Sfoglia per Autore
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
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
Quantum mechanical simulation of various phases of KVF3perovskite
2022-01-01 El-Kelany, Khaled E; Pascale, Fabien; Platonenko, Alexander; Ferrari, Anna Maria; Dovesi, Roberto
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.
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
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, Maddalena; Taniike, Toshiaki; Terano, Minoru; Ferrari, Anna Maria
A Review of Mechanical and Chemical Sensors for Automotive Li-Ion Battery Systems
2022-01-01 Dotoli M.; Rocca R.; Giuliano M.; Nicol G.; Parussa F.; Baricco M.; Ferrari A.M.; Nervi C.; Sgroi M.F.
Monomeric (VO2+) and dimeric mixed valence (V2O33+) vanadium species at the surface of shape controlled TiO2 anatase nano crystals
2022-01-01 Lagostina V.; Romeo E.; Maria Ferrari A.; Maurino V.; Chiesa M.
Spectroscopic Fingerprints of MgCl2/TiCl4Nanoclusters 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.
Quasi-Hexagonal to Lepidocrocite-like Transition in TiO2Ultrathin 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.
Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods
2021-01-01 Dasmahapatra A.; Martinez-Casado R.; Romero-Muniz C.; Sgroi M.F.; Ferrari A.M.; Maschio L.
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra
2020-01-01 Colasuonno F.; Gentile F.S.; Mackrodt W.; Ferrari A.M.; Platonenko A.; Dovesi R.
Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data
2020-01-01 El-Kelany K.E.; Ferrari A.M.; Gentile F.S.; Dovesi R.
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020-01-01 Di Palma G.; Kirtman B.; Gentile F.S.; Platonenko A.; Ferrari A.M.; Dovesi R.
The CRYSTAL code, 1976-2020 and beyond, a long story
2020-01-01 Dovesi R.; Pascale F.; Civalleri B.; Doll K.; Harrison N.M.; Bush I.; D'Arco P.; Noel Y.; Rerat M.; Carbonniere P.; Causa M.; Salustro S.; Lacivita V.; Kirtman B.; Ferrari A.M.; Gentile F.S.; Baima J.; Ferrero M.; Demichelis R.; De La Pierre M.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations | 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 | 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 | 2023 | Marana, Naiara Leticia; Casassa, Silvia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Silveri, Fabrizio; D’Amore, Maddalena; Ferrari, Anna Maria | |
| From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor | 2022 | D'Amore, Maddalena; Daga, Loredana Edith; Rocca, Riccardo; Sgroi, Mauro Francesco; Marana, Naiara Leticia; Casassa, Silvia Maria; Maschio, Lorenzo; Ferrari, Anna Maria | |
| Quantum mechanical simulation of various phases of KVF3perovskite | 2022 | El-Kelany, Khaled E; Pascale, Fabien; Platonenko, Alexander; Ferrari, Anna Maria; Dovesi, Roberto | |
| Disordered Rock-Salt Type Li2TiS3 as Novel Cathode for LIBs: A Computational Point of View | 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 | 2022 | Ferrari A.M.; D'Amore M.; El-Kelany K.E.; Gentile F.S.; Dovesi R. | |
| Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals | 2022 | Marana, Naiara Leticia; Sgroi, Mauro Francesco; Maschio, Lorenzo; Ferrari, Anna Maria; D'Amore, Maddalena; Casassa, Silvia | |
| Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants | 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 | 2022 | D’Amore, Maddalena; Taniike, Toshiaki; Terano, Minoru; Ferrari, Anna Maria | |
| A Review of Mechanical and Chemical Sensors for Automotive Li-Ion Battery Systems | 2022 | Dotoli M.; Rocca R.; Giuliano M.; Nicol G.; Parussa F.; Baricco M.; Ferrari A.M.; Nervi C.; Sgroi M.F. | |
| Monomeric (VO2+) and dimeric mixed valence (V2O33+) vanadium species at the surface of shape controlled TiO2 anatase nano crystals | 2022 | Lagostina V.; Romeo E.; Maria Ferrari A.; Maurino V.; Chiesa M. | |
| Spectroscopic Fingerprints of MgCl2/TiCl4Nanoclusters Determined by Machine Learning and DFT | 2021 | D'amore M.; Takasao G.; Chikuma H.; Wada T.; Taniike T.; Pascale F.; Ferrari A.M. | |
| Quasi-Hexagonal to Lepidocrocite-like Transition in TiO2Ultrathin Films on Cu(001) | 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 | 2021 | Ferrari A.M.; El-Kelany K.E.; Gentile F.S.; D'Amore M.; Dovesi R. | |
| Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods | 2021 | Dasmahapatra A.; Martinez-Casado R.; Romero-Muniz C.; Sgroi M.F.; Ferrari A.M.; Maschio L. | |
| Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra | 2020 | Colasuonno F.; Gentile F.S.; Mackrodt W.; Ferrari A.M.; Platonenko A.; Dovesi R. | |
| Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data | 2020 | El-Kelany K.E.; Ferrari A.M.; Gentile F.S.; Dovesi R. | |
| The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response | 2020 | Di Palma G.; Kirtman B.; Gentile F.S.; Platonenko A.; Ferrari A.M.; Dovesi R. | |
| The CRYSTAL code, 1976-2020 and beyond, a long story | 2020 | Dovesi R.; Pascale F.; Civalleri B.; Doll K.; Harrison N.M.; Bush I.; D'Arco P.; Noel Y.; Rerat M.; Carbonniere P.; Causa M.; Salustro S.; Lacivita V.; Kirtman B.; Ferrari A.M.; Gentile F.S.; Baima J.; Ferrero M.; Demichelis R.; De La Pierre M. |
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