Search Results - "Cadioli, B."

Electric and magnetic properties of hexaethynylbenzene by FOWLER, P. W., STEINER, E., ZANASI, R., CADIOLI, B.

“…Coupled Hartree-Fock theory is used to compute the magnetizability and nuclear shielding tensors of hexaethynylbenzene (HEB), and to map the electron current…”
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Ring currents and magnetic properties of pyracylene by Fowler, P.W., Zanasi, R., Cadioli, B., Steiner, E.

“…A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in the pyracylene (cyclopent[fg]acenaphthylene) molecule by an…”
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Tetrahydrofuran analogues with silicon and sulphur atoms by Berthier, G., Cadioli, B., Gallinella, E.

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Effect of molecular environment on the vibrational dynamics of pyrimidine bases as analysed by NIS, optical spectroscopy and quantum mechanical force fields by Ghomi, M., Aamouche, A., Cadioli, B., Berthier, G., Grajcar, L., Baron, M.H.

“…A complete set of vibrational spectra, obtained from several spectroscopic techniques, i.e. neutron inelastic scattering (NIS), Raman scattering and infrared…”
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Geometric structure and vibrational spectrum of tetrahydrofuran by Cadioli, Beniamino, Gallinella, Enzo, Coulombeau, Christian, Jobic, Herve, Berthier, Gaston

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Hydrogen bonding effects in quantum mechanical fore fields of pyrimidine bases: uracil by Aamouche, A., Berthier, G., Cadioli, B., Gallinella, E., Ghomi, M.

“…Using dihydrate uracil as a model of H-bonded compound formed by a uracil and two water molecules in the vicinity of HN1C2O and HN3C4O groups, DFT molecular…”
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Parity violation energy of biomolecules – II: DNA by Faglioni, Francesco, D’Agostino, Paola S., Cadioli, Beniamino, Lazzeretti, Paolo

“…The energy of parity-violation associated with a typical DNA double helix is estimated with ab initio techniques. It is shown that weak-nuclear interactions do…”
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Compared performances of the molecular orbital and density functional theories for fragments of biomolecules by Berthier, G., Cadioli, B., Gallinella, E., Aamouche, A., Ghomi, M.

“…As a preliminary to quantum-mechanical studies of nucleic acids, the possibilities of the molecular orbital (MO) method at the MP2 level and of the density…”
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Distributed-Gauge Calculations of Current Density Maps, Magnetizabilities, and Shieldings for a Series of Neutral and Dianionic Fused Tetracycles:  Pyracylene (C14H8), Acepleiadylene (C16H10), and Dipleiadiene (C18H12) by Fowler, Patrick W, Steiner, Erich, Cadioli, Beniamino, Zanasi, Riccardo

“…Ab initio π-electron first-order current density maps and all-electron second-order magnetic properties, calculated at an uncorrelated level of theory by means…”
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Ab initio computations on H2S: LCAOSCF wave functions without d orbitals by Cadioli, B., Pincelli, U., Bendazzoli, G. L., Palmieri, P.

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Infrared and Raman spectra, ab initio force field and vibrational assignment of the rotational isomers of 1-butene by Gallinella, Enzo, Cadioli, Beniamino

“…The Raman spectra of the glassy phase at 77 K and of the liquid at 235 K, and the infrared spectra of the vapor at 298 and 370 K were recorded for 1-butene. Ab…”
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