Mostrando 10 resultados de: 13
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Journal of Computational Methods in Sciences and Engineering(2)
Computational and Theoretical Chemistry(1)
Energy and Fuels(1)
International Journal of Quantum Chemistry(1)
Journal of Molecular Catalysis A Chemical(1)
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Química física(10)
Química orgánica(6)
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Chiral salts for nonlinear optics: Prospects and achievements
Conference ObjectAbstract: It is expected from theoretical models that, with comparable structure, anions will possess much higPalabras claves:Chiral salts, First hyperpolarizability, Nonlinear opticsAutores:Castellano O., Delhaès P., Giffard M., Hernández J., Luis G. Rodríguez, Mabon G., Marcano O. A., Mercier N., Nguyen Phu X., Soscun H.J., Sylla M., Yartsev V.Fuentes:googlescopus14N NQR and ab initio MO calculations of quinolines, naphthyridines, and benzodiazines
ArticleAbstract: The <sup>14</sup>N NQR spectra of quinoline, 2-chloroquinoline, 1,5-naphthyridine and its hydrated fPalabras claves:Autores:Marino R.A., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusTheoretical study of the Ga/SAPO-11 catalyst: Extra-framework gallium species and n-butane transformation
ArticleAbstract: Calculations to study the interaction of Ga<sup>+</sup>, [GaO]<sup>+</sup> and Ga<inf>2</inf>O withPalabras claves:calculations, GA, Ga O 2, Ga2O, GaH 2, Gallium hydrides, MSINDO, SAPO-11Autores:Carmen Milena López, Guillén Y., Machado F.J., Martinez R., Rosa-Brussin M., Ruette F., Sierraalta A., Soscun H.J.Fuentes:scopusThe charge distribution and the electric field gradient at the nuclei of two‐coordinated N atoms
ArticleAbstract: From ab initio SCF‐MO calculation using a 6—31G** basis set, the relationship between the topology oPalabras claves:Autores:Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusCrotofolane diterpenoids from Croton caracasanus
ArticleAbstract: Four new crotofolane-type diterpenoids, crotocarasin (A-D) (1-4), together with the known crotofolinPalabras claves:Crotofolanes, Croton caracasanus Pittier, Diterpenoids, EuphorbiaceaeAutores:Alírica Isabel Suárez, Bricẽo A., Chavez K., Compagnone R.S., Gonzalez T., Landaeta C., Riina R., Soscun H.J., Squitieri E., Teresa GonzálezFuentes:scopusAb-initio MO study of electronic substituent effects in nitriles
ArticleAbstract: Ab-initio MO calculations using a 4-31G basis were performed for R-CNs with R = H, Cl, CCH, CN, NO,Palabras claves:Autores:Gomperts R., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusExperimental and theoretical determination of the dipole polarizability of dibenzothiophene
ArticleAbstract: The dipole polarizability of dibenzothiophene is reported, which was measured experimentally by refrPalabras claves:density functional theory, Dibenzothiophene, Dipole polarizability, RefractometryAutores:Alvarado Y.J., Atencio R., Hernández J., Hinchliffe A., Paola Hernández, Soscun H.J.Fuentes:scopusMolecular interactions between Orinoco belt resins
Conference ObjectAbstract: This paper describes the characterization of structural, energetic, and electric properties of the mPalabras claves:Autores:Canelon C., Castellano O., Gimon R., Soscun H.J., Yosslen R. ArayFuentes:scopusMøller-Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins
ArticleAbstract: The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic cPalabras claves:Autores:Añez R., Castellanos O., David Santiago Coll, Sierraalta A., Soscun H.J.Fuentes:scopusPicosecond measurement of the nonlinear refractive index of new salts of carboxylate anions with chiral ammonium cations
ArticleAbstract: The third order nonlinear optical properties of novel carboxylate anions with chiral amines and ammoPalabras claves:Molecular second-order hyperpolarizability, Nonlinear refraction index, Organic ionic compounds, Picosecond laser pulses, Third-order nonlinearly, Z-scan techniqueAutores:Giffard M., Gutierrez H., Hernández J., Luis G. Rodríguez, Marcano O. A., Phu X., Simos C., Soscun H.J., Sylla M.Fuentes:googlescopus