SALUSTRO, SIMONE
SALUSTRO, SIMONE
CHIMICA
A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases
2011-01-01 A. Erba; L. Maschio; S. Salustro; S. Casassa
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach
2018-01-01 Salustro, Simone*; Ferrari, Anna Maria; Gentile, Francesco Silvio; Desmarais, Jacques Kontak; Rérat, Michel; Dovesi, Roberto
Comparison between cluster and supercell approaches: the case of defects in diamond
2017-01-01 Salustro, Simone; Ferrari, Anna Maria; Orlando, Roberto; Dovesi, Roberto
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.
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
2016-01-01 Salustro, Simone; Erba, Alessandro; Zicovich-Wilson, Claudio M.; Nöel, Yves; Maschio, Lorenzo; Dovesi, Roberto
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties
2018-01-01 Salustro, Simone*; Pascale, Fabien; Mackrodt, William C.; Ravoux, Corentin; Erba, Alessandro; Dovesi, Roberto
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
Low energy excitations in NiO based on a direct Δ-SCF approach
2018-01-01 Mackrodt, William C.*; Salustro, Simone; Civalleri, Bartolomeo; Dovesi, Roberto
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond
2019-01-01 Dovesi R.; Gentile F.S.; Ferrari A.M.; Pascale F.; Salustro S.; D'Arco P.
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
Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation
2014-01-01 Mauro Prencipe; Lorenzo Maschio; Bernard Kirtman; Simone Salustro; Alessandro Erba; Roberto Dovesi
Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis
2019-01-01 Salustro S.; Colasuonno F.; Ferrari A.M.; D'Amore M.; Mackrodt W.C.; Dovesi R.
Substitutional nitrogen atom in diamond. A quantum mechanical investigation of the electronic and spectroscopic properties
2018-01-01 Ferrari, Anna Maria*; Salustro, Simone; Gentile, Francesco Silvio; Mackrodt, William C.; Dovesi, Roberto
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
The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
2018-01-01 Salustro, Simone*; Gentile, Francesco Silvio; Erba, Alessandro; Carbonniére, Philippe; El-Kelany, Khaled E.; Dovesi, Roberto
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.
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
2018-01-01 Pascale, Fabien; Salustro, Simone; Ferrari, Anna Maria; Rérat, Michel; D’Arco, Philippe; Dovesi, Roberto
The Raman spectrum of Pyrope garnet. A Quantum Mechanical Simulation of Frequencies, Intensities and Isotope Shifts
2013-01-01 Lorenzo Maschio;Bernard Kirtman;Simone Salustro;Claudio Marcelo Zicovich-Wilson;Roberto Orlando;Roberto Dovesi
The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination
2016-01-01 Salustro, S.; Nöel, Y.; Zicovich-Wilson, C. M.; Olivero, P.; Dovesi, R.
The VN3H defect in diamond: A quantum-mechanical characterization
2017-01-01 Gentile, Francesco Silvio; Salustro, Simone; Causã , Mauro; Erba, Alessandro; Carbonnière, Philippe; Dovesi, Roberto
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases | 2011 | A. Erba; L. Maschio; S. Salustro; S. Casassa | |
| Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach | 2018 | Salustro, Simone*; Ferrari, Anna Maria; Gentile, Francesco Silvio; Desmarais, Jacques Kontak; Rérat, Michel; Dovesi, Roberto | |
| Comparison between cluster and supercell approaches: the case of defects in diamond | 2017 | Salustro, Simone; Ferrari, Anna Maria; Orlando, Roberto; Dovesi, Roberto | |
| 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. | |
| Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations | 2016 | Salustro, Simone; Erba, Alessandro; Zicovich-Wilson, Claudio M.; Nöel, Yves; Maschio, Lorenzo; Dovesi, Roberto | |
| Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties | 2018 | Salustro, Simone*; Pascale, Fabien; Mackrodt, William C.; Ravoux, Corentin; Erba, Alessandro; Dovesi, Roberto | |
| 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 | |
| Low energy excitations in NiO based on a direct Δ-SCF approach | 2018 | Mackrodt, William C.*; Salustro, Simone; Civalleri, Bartolomeo; Dovesi, Roberto | |
| On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond | 2019 | Dovesi R.; Gentile F.S.; Ferrari A.M.; Pascale F.; Salustro S.; D'Arco P. | |
| 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 | |
| Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation | 2014 | Mauro Prencipe; Lorenzo Maschio; Bernard Kirtman; Simone Salustro; Alessandro Erba; Roberto Dovesi | |
| Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis | 2019 | Salustro S.; Colasuonno F.; Ferrari A.M.; D'Amore M.; Mackrodt W.C.; Dovesi R. | |
| Substitutional nitrogen atom in diamond. A quantum mechanical investigation of the electronic and spectroscopic properties | 2018 | Ferrari, Anna Maria*; Salustro, Simone; Gentile, Francesco Silvio; Mackrodt, William C.; Dovesi, Roberto | |
| 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 | |
| The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation | 2018 | Salustro, Simone*; Gentile, Francesco Silvio; Erba, Alessandro; Carbonniére, Philippe; El-Kelany, Khaled E.; Dovesi, Roberto | |
| 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. | |
| The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond | 2018 | Pascale, Fabien; Salustro, Simone; Ferrari, Anna Maria; Rérat, Michel; D’Arco, Philippe; Dovesi, Roberto | |
| The Raman spectrum of Pyrope garnet. A Quantum Mechanical Simulation of Frequencies, Intensities and Isotope Shifts | 2013 | Lorenzo Maschio;Bernard Kirtman;Simone Salustro;Claudio Marcelo Zicovich-Wilson;Roberto Orlando;Roberto Dovesi | |
| The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination | 2016 | Salustro, S.; Nöel, Y.; Zicovich-Wilson, C. M.; Olivero, P.; Dovesi, R. | |
| The VN3H defect in diamond: A quantum-mechanical characterization | 2017 | Gentile, Francesco Silvio; Salustro, Simone; Causã , Mauro; Erba, Alessandro; Carbonnière, Philippe; Dovesi, Roberto |