Sfoglia per Autore
First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals
2023-01-01 Mairesse, François; Maschio, Lorenzo; Champagne, Benoît
Roadmap on thermoelectricity
2023-01-01 Artini, Cristina; Pennelli, Giovanni; Graziosi, Patrizio; Li, Zhen; Neophytou, Neophytos; Melis, Claudio; Colombo, Luciano; Isotta, Eleonora; Lohani, Ketan; Scardi, Paolo; Castellero, Alberto; Baricco, Marcello; Palumbo, Mauro; Casassa, Silvia; Maschio, Lorenzo; Pani, Marcella; Latronico, Giovanna; Mele, Paolo; Di Benedetto, Francesca; Contento, Gaetano; De Riccardis, Maria Federica; Fucci, Raffaele; Palazzo, Barbara; Rizzo, Antonella; Demontis, Valeria; Prete, Domenic; Isram, Muhammad; Rossella, Francesco; Ferrario, Alberto; Miozzo, Alvise; Boldrini, Stefano; Dimaggio, Elisabetta; Franzini, Marcello; Galliano, Simone; Barolo, Claudia; Mardi, Saeed; Reale, Andrea; Lorenzi, Bruno; Narducci, Dario; Trifiletti, Vanira; Milita, Silvia; Bellucci, Alessandro; Trucchi, Daniele M
A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2
2023-01-01 Bonometti, L; Kraus, F; Graubner, T; Karttunen, AJ; Civalleri, B; Dona, Lorenzo; Maschio, L
Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+xSn (0 ≤x≤ 0.12) half Heusler compounds
2023-01-01 Ascrizzi, Eleonora; Casassa, Silvia; Daga, Loredana Edith; Dasmahapatra, Atreyi; Maschio, Lorenzo; Karttunen, Antti J; Boldrini, Stefano; Ferrario, Alberto; Fanciulli, Carlo; Aversano, Francesco; Baricco, Marcello; Castellero, Alberto
Probing Defects and Spin-Phonon Coupling in CrSBr via Resonant Raman Scattering
2023-01-01 Kierstin Torres; Agnieszka Kuc; Lorenzo Maschio; Thang Pham; Kate Reidy; Lukas Dekanovsky; Zdenek Sofer; Frances M. Ross; Julian Klein
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
CRYSTAL23
2023-01-01 R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, Ph. D’Arco, M. Llunell, M. Causà, Y. Noel, L. Maschio, A. Erba, M. Rerat, S. Casassa, B.G. Searle, J.K. Desmarais
Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H−MoS2
2022-01-01 Klein, J.; Wierzbowski, J.; Soubelet, P.; Brumme, T.; Maschio, L.; Kuc, A.; Müller, K.; Stier, A. V.; Finley, J. J.
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
Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case
2022-01-01 Mullan, Thomas; Maschio, Lorenzo; Saalfrank, Peter; Usvyat, Denis
Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte
2022-01-01 Palumbo, Mauro; Kisu, Kazuaki; Gulino, Valerio; Nervi, Carlo; Maschio, Lorenzo; Casassa, Silvia; Orimo, Shin-ichi; Baricco, Marcello
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
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
2022-01-01 Erba A.; Desmarais J.K.; Casassa S.; Civalleri B.; Dona L.; Bush I.J.; Searle B.; Maschio L.; Edith-Daga L.; Cossard A.; Ribaldone C.; Ascrizzi E.; Marana N.L.; Flament J.-P.; Kirtman B.
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method
2021-01-01 Daga L.E.; Maschio L.
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.
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
2020-01-01 Daga L.E.; Civalleri B.; Maschio L.
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!
2020-01-01 Cutini M.; Maschio L.; Ugliengo P.
Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys
2020-01-01 Dasmahapatra A.; Daga L.E.; Karttunen A.J.; Maschio L.; Casassa S.
Representation of the virtual space in extended systems – a correlation energy convergence study
2020-01-01 Hansen, A. S.; Baardsen, G.; Rebolini, E.; Maschio, L.; Pedersen, T. B.
Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches
2020-01-01 Quertinmont J.; Maschio L.; Datta A.; Champagne B.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals | 2023 | Mairesse, François; Maschio, Lorenzo; Champagne, Benoît | |
| Roadmap on thermoelectricity | 2023 | Artini, Cristina; Pennelli, Giovanni; Graziosi, Patrizio; Li, Zhen; Neophytou, Neophytos; Melis, Claudio; Colombo, Luciano; Isotta, Eleonora; Lohani, Ketan; Scardi, Paolo; Castellero, Alberto; Baricco, Marcello; Palumbo, Mauro; Casassa, Silvia; Maschio, Lorenzo; Pani, Marcella; Latronico, Giovanna; Mele, Paolo; Di Benedetto, Francesca; Contento, Gaetano; De Riccardis, Maria Federica; Fucci, Raffaele; Palazzo, Barbara; Rizzo, Antonella; Demontis, Valeria; Prete, Domenic; Isram, Muhammad; Rossella, Francesco; Ferrario, Alberto; Miozzo, Alvise; Boldrini, Stefano; Dimaggio, Elisabetta; Franzini, Marcello; Galliano, Simone; Barolo, Claudia; Mardi, Saeed; Reale, Andrea; Lorenzi, Bruno; Narducci, Dario; Trifiletti, Vanira; Milita, Silvia; Bellucci, Alessandro; Trucchi, Daniele M | |
| A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2 | 2023 | Bonometti, L; Kraus, F; Graubner, T; Karttunen, AJ; Civalleri, B; Dona, Lorenzo; Maschio, L | |
| Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+xSn (0 ≤x≤ 0.12) half Heusler compounds | 2023 | Ascrizzi, Eleonora; Casassa, Silvia; Daga, Loredana Edith; Dasmahapatra, Atreyi; Maschio, Lorenzo; Karttunen, Antti J; Boldrini, Stefano; Ferrario, Alberto; Fanciulli, Carlo; Aversano, Francesco; Baricco, Marcello; Castellero, Alberto | |
| Probing Defects and Spin-Phonon Coupling in CrSBr via Resonant Raman Scattering | 2023 | Kierstin Torres; Agnieszka Kuc; Lorenzo Maschio; Thang Pham; Kate Reidy; Lukas Dekanovsky; Zdenek Sofer; Frances M. Ross; Julian Klein | |
| 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 | |
| CRYSTAL23 | 2023 | R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, Ph. D’Arco, M. Llunell, M. Causà, Y. Noel, L. Maschio, A. Erba, M. Rerat, S. Casassa, B.G. Searle, J.K. Desmarais | |
| Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H−MoS2 | 2022 | Klein, J.; Wierzbowski, J.; Soubelet, P.; Brumme, T.; Maschio, L.; Kuc, A.; Müller, K.; Stier, A. V.; Finley, J. J. | |
| 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 | |
| Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case | 2022 | Mullan, Thomas; Maschio, Lorenzo; Saalfrank, Peter; Usvyat, Denis | |
| Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte | 2022 | Palumbo, Mauro; Kisu, Kazuaki; Gulino, Valerio; Nervi, Carlo; Maschio, Lorenzo; Casassa, Silvia; Orimo, Shin-ichi; Baricco, Marcello | |
| 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 | |
| CRYSTAL23: A Program for Computational Solid State Physics and Chemistry | 2022 | Erba A.; Desmarais J.K.; Casassa S.; Civalleri B.; Dona L.; Bush I.J.; Searle B.; Maschio L.; Edith-Daga L.; Cossard A.; Ribaldone C.; Ascrizzi E.; Marana N.L.; Flament J.-P.; Kirtman B. | |
| Electronic Excitations in Crystalline Solids through the Maximum Overlap Method | 2021 | Daga L.E.; Maschio L. | |
| 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. | |
| Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | 2020 | Daga L.E.; Civalleri B.; Maschio L. | |
| Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion! | 2020 | Cutini M.; Maschio L.; Ugliengo P. | |
| Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys | 2020 | Dasmahapatra A.; Daga L.E.; Karttunen A.J.; Maschio L.; Casassa S. | |
| Representation of the virtual space in extended systems – a correlation energy convergence study | 2020 | Hansen, A. S.; Baardsen, G.; Rebolini, E.; Maschio, L.; Pedersen, T. B. | |
| Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches | 2020 | Quertinmont J.; Maschio L.; Datta A.; Champagne B. |
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