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Journal Articles
- 2024
[j7]Fabien Pascale
, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi:
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. J. Comput. Chem. 45(14): 1067-1077 (2024)- [j6]Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi:
t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45(24, September): 2048-2058 (2024) - 2022
- [j5]Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi:
Strategies for the optimization of the structure of crystalline compounds. J. Comput. Chem. 43(3): 184-196 (2022) - 2021
- [j4]Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi:
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 42(12): 806-817 (2021) - 2020
- [j3]Francesco S. Gentile, Alexander Platonenko, Khaled E. El-Kelany, Michel Rérat, Philippe D'Arco, Roberto Dovesi:
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 41(17): 1638-1644 (2020) - 2016
- [j2]Philippe D'Arco, Valentina Lacivita, Sami Mustapha:
Combinatorics Meets Potential Theory. Electron. J. Comb. 23(2): 2 (2016) - 2010
- [j1]Yves Noel, Philippe D'Arco, Raffaella Demichelis, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi:
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials. J. Comput. Chem. 31(4): 855-862 (2010)
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