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- Egidio Giorgio, Rosario G. Viglione, Riccardo Zanasi, Carlo Rosini
- Journal of the American Chemical Society
- 2004

In this paper, both Hartree-Fock (HF) and density functional theory (DFT) methods have been used to make ab initio calculations of the optical rotatory power of selected molecules at severalâ€¦ (More)

- Rosario G. Viglione, Riccardo Zanasi, Paolo Lazzeretti
- Organic letters
- 2004

[structure: see text] The conventional interpretation of proton NMR chemical shifts is supported by large basis set ab initio quantum mechanical calculations. The benzene protons are predicted to lieâ€¦ (More)

- Vincenzo Barone, Rosario G. Viglione
- The Journal of chemical physics
- 2005

A general perturbative procedure for the computation of harmonic and anharmonic contributions to parity-violating vibrational shifts is introduced and applied to PHBrF and AsHBrF. The results pointâ€¦ (More)

The decoherence mechanism signals the limits beyond which the system dynamics approaches the classical behavior. We show that in some cases decoherence may also signal the limits beyond which theâ€¦ (More)

- Rosario G. Viglione
- The Journal of chemical physics
- 2004

A perturbation treatment has been used to compute the leading first- and second-order parity-violating corrections to the vibrational energy levels of a chiral molecule. Assuming the molecularâ€¦ (More)

- Riccardo Zanasi, Davide Alfano, Carla Scarabino, Oriana Motta, Rosario G. Viglione, Antonio Proto
- Analytical chemistry
- 2006

Isotopomers 12CO2 and 13CO2 absorbed into polystyrene films provide narrow, sharp, and well-resolved IR absorption bands for the nu3 antisymmetric stretching mode. This is exploited to set up anâ€¦ (More)

- Jordi Poater, Miquel SolÃ , Rosario G. Viglione, Riccardo Zanasi
- The Journal of organic chemistry
- 2004

In this work, we have analyzed the local aromaticity of the six-membered rings (6-MRs) of planar and pyramidalized pyracylene species through the structurally based harmonic oscillator model ofâ€¦ (More)

- Guglielmo Monaco, Rosario G. Viglione, Riccardo Zanasi, Patrick W. Fowler
- The journal of physical chemistry. A
- 2006

In an axial magnetic field, coronene, corannulene and kekulene support disjoint paratropic-hub and diatropic-rim ring currents. Bond-order and orbital arguments suggest [10,5]-coronene, C30H10,â€¦ (More)

- Egidio Giorgio, Camilla Minichino, Rosario G. Viglione, Riccardo Zanasi, Carlo Rosini
- The Journal of organic chemistry
- 2003

In this paper the calculation of the optical rotation (OR) of some rigid organic molecules, using the Hartree-Fock method with small (6-31G, DZP) basis sets, has been studied thoroughly to carefullyâ€¦ (More)

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