A Periodic Hybrid DFT Approach (Including Dispersion) to MgCl2-Supported Ziegler-Natta Catalysts, 1. TiCl4 Adsorption on MgCl2 Crystal Surfaces
2012-01-01 D'Amore, M; Credendino, R; Budzelaar, P H M; Causá, M; Busico, V
Disordered chain conformations of polytetrafluoroethylene in the high temperature crystalline form I
2004-01-01 D'Amore, M; F., Auriemma; C., DE ROSA; V., Barone
Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite
2019-01-01 Signorile, Matteo; Vitillo, Jenny G.; D’Amore, Maddalena; Crocellà, Valentina; Ricchiardi, Gabriele; Bordiga, Silvia
Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis
2019-01-01 Salustro, S.; Colasuonno, F.; Ferrari, A. M.; D'Amore, M.; Mackrodt, W. C.; Dovesi, R.
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.
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
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.
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.
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
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
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
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.
Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering
2020-01-01 Wada, T.; Takasao, G.; Piovano, A.; D'Amore, M.; Thakur, A.; Chammingkwan, P.; Bruzzese, P. C.; Terano, M.; Civalleri, B.; Bordiga, S.; Groppo, E.; Taniike, T.
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.
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.
Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
2019-01-01 D'Amore, M.; Civalleri, B.; Bush, I. J.; Albanese, E.; Ferrabone, 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
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
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.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A Periodic Hybrid DFT Approach (Including Dispersion) to MgCl2-Supported Ziegler-Natta Catalysts, 1. TiCl4 Adsorption on MgCl2 Crystal Surfaces | 1-gen-2012 | D'Amore, M; Credendino, R; Budzelaar, P H M; Causá, M; Busico, V | |
| Disordered chain conformations of polytetrafluoroethylene in the high temperature crystalline form I | 1-gen-2004 | D'Amore, M; F., Auriemma; C., DE ROSA; V., Barone | |
| Characterization and Modeling of Reversible CO2 Capture from Wet Streams by a MgO/Zeolite Y Nanocomposite | 1-gen-2019 | Signorile, Matteo; Vitillo, Jenny G.; D’Amore, Maddalena; Crocellà, Valentina; Ricchiardi, Gabriele; Bordiga, Silvia | |
| Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis | 1-gen-2019 | Salustro, S.; Colasuonno, F.; Ferrari, A. M.; D'Amore, M.; Mackrodt, W. C.; Dovesi, R. | |
| 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. | |
| 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 | |
| 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. | |
| 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. | |
| 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 | |
| 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 | |
| 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 | |
| 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. | |
| Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering | 1-gen-2020 | Wada, T.; Takasao, G.; Piovano, A.; D'Amore, M.; Thakur, A.; Chammingkwan, P.; Bruzzese, P. C.; Terano, M.; Civalleri, B.; Bordiga, S.; Groppo, E.; Taniike, T. | |
| 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. | |
| 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. | |
| Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling | 1-gen-2019 | D'Amore, M.; Civalleri, B.; Bush, I. J.; Albanese, E.; Ferrabone, 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 | |
| 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 | |
| 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. |
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