On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials. - Yves Noel; Philippe D'Arco; Raffaella Demichelis; Claudio Marcelo Zicovich-Wilson; Roberto Dovesi (J. Comput. Chem., 2010)

Combinatorics Meets Potential Theory. - Philippe D'Arco; Valentina Lacivita; Sami Mustapha (Electron. J. Comb., 2016)

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. - Francesco S. Gentile; Alexander Platonenko; Khaled E. El-Kelany; Michel Rérat; Philippe D'Arco; Roberto Dovesi (J. Comput. Chem., 2020)

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. - Alexander Platonenko; Francesco Silvio Gentile; Fabien Pascale; Philippe D'Arco; Roberto Dovesi (J. Comput. Chem., 2021)

Strategies for the optimization of the structure of crystalline compounds. - Fabien Pascale; Philippe D'Arco; Francesco Silvio Gentile; Roberto Dovesi (J. Comput. Chem., 2022)

t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. - Fabien Pascale; Philippe D'Arco; Sami Mustapha; Roberto Dovesi (J. Comput. Chem., 2024)

Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. - Fabien Pascale; Philippe D'Arco; Sébastien Lebègue; Roberto Dovesi (J. Comput. Chem., 2024)