On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials

Yves Noel (1) , Philippe d'Arco (1) , Raffaella Demichelis (2) , Roberto Dovesi (2) , Claudio Zicovich-Wilson

1 iSTeP - Institut des Sciences de la Terre de Paris
2 Dipartimento di Chimica and Centre of Excellence NIS

Domaines: Sciences de la Terre

Yves Noel, Philippe d'Arco, Raffaella Demichelis, Roberto Dovesi, Claudio Zicovich-Wilson. On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials. Journal of Computational Chemistry, 2010, 31 (4), pp.855-862. ⟨10.1002/jcc.21370⟩. ⟨hal-00639974⟩