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- Sami Mustapha, Philippe D'arco, Marco De La Pierre, Yves NÃ¶el, Matteo Ferrabone, Roberto Dovesi
- Journal of physics. Condensed matter : anâ€¦
- 2013

The starting point for a quantum mechanical investigation of disordered systems usually implies calculations on a limited subset of configurations, generated by defining either the composition ofâ€¦ (More)

1.1 Aim of the paper Density functional approximations have been very successful for describing properties of molecules and crystals when these depended on their electronic structure. However, aâ€¦ (More)

- Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. LÃ³pez Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi
- Journal of Computational Chemistry
- 2004

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to alpha-quartz (SiO(2)) as a case studyâ€¦ (More)

- Mauro Ferrero, Michel RÃ©rat, Roberto Orlando, Roberto Dovesi
- Journal of Computational Chemistry
- 2008

The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in the CRYSTAL06 program, that uses a gaussian type basis set, for systems periodic in 1D (polymers), 2D (slabs), 3D (crystals)â€¦ (More)

Å½ . ABSTRACT: The use of symmetry-adapted crystalline orbitals SACOs in selfÅ½ . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples.â€¦ (More)

- W. F. Perger, J. Criswell, Bartolomeo Civalleri, Roberto Dovesi
- Computer Physics Communications
- 2009

In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further informationâ€¦ (More)

- Yves NÃ¶el, Marco De La Pierre, Claudio Marcelo Zicovich-Wilson, Roberto Orlando, Roberto Dovesi
- Physical chemistry chemical physics : PCCP
- 2014

The properties of the (n,n) icosahedral family of carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis setâ€¦ (More)

- Marco De La Pierre, Roberto Orlando, Lorenzo Maschio, K. Doll, Piero Ugliengo, Roberto Dovesi
- Journal of Computational Chemistry
- 2011

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombicâ€¦ (More)

- Philippe D'arco, Yves Noel, Raffaella Demichelis, Roberto Dovesi
- The Journal of chemical physics
- 2009

Chrysotile single-layered nanotubes, obtained by wrapping the Mg(3)Si(2)O(5)(OH)(4) lizardite monolayer along the (n,-n) hexagonal lattice vector, are simulated at the ab initio level by using an allâ€¦ (More)

- Yves Noel, Philippe D'arco, Raffaella Demichelis, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi
- Journal of Computational Chemistry
- 2010

Nanotubes can be characterized by a very high point symmetry, comparable or even larger than the one of the most symmetric crystalline systems (cubic, 48 point symmetry operators). For example, N =â€¦ (More)