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Publikováno v:
Holos, Vol 2, Iss 0, Pp 1-8 (2020)
HOLOS; v. 2 (2020); 1-8
Holos
Instituto Federal do Rio Grande do Norte (IFRN)
instacron:IFRN
HOLOS; v. 2 (2020); 1-8
Holos
Instituto Federal do Rio Grande do Norte (IFRN)
instacron:IFRN
O hexafluoreto de enxofre (SF6), bastante utilizado como isolante térmico e em equipamentos elétricos, é um gás totalmente fluorado, se tornando um composto perene na atmosfera. Por ser um bom absorvedor de radiação infravermelha, é considerad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56e8ac79b3f201bfd45693490477b354
https://doi.org/10.15628/holos.2020.5910
https://doi.org/10.15628/holos.2020.5910
Publikováno v:
Physica C: Superconductivity and its Applications. 561:13-17
The critical temperature of the fulleride superconductors A2BC60 (A, B = Na, K, Rb, Cs) with the alkali metals solvated with ammonia, methylamine, and water molecules is calculated using a multivariate analysis of the lattice parameter, ionic radius,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d5f5b0dfcbf291f240478848a6b9921
https://doi.org/10.1016/j.physc.2019.02.001
https://doi.org/10.1016/j.physc.2019.02.001
Publikováno v:
Theoretical Chemistry Accounts. 139
Using a BCS-adapted equation via multivariate analysis of structural and electronic properties, we calculated the critical temperature of fullerides A2BC60 and A3C60, with pure A and B alkaline metal or solvated with NH3 and CH3NH2, in good agreement
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6bcc3d59368d5dbdc464651b53075b78
https://doi.org/10.1007/s00214-020-02591-2
https://doi.org/10.1007/s00214-020-02591-2
Publikováno v:
Chinese Physics C. 45:084104
A rovibrational model, including anharmonic, centrifugal, and Coriolis corrections, is used to calculate π, K,N, and Ʃ orbital and radial resonances. The four orbital excitations of the π meson correspond to the b(1235), π2(1670), b 3(2030), and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d6930e43a7b643bea3524d17b960ca1
https://doi.org/10.1088/1674-1137/ac012b
https://doi.org/10.1088/1674-1137/ac012b
Publikováno v:
Journal of Mathematical Chemistry. 54:1822-1834
The intrinsic geometric approach to quantum mechanics has been applied to study nanostructures, as well as aromaticity and other electronic properties of molecules. Usually strong hypotheses on the geometry are made in order to allow for analytical s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4570e2855586c74dfe3aecac15c6d0bf
https://doi.org/10.1007/s10910-016-0652-5
https://doi.org/10.1007/s10910-016-0652-5
Autor:
A.C. Pavão, Alyson C. M. Oliveira
Publikováno v:
Journal of Molecular Modeling. 24
Adsorption, absorption and desorption energies and other properties of hydrogen storage in palladium and in the metal hydrides AlH3, MgH2, Mg(BH4)2, Mg(BH4)(NH2) and LiNH2 were analyzed. The DFT calculations on cluster models show that, at a low conc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e29aae1ee33f28c27e0aca0d9cda2903
https://doi.org/10.1007/s00894-018-3661-4
https://doi.org/10.1007/s00894-018-3661-4
Publikováno v:
Journal of Molecular Modeling. 22
The infrared spectrum of water observed in sunspots is complex and dense, with bands separated by approximately 0.01 cm−1. For top asymmetrical molecules, there is no theoretical approach that allows for the calculation of rotovibrational energy wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a149e31f19c3db671298a63e1961099f
https://doi.org/10.1007/s00894-016-3168-9
https://doi.org/10.1007/s00894-016-3168-9
Publikováno v:
Química Nova.
The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic paramet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75492e077ab42d64adf3b04cd6a865ba
https://doi.org/10.5935/0100-4042.20160093
https://doi.org/10.5935/0100-4042.20160093
Publikováno v:
Journal of Materials Science. 48:192-200
The β and γ nonlinear optical coefficients of substituted oligoacenes (1–10 rings) with the donors (D) groups –CH3, –CH2CH3, –CH2CH2CH3, –CH2CH2CH2CH3, –C(CH3)3, –CH3CHN(CH3)2, –N(CH3)2, –OCH3, –OCH2CH3, –OCH2CH2CH3, –OCH2CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d96adeca4a719af7d75f1cf98e7f5560
https://doi.org/10.1007/s10853-012-6728-0
https://doi.org/10.1007/s10853-012-6728-0