentile, F. S.; D'Amore, M.; Romeo, E.; Dovesi, R. | |
Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT | 1-gen-2022 | D'Amore, M; Taniike, T; Terano, M; Ferrari, ; A, M | |
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor | 1-gen-2022 | D'Amore, Maddalena; Daga, Loredana Edith; Rocca, Riccardo; Sgroi, Mauro Francesco; Marana, Naiara Leticia; Casassa, Silvia Maria; Maschio, Lorenzo; Ferrari, Anna Maria | |
Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants | 1-gen-2022 | Ferrari, Am.; El-Kelany, K E; Gentile, F S; D'Amore, M; Romeo, E; Dovesi, R | |
Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View | 1-gen-2022 | Rocca, R; Sgroi, M F; Camino, B; D'Amore, M; Ferrari, A M | |
The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies | 1-gen-2022 | Ferrari, A M; D'Amore, M; El-Kelany, K E; Gentile, F S; Dovesi, R | |
Quasi-Hexagonal to Lepidocrocite-like Transition in TiO2 Ultrathin Films on Cu(001) | 1-gen-2021 | Sorrentino, A. L.; Serrano, G.; Poggini, L.; Cortigiani, B.; El-Kelany, K. E.; D'Amore, M.; Ferrari, A. M.; Atrei, A.; Caneschi, A.; Sessoli, R.; Mannini, M. | |
The NV-⋯N+charged pair in diamond: A quantum-mechanical investigation | 1-gen-2021 | Ferrari, A. M.; El-Kelany, K. E.; Gentile, F. S.; D'Amore, M.; Dovesi, R. | |
Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT | 1-gen-2021 | D'Amore, M.; Takasao, G.; Chikuma, H.; Wada, T.; Taniike, T.; Pascale, F.; Ferrari, A. M. | |
Inelastic Neutron Scattering Investigation of MgCl2Nanoparticle-Based Ziegler-Natta Catalysts for Olefin Polymerization | 1-gen-2020 | D'Amore, M.; Piovano, A.; Vottero, E.; Piovano, A.; Rudic, S.; Erba, A.; Groppo, E.; Civalleri, B. | |
Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation | 1-gen-2020 | Piovano, Alessandro; D'Amore, Maddalena; Wada, Toru; Cleto Bruzzese, Paolo; Takasao, Gentoku; Thakur, Ashutosh; Chammingkwan, Patchanee; Terano, Minoru; Civalleri, Bartolomeo; Bordiga, Silvia; Taniike, Toshiaki; Groppo, Elena |
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