| 1 |
Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data
El-Kelany KE, Ferrari AM, Gentile FS, Dovesi R
Journal of Physical Chemistry A, 124(40), 8263, 2020 |
| 2 |
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond
Dovesi R, Gentile FS, Ferrari AM, Pascale F, Salustro S, D'Arco P
Journal of Physical Chemistry A, 123(22), 4806, 2019 |
| 3 |
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach
Salustro S, Ferrari AM, Gentile FS, Desmarais JK, Rerat M, Dovesi R
Journal of Physical Chemistry A, 122(2), 594, 2018 |
| 4 |
Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
Rusevich LL, Zvejnieks G, Erba A, Dovesi R, Kotomin EA
Journal of Physical Chemistry A, 121(49), 9409, 2017 |
| 5 |
Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts
Maschio L, Kirtman B, Salustro S, Zicovich-Wilson CM, Orlando R, Dovesi R
Journal of Physical Chemistry A, 117(45), 11464, 2013 |
| 6 |
The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)
Maschio L, Ferrabone M, Meyer A, Garza J, Dovesi R
Chemical Physics Letters, 501(4-6), 612, 2011 |
| 7 |
The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn-Sham Scheme
Orlando R, Bast R, Ruud K, Ekstrom U, Ferrabone M, Kirtman B, Dovesi R
Journal of Physical Chemistry A, 115(45), 12631, 2011 |
| 8 |
Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12 Almandine
Ferrari AM, Valenzano L, Meyer A, Orlando R, Dovesi R
Journal of Physical Chemistry A, 113(42), 11289, 2009 |
| 9 |
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations
Ugliengo P, Sodupe M, Musso F, Bush IJ, Orlando R, Dovesi R
Advanced Materials, 20(23), 4579, 2008 |
| 10 |
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
Demichelis R, Civalleri B, Noel Y, Meyer A, Dovesi R
Chemical Physics Letters, 465(4-6), 220, 2008 |
