Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Tonachini, A."'
Autor:
Andrea Maranzana, Glauco Tonachini
Publikováno v:
The Journal of Physical Chemistry A. 124:1112-1120
The addition of carbonyl oxides to ozone could have an effect on the tropospheric HO• nocturnal formation. Its mechanistic description has provided so far conflicting results. CASPT2 (and CASSCF) g...
Publikováno v:
International Journal of Quantum Chemistry. 116:1281-1284
We report the results of a DFT study of the electronic properties, intended as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, of periodic models of H-passivated armchair graphene nanoribbons (a-GNRs
Autor:
Glauco Tonachini, Anna Giordana, Vincenzo Barone, Mauro Causà, Andrea Maranzana, Antonius Indarto, Michele Pavone
Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of envi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dd861ddf5e5ab06e26e01b36137d279
https://hdl.handle.net/11384/40145
https://hdl.handle.net/11384/40145
Autor:
and Andrea Maranzana, Glauco Tonachini, Giovanni Ghigo, Mauro Causà, Claudio M. Zicovich-Wilson
Publikováno v:
The Journal of Physical Chemistry B. 108:3215-3223
Graphite, and particularly defective graphite, is chosen to model soot particles. Quantum mechanical calculations are first carried out on molecular polycyclic-aromatic-hydrocarbon-type systems and then extended to a periodic representation of one gr
Publikováno v:
International Journal of Quantum Chemistry. 118:e25641
Autor:
Paolo Tosi, Andrea Maranzana, Miroslav Polášek, Daniela Ascenzi, Claire Romanzin, Christian Alcaraz, Barbara Cunha de Miranda, Glauco Tonachini, Ján Žabka, Allan Lopes, Andrea Cernuto
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (15), pp.154302. ⟨10.1063/1.4990514⟩
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (15), pp.154302. ⟨10.1063/1.4990514⟩
The methyl carbocation is ubiquitous in gaseous environments, such as planetary ionospheres, cometary comae, and the interstellar medium, as well as combustion systems and plasma setups for technological applications. Here we report on a joint experi
Publikováno v:
The Journal of Physical Chemistry A. 112:3666-3675
The aim of this study is to improve understanding of the tropospheric oxidation of ethyne (acetylene, C2H2) and but-2-yne, which takes place in the presence of HO and O2. The details of the potential energy hypersurface have been discussed in a previ
Publikováno v:
The Journal of Organic Chemistry. 68:3125-3129
The reactions of (1)O(2) with alkenes can share open-chain diradicals or cyclic peroxiranes as common polar intermediates. The latter in particular has been postulated on the basis of trapping experiments, which exploit the capability of reducing age
Autor:
Glauco Tonachini, Paola Antoniotti
Publikováno v:
Scopus-Elsevier
The mechanism of the [1,2] germyl rearrangement in the (H2COGeH3)Li model system is studied and compared with the results previously obtained for (1) the corresponding free anion model and (2) the ...
Publikováno v:
International Journal of Quantum Chemistry; Aug2018, Vol. 118 Issue 16, p1-1, 13p