Sfoglia per Autore
Quantum Crystallography: Current Developments and Future Perspectives
2018-01-01 Genoni, Alessandro; Bučinský, Lukas; Claiser, Nicolas; Contreras-García, Julia; Dittrich, Birger; Dominiak, Paulina M.; Espinosa, Enrique; Gatti, Carlo; Giannozzi, Paolo; Gillet, Jean-Michel; Jayatilaka, Dylan; Macchi, Piero; Madsen, Anders Ø.; Massa, Lou; Matta, Chérif F.; Merz, Kenneth M.; Nakashima, Philip N. H.; Ott, Holger; Ryde, Ulf; Schwarz, Karlheinz; Sierka, Marek; Grabowsky, Simon
Software for quantum simulations of tomorrow
2019-01-01 Giannozzi, Paolo
DFT study of graphene doping due to metal contacts
2019-01-01 Khakbaz, Pedram; Driussi, F.; Gambi, A.; Giannozzi, P.; Venica, S.; Esseni, D.; Gaho, A.; Kataria, S.; Lemme, M. C.
Improved understanding of metal–graphene contacts
2019-01-01 Driussi, F.; Venica, S.; Gahoi, A.; Gambi, A.; Giannozzi, P.; Kataria, S.; Lemme, M. C.; Palestri, P.; Esseni, D.
Fast hybrid density-functional computations using plane-wave basis sets
2019-01-01 Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo
Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application
2020-01-01 Pala, M. G.; Giannozzi, P.; Esseni, D.
Quantum ESPRESSO toward the exascale
2020-01-01 Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; Carnimeo, Ivan; Cavazzoni, Carlo; de Gironcoli, Stefano; Delugas, Pietro; Ferrari Ruffino, Fabrizio; Ferretti, Andrea; Marzari, Nicola; Timrov, Iurii; Urru, Andrea; Baroni, Stefano
Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach
2020-01-01 Hosseini, M.; Vanpoucke, D. E. P.; Giannozzi, P.; Berahman, M.; Hadipour, N.
Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function
2021-01-01 La Penna, G.; Tiana, D.; Giannozzi, P.
Simulation study of Fermi level depinning in metal-MoS2 contacts
2021-01-01 Khakbaz, P.; Driussi, F.; Giannozzi, P.; Gambi, A.; Esseni, D.
Engineering of metal-MoS2 contacts to overcome Fermi level pinning
2022-01-01 Khakbaz, P.; Driussi, F.; Giannozzi, P.; Gambi, A.; Lizzit, D.; Esseni, D.
Quantum ESPRESSO: One Further Step toward the Exascale
2023-01-01 Carnimeo, I.; Affinito, F.; Baroni, S.; Baseggio, O.; Bellentani, L.; Bertossa, R.; Delugas, P. D.; Ruffino, F. F.; Orlandini, S.; Spiga, F.; Giannozzi, P.
Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2
2023-01-01 Soler, M. A.; Ozkilinc, O.; Hunashal, Y.; Giannozzi, P.; Esposito, G.; Fogolari, F.
Roadmap on electronic structure codes in the exascale era
2023-01-01 Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gygi, F.; Gulans, A.; Herbert, J. M.; Kokott, S.; Kuhne, T. D.; Liou, K. -H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schutt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W.; Perez, D.
Reactive natural deep eutectic solvents increase selectivity and efficiency of lipase catalyzed esterification of carbohydrate polyols
2024-01-01 Buzatu, A. R.; Soler, M. A.; Fortuna, S.; Ozkilinc, O.; Dreava, D. M.; Bitcan, I.; Badea, V.; Giannozzi, P.; Fogolari, F.; Gardossi, L.; Peter, F.; Todea, A.; Boeriu, C. G.
