SALUSTRO, SIMONE

SALUSTRO, SIMONE  

CHIMICA  

Mostra records
Risultati 1 - 20 di 22 (tempo di esecuzione: 0.048 secondi).
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