MAURI, FRANCESCO
MAURI, FRANCESCO
DIPARTIMENTO DI FISICA
A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect?
2013 Alvarez, Elsa; Marquez, Alfonso Garcia; Devic, Thomas; Steunou, Nathalie; Serre, Christian; Bonhomme, Christian; Gervais, Christel; Izquierdo Barba, Isabel; Vallet Regi, Maria; Laurencin, Danielle; Mauri, Francesco; Horcajada, Patricia
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
2005 Yates, Jr; Dobbins, Se; Pickard, Cj; Mauri, F; Ghi, Py; Harris, Rk
A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems
2007 Joyce, Sian A.; Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco
Ab initio calculation of the CrK edge in alpha-Al2O3 : Cr3+
2005 Gaudry, E.; Cabaret, D.; Sainctavit, Ph.; Brouder, Ch.; Mauri, F.; Rogalev, A.; Goulon, J.
Ab initio resonant Raman spectra of diamond-like carbons
2005 Piscanec, S; Mauri, F; Ferrari, Ac; Lazzeri, M; Robertson, J
Ab initio study of gap opening and screening effects in gated bilayer graphene
2009 Gava, Paola; Lazzeri, Michele; Saitta, A. Marco; Mauri, Francesco
Ab initio study of the hydroxylated surface of amorphous silica: A representative model
2008 Tielens, Frederik; Gervais, Christel; Lambert, Jean Francois; Mauri, Francesco; Costa, Dominique
Ab initio study of the LiH phase diagram at extreme pressures and temperatures
2019 Biswas, Sananda; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Scandolo, Sandro
Ab initio theory of NMR chemical shifts in solids and liquids
1996 Mauri, F; Pfrommer, Bg; Louie, Sg
Ab initio variational approach for evaluating lattice thermal conductivity
2013 Fugallo, Giorgia; Lazzeri, Michele; Paulatto, Lorenzo; Mauri, Francesco
Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking
2021 Nery, Jean Paul; Calandra, Matteo; Mauri, Francesco
ACCELERATION SCHEMES FOR AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS AND ELECTRONIC-STRUCTURE CALCULATIONS
1994 Tassone, F; Mauri, F; Car, R
Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum
2003 Profeta, M; Mauri, F; Pickard, Cj
Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach
2010 Calandra, Matteo; Profeta, Gianni; Mauri, Francesco
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
2017 Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. Buongiorno; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Distasio, R. A.; J, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H-Y; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H-V; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.
All-electron magnetic response with pseudopotentials: NMR chemical shifts
2001 Pickard, Cj; Mauri, F
An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy
2005 Yates, Jr; Pham, Tn; Pickard, Cj; Mauri, F; Amado, Am; Gil, Am; Brown, Sp
Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra
2007 Calandra, Matteo; Lazzeri, Michele; Mauri, Francesco
Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability
2016 Borinaga, Miguel; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor
Anharmonic enhancement of superconductivity in metallic molecular Cmca-4 hydrogen at high pressure: a first-principles study
2016 Borinaga, Miguel; Riego, P.; Leonardo, A.; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor; Errea, Ion
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect? | 2013 | Alvarez, Elsa; Marquez, Alfonso Garcia; Devic, Thomas; Steunou, Nathalie; Serre, Christian; Bonhomme, Christian; Gervais, Christel; Izquierdo Barba, Isabel; Vallet Regi, Maria; Laurencin, Danielle; Mauri, Francesco; Horcajada, Patricia | |
| A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen | 2005 | Yates, Jr; Dobbins, Se; Pickard, Cj; Mauri, F; Ghi, Py; Harris, Rk | |
| A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems | 2007 | Joyce, Sian A.; Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco | |
| Ab initio calculation of the CrK edge in alpha-Al2O3 : Cr3+ | 2005 | Gaudry, E.; Cabaret, D.; Sainctavit, Ph.; Brouder, Ch.; Mauri, F.; Rogalev, A.; Goulon, J. | |
| Ab initio resonant Raman spectra of diamond-like carbons | 2005 | Piscanec, S; Mauri, F; Ferrari, Ac; Lazzeri, M; Robertson, J | |
| Ab initio study of gap opening and screening effects in gated bilayer graphene | 2009 | Gava, Paola; Lazzeri, Michele; Saitta, A. Marco; Mauri, Francesco | |
| Ab initio study of the hydroxylated surface of amorphous silica: A representative model | 2008 | Tielens, Frederik; Gervais, Christel; Lambert, Jean Francois; Mauri, Francesco; Costa, Dominique | |
| Ab initio study of the LiH phase diagram at extreme pressures and temperatures | 2019 | Biswas, Sananda; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Scandolo, Sandro | |
| Ab initio theory of NMR chemical shifts in solids and liquids | 1996 | Mauri, F; Pfrommer, Bg; Louie, Sg | |
| Ab initio variational approach for evaluating lattice thermal conductivity | 2013 | Fugallo, Giorgia; Lazzeri, Michele; Paulatto, Lorenzo; Mauri, Francesco | |
| Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking | 2021 | Nery, Jean Paul; Calandra, Matteo; Mauri, Francesco | |
| ACCELERATION SCHEMES FOR AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS AND ELECTRONIC-STRUCTURE CALCULATIONS | 1994 | Tassone, F; Mauri, F; Car, R | |
| Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum | 2003 | Profeta, M; Mauri, F; Pickard, Cj | |
| Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach | 2010 | Calandra, Matteo; Profeta, Gianni; Mauri, Francesco | |
| Advanced capabilities for materials modelling with QUANTUM ESPRESSO | 2017 | Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. Buongiorno; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; Distasio, R. A.; J, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H-Y; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H-V; Otero-de-la-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S. | |
| All-electron magnetic response with pseudopotentials: NMR chemical shifts | 2001 | Pickard, Cj; Mauri, F | |
| An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy | 2005 | Yates, Jr; Pham, Tn; Pickard, Cj; Mauri, F; Amado, Am; Gil, Am; Brown, Sp | |
| Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra | 2007 | Calandra, Matteo; Lazzeri, Michele; Mauri, Francesco | |
| Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability | 2016 | Borinaga, Miguel; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor | |
| Anharmonic enhancement of superconductivity in metallic molecular Cmca-4 hydrogen at high pressure: a first-principles study | 2016 | Borinaga, Miguel; Riego, P.; Leonardo, A.; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor; Errea, Ion |