Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Emilio Squitieri"'
Autor:
Angel H. Romero, Emilio Squitieri
Publikováno v:
Molecular Physics. 115:261-277
The potential use of small basis sets upon a low level of theory was studied on the calculations of electronic properties (dipole moment, static polarisability and static hyperpolarisabilities) of a series of 16 four-membered heterocycles with an exo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::48e2cd014621c5f5cebb9cfea3c3ad68
https://doi.org/10.1080/00268976.2016.1256506
https://doi.org/10.1080/00268976.2016.1256506
Autor:
Emilio Squitieri, Angel H. Romero
Publikováno v:
Molecular Physics. 114:2232-2247
The influence of heterosubstituent and ring puckering angle (ϕ) on electronic properties (μ, α, β and γ) of 16 four-membered heterocycles (1–16) were demonstrated theoretically using ab initio (HF and MP2), density functional theory (DFT) (PBE
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ada7334d0c4d365dd0fc321b56f7221
https://doi.org/10.1080/00268976.2016.1193243
https://doi.org/10.1080/00268976.2016.1193243
Publikováno v:
Computational and Theoretical Chemistry. 1057:60-66
Calculations at HF, DFT (CAM-B3LYP) and MP2 level were carried out with a 6-31+G(d,p) basis set to estimate the polarizability α , the first β and second hyperpolarizability γ and reorganization energy λ of 4,5-dicyanoimidazole chromophore 1 and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3d0c4a3fc33e8f33a8630a49246a474
https://doi.org/10.1016/j.comptc.2015.01.013
https://doi.org/10.1016/j.comptc.2015.01.013
Publikováno v:
The journal of physical chemistry. A. 121(3)
The Kohn–Sham density functional theory (DFT) formalism has been used to investigate the influence of the stationary behavior of the electron density (ρ(r;s)) along a minimum energy path on the corresponding stationary conditions observed in the t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::052eadea669607259e00558f7946f4c0
https://pubmed.ncbi.nlm.nih.gov/28029244
https://pubmed.ncbi.nlm.nih.gov/28029244
Publikováno v:
Computational and Theoretical Chemistry. 985:72-79
Calculations at HF, DFT (SVWN, PBE, B3LYP, PBE0, BHHLYP and CAM-B3LYP functionals) and MP2 level were carried out with 6-31+G(d,p) basis set for estimate the polarizability (α) and the second hyperpolarizability (γ) of DAAD quadrupolar push–pull
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cfb15f8e9c641a2edc0ed981c836189
https://doi.org/10.1016/j.comptc.2012.02.001
https://doi.org/10.1016/j.comptc.2012.02.001
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 9:343-352
We report a theoretical study of the electron correlation, basis sets and substituent effects on the average of the dipole polarizability and second hyperpolarizability, and , respectively, of a pair of DAAD quadrupolar isomers. The geometric optimiz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d8c87b363ab025ff72f7e74d4b3ae45
https://doi.org/10.3233/jcm-2009-0308
https://doi.org/10.3233/jcm-2009-0308
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 9:353-361
One current vaccine candidate against Plasmodium vivax, targeting asexual blood stages, is the major merozoite surface protein-1 of P. vivax (PvMSP-1). Vaccine trials with PvMSP-1$_{19}$ and PvMSP-1$_{33}$ have succeeded in protecting monkeys and it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1311819cfd6815c6e21f08de8da580f5
https://doi.org/10.3233/jcm-2009-0309
https://doi.org/10.3233/jcm-2009-0309
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 9:241-256
In a previous work (J. Mol. Struct.: THEOCHEM, 769, 165 (2006)) we have addressed a detailed study of the set of parameters that must be used within the scope of DLVO theory for a calculation of stability ratios of colloidal particles through an appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ef9c6e96cd85ce30f7f193fd812567b2
https://doi.org/10.3233/jcm-2009-0300
https://doi.org/10.3233/jcm-2009-0300
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 911:81-87
Hatree–Fock calculations at ab initio and semiempirical levels were carried out for the averaged polarizability 〈 α 〉 and second hyperpolarizability 〈 γ 〉 of two pairs of quadrupolar isomers with different donor and acceptor groups. These
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a21fd0904a87663da7d26c2d4674593d
https://doi.org/10.1016/j.theochem.2009.06.040
https://doi.org/10.1016/j.theochem.2009.06.040
Autor:
M H Carlos Landaeta, Emilio Squitieri
Publikováno v:
Molecular Physics. 106:1341-1352
The influence of the solvent on the nuclear relaxation and curvature contributions to the first, β, and second, γ, hyperpolarizability, of push-pull molecules has been investigated within the framework of the valence-bond charge-transfer model and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d7d1af5e4aa57c220488b12eada143e
https://doi.org/10.1080/00268970802136219
https://doi.org/10.1080/00268970802136219