Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Gianfranco La Manna"'
Publikováno v:
Molecules, Vol 13, Iss 6, Pp 1246-1252 (2008)
Density Functional Theory (DFT) calculations have been performed on the TTC→TTT isomerization reaction of the open forms of the 1',3'-dihydro-8-bromo-6-nitro- 1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-(2H)indole (8-Br-6-nitro-BIPS) sy
Externí odkaz:
https://doaj.org/article/d83b889341cd4f6cb5b1469898446c26
Publikováno v:
International Journal of Quantum Chemistry. 110:558-562
Two reactive pathways are described for the dissociative adsorption of a hydrogen molecule on a Pd4 pyramidal cluster, by using DFT/B3LYP and CASSCF/CASPT2 computational methods. Because of the different spin multiplicities of the cluster in the init
Publikováno v:
Molecules, Vol 13, Iss 6, Pp 1246-1252 (2008)
Molecules; Volume 13; Issue 6; Pages: 1246-1252
Molecules (Basel, Online) 13 (2008): 1246–1252. doi:10.3390/molecules13061246
info:cnr-pdr/source/autori:Cottone, G; R. Noto; G. La Manna./titolo:Density Functional Theory Study of the Trans-Trans-Cis (TTC)--> Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine/doi:10.3390%2Fmolecules13061246/rivista:Molecules (Basel, Online)/anno:2008/pagina_da:1246/pagina_a:1252/intervallo_pagine:1246–1252/volume:13
Molecules
Molecules; Volume 13; Issue 6; Pages: 1246-1252
Molecules (Basel, Online) 13 (2008): 1246–1252. doi:10.3390/molecules13061246
info:cnr-pdr/source/autori:Cottone, G; R. Noto; G. La Manna./titolo:Density Functional Theory Study of the Trans-Trans-Cis (TTC)--> Trans-Trans-Trans (TTT) Isomerization of a Photochromic Spiropyran Merocyanine/doi:10.3390%2Fmolecules13061246/rivista:Molecules (Basel, Online)/anno:2008/pagina_da:1246/pagina_a:1252/intervallo_pagine:1246–1252/volume:13
Molecules
Density Functional Theory (DFT) calculations have been performed on the TTC→TTT isomerization reaction of the open forms of the 1',3'-dihydro-8-bromo-6-nitro- 1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-(2H)indole (8-Br-6-nitro-BIPS) sy
Publikováno v:
Journal of Chemical Theory and Computation. 4:542-548
The structures and the electronic properties of host-guest complexes formed by a cyclopeptidic tubular aggregate and the species CsN3, CS2(N-3)(2), and CS2N6 have been investigated by means of density functional theory. Taking advantage of the azide
Publikováno v:
The Journal of Physical Chemistry C. 111:5402-5408
DFT calculations have been performed on a palladium cluster adsorbed on two different carbonaceous supports, namely, two stacked polycircumcoronene units mimicking a double layer of graphite and a portion of an armchair (6,6) carbon nanotube. All of
Publikováno v:
Chemistry - A European Journal. 11:6185-6191
DFT calculations, using an all-electron basis set and with full geometry optimization, were performed on 34 Sn(II) and Sn(IV) compounds of known structure and (119)Sn Mössbauer parameters, to obtain the theoretical values of the electric field gradi
Publikováno v:
European Journal of Inorganic Chemistry. 2005:410-415
The X-ray absorption spectra of Cu I I and Cult complexes of N,N'-1,2-phenylenebis(2-mercapto-2-methylpropionamide) were recorded and analysed in solid phase. The EXAFS spectra of the two samples were refined with full multiple scattering path. Geome
Autor:
Giovanni Ghigo, Christopher J. Cramer, Maurizio Ciofalo, Laura Gagliardi, Gianfranco La Manna
Publikováno v:
Journal of Physical Organic Chemistry, Vol. 18, No 11 (2005) pp. 1099-1106
The gas-phase electronic spectra of 2-(2 0 -hydroxybenzoyl)pyrrole and 2-(2 0 -methoxybenzoyl)pyrrole have been determined using multiconfigurational perturbation theory (CASPT2). Solvatochromic spectral shifts for these molecules have been measured
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 673:87-92
In the present work, a detailed description of the potential energy surface of N -hydroxyurea (NHU), at level of isolated molecule, was obtained. Since NHU displays its biological activity in water solution, such analysis, performed on the free molec
Publikováno v:
Chemical Physics Letters. 383:376-379
A DFT study has been performed on monomers and dimers of new cyclic structures, cyclodioxabislactams, which are expected to bring about tubular structures through a stacking process settled by hydrogen-bonding between antiparallel peptidic groups. Di