Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Humberto Soscún"'
Publikováno v:
Revista Bases de la Ciencia, Vol 3, Iss 3, Pp 11-18 (2018)
Non linear optics (NLO) has been developed in recent years as an important field of research due to its applicability in photoelectronics and photonic technology. In recent decades organometallic complexes have become a class of molecules of great in
Externí odkaz:
https://doaj.org/article/b2801e1f9a2a4f80a8a54f2b971f46ec
Publikováno v:
Computational and Theoretical Chemistry. 1084:133-139
The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic compounds with a Zn-porphyrin model and their results were compared with those obtained with dispersive functionals (APFD and B97D3), B3LYP and the MP2
Publikováno v:
Chemical Physics Letters. 625:20-25
Interaction energies ( E int ) were evaluated for n -alkanes dimers (C1–C10) using DFT-D, different functionals, and several basis sets. In addition, calculations were also carried out with DFTB-LD and MM3 and OPLS-AA force fields. Results show lin
Publikováno v:
Revista Bases de la Ciencia. e-ISSN 2588-0764. 3:11
La óptica no lineal (NLO, por sus siglas en inglés de: No Linear Optics) se ha desarrollado en los últimos años como un importante campo de investigación debido a su aplicabilidad en la fotoelectrónica y tecnología fotónica. En las últimas d
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 12:407-421
The static dipole hyper polarizabilities α,β and γ of p-nitrophenylphospine PNPhP, a hypothetical Push-Pull organic molecule, were calculated using ab initio HF, MP2, MP4 and density functional theory DFT B3LYP, CAM-B3LYP, WB97X-D hybrid approache
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
Publikováno v:
Energy & Fuels. 26:2711-2720
This paper describes the characterization of structural, energetic, and electric properties of the molecular complexes between Orinoco belt resins through the application of computational molecular mechanics (MM), semi-empirical parametrization (PM6)
Publikováno v:
Energy & Fuels. 25:2526-2541
Asphaltenes are molecular structures that are composed of polyaromatic and polyheteroaromatic condensed nuclei, where benzene, pyridine, and thiophene rings are the smallest basic structural units....
Autor:
Humberto Soscún
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 10:587-597
The results of ab initio and density functional theory DFT calculations of dipole moments and electronic contributions to static dipole (hyper)polarizabilities of benzaldehyde and thiobenzaldehyde molecules in gas phase are presented. These propertie
Autor:
Javier Hernández, Yaneth Bermúdez, Federico Arrieta, Humberto Soscún, Johan Urdaneta, Néstor Cubillán, Merlin Rosales, Olga Castellano
Publikováno v:
Theoretical Chemistry Accounts. 126:27-37
The linear (α), and nonlinear (β, γ) optical NLO properties of ortho-, meta- and para-nitrophenol (ONP, MNP and PNP) isomers have been calculated in gas phase by using ab initio (HF, MP2 and MP4) and density functional theory (DFT) (B3LYP, CAM-B3L