Sfoglia per Autore
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.
Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules
2019-01-01 Maschio, Lorenzo; Kirtman, Bernard
Evolutionary Algorithm-based Crystal Structure Prediction for Copper(I) Fluoride
2019-01-01 Kuklin, Mikhail S; Maschio, Lorenzo; Usvyat, Denis; Kraus, Florian; Karttunen, Antti J
IL CALCOLO DELLA CORRELAZIONE ELETTRONICA NEI SOLIDI: UNA SFIDA LUNGA UN SECOLO
2019-01-01 Maschio, Lorenzo
The CeFe11Ti Permanent Magnet: A closer look at the microstructure of the compound
2019-01-01 Martinez-Casado, Ruth; Dasmahapatra, Atreyi; Sgroi, Mauro; Romero-Muñiz, Carlos; Herper, Heike; Vekilova, Olga; Ferrari, Anna; Pullini, Daniele; Desmarais, Jacques K; Maschio, Lorenzo
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
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods
2018-01-01 Dovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rérat, M.
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
Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets
2018-01-01 Maschio, Lorenzo
On the exfoliation and anisotropic thermal expansion of black phosphorus
2018-01-01 Sansone, Giuseppe; Karttunen, Antti J; Usvyat, Denis; Schütz, Martin; Brandenburg, Jan Gerit; Maschio, Lorenzo
Periodic and fragment models based on the local correlation approach
2018-01-01 Usvyat, Denis; Maschio, Lorenzo; Schütz, Martin
Looking for sp2carbon atoms in diamond: a quantum mechanical study of interacting vacancies
2018-01-01 Sansone, Giuseppe; Salustro, Simone*; Noël, Yves; Maschio, Lorenzo; Mackrodt, William C.; Dovesi, Roberto
Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory
2018-01-01 Linnera, Jarno; Sansone, Giuseppe; Maschio, Lorenzo; Karttunen, Antti J.
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum
2017-01-01 Salustro, Simone; Sansone, Giuseppe; Zicovich-Wilson, Claudio M; Noël, Yves; Maschio, Lorenzo; Dovesi, Roberto
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets
2017-01-01 Otero, Nicolás; Karamanis, Panaghiotis; El-Kelany, Khaled E.; Rérat, Michel; Maschio, Lorenzo; Civalleri, Bartolomeo; Kirtman, Bernard
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals
2017-01-01 Sansone, Giuseppe; Ferretti, Andrea; Maschio, Lorenzo
CRYSTAL17
2017-01-01 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. Rérat; S. Casassa
BiVO3: A Bi-based material with promising uv-visible light absorption properties
2017-01-01 Praveen, C. S.; Maschio, Lorenzo; Rã©rat, Michel; Timon, V.; Valant, M.
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study
2017-01-01 Atzori, Cesare; Shearer, Greig C.; Maschio, Lorenzo; Civalleri, Bartolomeo; Bonino, Francesca; Lamberti, Carlo; Svelle, Stian; Lillerud, Karl Petter; Bordiga, Silvia
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| 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. | |
| Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules | 2019 | Maschio, Lorenzo; Kirtman, Bernard | |
| Evolutionary Algorithm-based Crystal Structure Prediction for Copper(I) Fluoride | 2019 | Kuklin, Mikhail S; Maschio, Lorenzo; Usvyat, Denis; Kraus, Florian; Karttunen, Antti J | |
| IL CALCOLO DELLA CORRELAZIONE ELETTRONICA NEI SOLIDI: UNA SFIDA LUNGA UN SECOLO | 2019 | Maschio, Lorenzo | |
| The CeFe11Ti Permanent Magnet: A closer look at the microstructure of the compound | 2019 | Martinez-Casado, Ruth; Dasmahapatra, Atreyi; Sgroi, Mauro; Romero-Muñiz, Carlos; Herper, Heike; Vekilova, Olga; Ferrari, Anna; Pullini, Daniele; Desmarais, Jacques K; Maschio, Lorenzo | |
| 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 | |
| Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods | 2018 | Dovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rérat, M. | |
| 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 | |
| Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets | 2018 | Maschio, Lorenzo | |
| On the exfoliation and anisotropic thermal expansion of black phosphorus | 2018 | Sansone, Giuseppe; Karttunen, Antti J; Usvyat, Denis; Schütz, Martin; Brandenburg, Jan Gerit; Maschio, Lorenzo | |
| Periodic and fragment models based on the local correlation approach | 2018 | Usvyat, Denis; Maschio, Lorenzo; Schütz, Martin | |
| Looking for sp2carbon atoms in diamond: a quantum mechanical study of interacting vacancies | 2018 | Sansone, Giuseppe; Salustro, Simone*; Noël, Yves; Maschio, Lorenzo; Mackrodt, William C.; Dovesi, Roberto | |
| Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory | 2018 | Linnera, Jarno; Sansone, Giuseppe; Maschio, Lorenzo; Karttunen, Antti J. | |
| The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum | 2017 | Salustro, Simone; Sansone, Giuseppe; Zicovich-Wilson, Claudio M; Noël, Yves; Maschio, Lorenzo; Dovesi, Roberto | |
| Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets | 2017 | Otero, Nicolás; Karamanis, Panaghiotis; El-Kelany, Khaled E.; Rérat, Michel; Maschio, Lorenzo; Civalleri, Bartolomeo; Kirtman, Bernard | |
| Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals | 2017 | Sansone, Giuseppe; Ferretti, Andrea; Maschio, Lorenzo | |
| CRYSTAL17 | 2017 | 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. Rérat; S. Casassa | |
| BiVO3: A Bi-based material with promising uv-visible light absorption properties | 2017 | Praveen, C. S.; Maschio, Lorenzo; Rã©rat, Michel; Timon, V.; Valant, M. | |
| Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study | 2017 | Atzori, Cesare; Shearer, Greig C.; Maschio, Lorenzo; Civalleri, Bartolomeo; Bonino, Francesca; Lamberti, Carlo; Svelle, Stian; Lillerud, Karl Petter; Bordiga, Silvia |
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