| Quantum‐mechanical condensed matter simulations with CRYSTAL R Dovesi, A Erba, R Orlando, CM Zicovich‐Wilson, B Civalleri, L Maschio, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (4), e1360, 2018 | 1660 | 2018 |
| The CRYSTAL code, 1976–2020 and beyond, a long story R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ... The Journal of chemical physics 152 (20), 2020 | 164 | 2020 |
| Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation M Prencipe, L Maschio, B Kirtman, S Salustro, A Erba, R Dovesi Journal of Raman Spectroscopy 45 (8), 703-709, 2014 | 51 | 2014 |
| Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties AM Ferrari, S Salustro, FS Gentile, WC Mackrodt, R Dovesi Carbon 134, 354-365, 2018 | 47 | 2018 |
| WIREs Comput R Dovesi, A Erba, R Orlando, CM Zicovich-Wilson, B Civalleri, L Maschio, ... Mol. Sci 8 (4), e1360, 2018 | 47 | 2018 |
| Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations S Salustro, A Erba, CM Zicovich-Wilson, Y Nöel, L Maschio, R Dovesi Physical Chemistry Chemical Physics 18 (31), 21288-21295, 2016 | 36 | 2016 |
| A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases A Erba, L Maschio, S Salustro, S Casassa The Journal of chemical physics 134 (7), 2011 | 33 | 2011 |
| The electronic states of the neutral vacancy in diamond: a quantum mechanical approach A Zelferino, S Salustro, J Baima, V Lacivita, R Orlando, R Dovesi Theoretical Chemistry Accounts 135, 1-11, 2016 | 32 | 2016 |
| The VN 3 H defect in diamond: a quantum-mechanical characterization FS Gentile, S Salustro, M Causà, A Erba, P Carbonniére, R Dovesi Physical Chemistry Chemical Physics 19 (33), 22221-22229, 2017 | 31 | 2017 |
| Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts L Maschio, B Kirtman, S Salustro, CM Zicovich-Wilson, R Orlando, ... The Journal of Physical Chemistry A 117 (45), 11464-11471, 2013 | 29 | 2013 |
| Characterization of the B-center defect in diamond through the vibrational spectrum: A quantum-mechanical approach S Salustro, AM Ferrari, FS Gentile, JK Desmarais, M Rérat, R Dovesi The Journal of Physical Chemistry A 122 (2), 594-600, 2018 | 26 | 2018 |
| Comparison between cluster and supercell approaches: the case of defects in diamond S Salustro, AM Ferrari, R Orlando, R Dovesi Theoretical Chemistry Accounts 136, 1-13, 2017 | 26 | 2017 |
| The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation S Salustro, FS Gentile, A Erba, P Carbonniére, KE El-Kelany, R Dovesi Carbon 132, 210-219, 2018 | 23 | 2018 |
| Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis S Salustro, FS Gentile, P d'Arco, B Civalleri, M Rérat, R Dovesi Carbon 129, 349-356, 2018 | 22 | 2018 |
| Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis FS Gentile, S Salustro, G Di Palma, M Causà, P D’arco, R Dovesi Theoretical Chemistry Accounts 137, 1-10, 2018 | 20 | 2018 |
| Third-order electric field response of infinite linear chains composed of phenalenyl radicals S Salustro, L Maschio, B Kirtman, M Rérat, R Dovesi The Journal of Physical Chemistry C 120 (12), 6756-6761, 2016 | 20 | 2016 |
| Vibrational spectroscopy of hydrogens in diamond: A quantum mechanical treatment FS Gentile, S Salustro, JK Desmarais, AM Ferrari, P D'Arco, R Dovesi Physical Chemistry Chemical Physics 20 (17), 11930-11940, 2018 | 19 | 2018 |
| Low energy excitations in NiO based on a direct Δ-SCF approach WC Mackrodt, S Salustro, B Civalleri, R Dovesi Journal of Physics: Condensed Matter 30 (49), 495901, 2018 | 18 | 2018 |
| The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum S Salustro, G Sansone, CM Zicovich-Wilson, Y Noël, L Maschio, R Dovesi Physical Chemistry Chemical Physics 19 (22), 14478-14485, 2017 | 17 | 2017 |
| Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties S Salustro, F Pascale, WC Mackrodt, C Ravoux, A Erba, R Dovesi Physical Chemistry Chemical Physics 20 (24), 16615-16624, 2018 | 14 | 2018 |
Lorenzo MaschioUniversità di Torino在 unito.it 的电子邮件经过验证
