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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
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation
2020-01-01 Carbonniere P.; Erba A.; Richter F.; Dovesi R.; Rerat M.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| 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 | |
| Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods | 2019 | Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P. | |
| Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface | 2019 | Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R. | |
| Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation | 2020 | Carbonniere P.; Erba A.; Richter F.; Dovesi R.; Rerat M. |
Mostrati risultati da 1 a 4 di 4
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