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
Quantum Crystallography: Current Developments and Future Perspectives | 1-gen-2018 | Genoni, Alessandro; Bučinský, Lukas; Claiser, Nicolas; Contreras-García, Julia; Dittrich, Birger; Dominiak, Paulina M.; Espinosa, Enrique; Gatti, Carlo; Giannozzi, Paolo; Gillet, Jean-Michel; Jayatilaka, Dylan; Macchi, Piero; Madsen, Anders Ø.; Massa, Lou; Matta, Chérif F.; Merz, Kenneth M.; Nakashima, Philip N. H.; Ott, Holger; Ryde, Ulf; Schwarz, Karlheinz; Sierka, Marek; Grabowsky, Simon | |
Software for quantum simulations of tomorrow | 1-gen-2019 | Giannozzi, Paolo | |
DFT study of graphene doping due to metal contacts | 1-gen-2019 | Khakbaz, Pedram; Driussi, F.; Gambi, A.; Giannozzi, P.; Venica, S.; Esseni, D.; Gaho, A.; Kataria, S.; Lemme, M. C. | |
Improved understanding of metal–graphene contacts | 1-gen-2019 | Driussi, F.; Venica, S.; Gahoi, A.; Gambi, A.; Giannozzi, P.; Kataria, S.; Lemme, M. C.; Palestri, P.; Esseni, D. | |
Fast hybrid density-functional computations using plane-wave basis sets | 1-gen-2019 | Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo | |
Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application | 1-gen-2020 | Pala, M. G.; Giannozzi, P.; Esseni, D. | |
Quantum ESPRESSO toward the exascale | 1-gen-2020 | Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro; Brunato, Davide; Car, Roberto; Carnimeo, Ivan; Cavazzoni, Carlo; de Gironcoli, Stefano; Delugas, Pietro; Ferrari Ruffino, Fabrizio; Ferretti, Andrea; Marzari, Nicola; Timrov, Iurii; Urru, Andrea; Baroni, Stefano | |
Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach | 1-gen-2020 | Hosseini, M.; Vanpoucke, D. E. P.; Giannozzi, P.; Berahman, M.; Hadipour, N. | |
Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function | 1-gen-2021 | La Penna, G.; Tiana, D.; Giannozzi, P. | |
Simulation study of Fermi level depinning in metal-MoS2 contacts | 1-gen-2021 | Khakbaz, P.; Driussi, F.; Giannozzi, P.; Gambi, A.; Esseni, D. | |
Engineering of metal-MoS2 contacts to overcome Fermi level pinning | 1-gen-2022 | Khakbaz, P.; Driussi, F.; Giannozzi, P.; Gambi, A.; Lizzit, D.; Esseni, D. | |
Quantum ESPRESSO: One Further Step toward the Exascale | 1-gen-2023 | Carnimeo, I.; Affinito, F.; Baroni, S.; Baseggio, O.; Bellentani, L.; Bertossa, R.; Delugas, P. D.; Ruffino, F. F.; Orlandini, S.; Spiga, F.; Giannozzi, P. | |
Molecular electrostatics and pKa shifts calculations with the Generalized Born model. A tutorial through examples with Bluues2 | 1-gen-2023 | Soler, M. A.; Ozkilinc, O.; Hunashal, Y.; Giannozzi, P.; Esposito, G.; Fogolari, F. | |
Roadmap on electronic structure codes in the exascale era | 1-gen-2023 | Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gygi, F.; Gulans, A.; Herbert, J. M.; Kokott, S.; Kuhne, T. D.; Liou, K. -H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schutt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W.; Perez, D. | |
Reactive natural deep eutectic solvents increase selectivity and efficiency of lipase catalyzed esterification of carbohydrate polyols | 1-gen-2024 | Buzatu, A. R.; Soler, M. A.; Fortuna, S.; Ozkilinc, O.; Dreava, D. M.; Bitcan, I.; Badea, V.; Giannozzi, P.; Fogolari, F.; Gardossi, L.; Peter, F.; Todea, A.; Boeriu, C. G. |
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile