Sfoglia per Autore
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.
Challenges for large scale simulation: General discussion
2020-01-01 Brandenburg J.G.; Burke K.; Civalleri B.; Cole D.J.; Csanyi G.; David G.; Gidopoulos N.I.; Gowland D.; Helgaker T.; Herbst M.F.; Hourahine B.; Irons T.J.P.; Jacob C.R.; Loos P.-F.; Mehta N.; Mulay M.R.; Neugebauer J.; Pernal K.; Pribram-Jones A.; Romaniello P.; Ryder M.R.; Savin A.; Sirbu D.; Skylaris C.-K.; Truhlar D.G.; Wetherell J.; Yang W.
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range
2020-01-01 Sidorczuk D.; Kozanecki M.; Civalleri B.; Pernal K.; Prywer J.
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
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.
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.
Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces
2020-01-01 Vassetti D.; Civalleri B.; Labat F.
Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies
2020-01-01 Yildirim, Onur; Bonomo, Matteo; Barbero, Nadia; Atzori, Cesare; Civalleri, Bartolomeo; Bonino, Francesca; Viscardi, Guido; Barolo, Claudia
Extending and assessing composite electronic structure methods to the solid state
2019-01-01 Dona L.; Brandenburg J.G.; Civalleri B.
Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal-Organic Framework
2019-01-01 Babal A.S.; Dona L.; Ryder M.R.; Titov K.; Chaudhari A.K.; Zeng Z.; Kelley C.S.; Frogley M.D.; Cinque G.; Civalleri B.; Tan J.-C.
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids
2019-01-01 Beata G.; Perego G.; Civalleri B.
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
2019-01-01 Cutini, Michele; Civalleri, Bartolomeo; Ugliengo, Piero*
Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
2019-01-01 Ryder M.R.; Maul J.; Civalleri B.; Erba A.
Frontiers in Modeling Metal–Organic Frameworks
2019-01-01 Civalleri B.; Maurin G.; Van Speybroeck V.
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.
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis
2018-01-01 Salustro, S.*; Gentile, F.S.; D'Arco, P.; Civalleri, B.; Rérat, M.; Dovesi, R.
Quantum-mechanical condensed matter simulations with CRYSTAL
2018-01-01 Dovesi, Roberto; Erba, Alessandro*; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard
Low energy excitations in NiO based on a direct Δ-SCF approach
2018-01-01 Mackrodt, William C.*; Salustro, Simone; Civalleri, Bartolomeo; Dovesi, Roberto
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3
2018-01-01 Brugnoli, Luca; Ferrari, Anna Maria; Civalleri, Bartolomeo; Pedone, Alfonso*; Menziani, Maria Cristina
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
2018-01-01 Rã©rat, Michel; Karamanis, Panaghiotis; Civalleri, Bartolomeo; Maschio, Lorenzo; Lacivita, Valentina; Kirtman, Bernard
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Revisiting the identity of δ-MgCl2: Part I. Structural disorder studied by synchrotron X-ray total scattering | 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. | |
| Challenges for large scale simulation: General discussion | 2020 | Brandenburg J.G.; Burke K.; Civalleri B.; Cole D.J.; Csanyi G.; David G.; Gidopoulos N.I.; Gowland D.; Helgaker T.; Herbst M.F.; Hourahine B.; Irons T.J.P.; Jacob C.R.; Loos P.-F.; Mehta N.; Mulay M.R.; Neugebauer J.; Pernal K.; Pribram-Jones A.; Romaniello P.; Ryder M.R.; Savin A.; Sirbu D.; Skylaris C.-K.; Truhlar D.G.; Wetherell J.; Yang W. | |
| Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range | 2020 | Sidorczuk D.; Kozanecki M.; Civalleri B.; Pernal K.; Prywer J. | |
| Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation | 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 | |
| Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | 2020 | Daga L.E.; Civalleri B.; Maschio L. | |
| 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. | |
| Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces | 2020 | Vassetti D.; Civalleri B.; Labat F. | |
| Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies | 2020 | Yildirim, Onur; Bonomo, Matteo; Barbero, Nadia; Atzori, Cesare; Civalleri, Bartolomeo; Bonino, Francesca; Viscardi, Guido; Barolo, Claudia | |
| Extending and assessing composite electronic structure methods to the solid state | 2019 | Dona L.; Brandenburg J.G.; Civalleri B. | |
| Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal-Organic Framework | 2019 | Babal A.S.; Dona L.; Ryder M.R.; Titov K.; Chaudhari A.K.; Zeng Z.; Kelley C.S.; Frogley M.D.; Cinque G.; Civalleri B.; Tan J.-C. | |
| CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids | 2019 | Beata G.; Perego G.; Civalleri B. | |
| Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites | 2019 | Cutini, Michele; Civalleri, Bartolomeo; Ugliengo, Piero* | |
| Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework | 2019 | Ryder M.R.; Maul J.; Civalleri B.; Erba A. | |
| Frontiers in Modeling Metal–Organic Frameworks | 2019 | Civalleri B.; Maurin G.; Van Speybroeck V. | |
| Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling | 2019 | D'Amore M.; Civalleri B.; Bush I.J.; Albanese E.; Ferrabone M. | |
| Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis | 2018 | Salustro, S.*; Gentile, F.S.; D'Arco, P.; Civalleri, B.; Rérat, M.; Dovesi, R. | |
| Quantum-mechanical condensed matter simulations with CRYSTAL | 2018 | Dovesi, Roberto; Erba, Alessandro*; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard | |
| Low energy excitations in NiO based on a direct Δ-SCF approach | 2018 | Mackrodt, William C.*; Salustro, Simone; Civalleri, Bartolomeo; Dovesi, Roberto | |
| Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 | 2018 | Brugnoli, Luca; Ferrari, Anna Maria; Civalleri, Bartolomeo; Pedone, Alfonso*; Menziani, Maria Cristina | |
| Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect | 2018 | Rã©rat, Michel; Karamanis, Panaghiotis; Civalleri, Bartolomeo; Maschio, Lorenzo; Lacivita, Valentina; Kirtman, Bernard |
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