Search Results - "Soscun, H."

Ab Initio and DFT Study of the Geometric Structures and Static Dipole (Hyper)polarizabilities of Aromatic Anions by Castellano, O., Bermúdez, Y., Giffard, M., Mabon, G., Cubillán, N., Sylla, M., Nguyen-Phu, X., Hinchliffe, A., Soscún, H.

“…The geometries and the static dipole (hyper)polarizabilities (α, β, γ) of a series of aromatic anions were investigated at the ab initio (HF, MP2, and MP4) and…”
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Picosecond measurement of the nonlinear refractive index of new salts of carboxylate anions with chiral ammonium cations by Rodríguez, L., Simos, C., Hernández, J., Gutierrez, H., Sylla, M., Giffard, M., Marcano, A., Soscun, H., Phu, X. Nguyen

“…The third order nonlinear optical properties of novel carboxylate anions with chiral amines and ammonium cations have been studied by a new alternative of the…”
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Chiral salts for nonlinear optics: Prospects and achievements by Giffard, M., Mercier, N., Mabon, G., Nguyen Phu, X., Sylla, M., Delhaès, P., Soscún, H., Castellano, O., Hernández, J., Rodríguez, L., Marcano, A., Yartsev, V.

“…It is expected from theoretical models that, with comparable structure, anions will possess much higher intrinsic polarizabilities than neutral molecules. We…”
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Effects of protonation on the dipole polarizability of monocyclic azines: a theoretical study by Soscún, Humberto, Bermúdez, Yaneth, Castellano, Olga, Hernández, Javier

“…The effects of the N-atom protonation on the static dipole polarizability of a series of representative monocyclic azines (pyridine, pyrimidine, pyridazine and…”
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Theoretical and experimental study of optical second harmonic generation in new chiral thiolates salts by Sylla, M., Giffard, M., Mabon, G., Cubillan, N., Castellano, O., Hernandez, J., Soscun, H., Nguyen Phu, X.

“…The second harmonic generation ability of new chiral thiolate salts is investigated. Aromatic thiolate anions ArS − are expected from semi-empirical…”
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Theoretical study of the linear and nonlinear optical properties of polyacene-thiolate and polyphenylene-thiolate anions by Castellano, O., Giffard, M., Chrysos, M., Sylla, M., Nguyen Phu, X., Hinchliffe, A., Soscun, H.

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Theoretical study of the Ga/SAPO-11 catalyst Extra-framework gallium species and n-butane transformation by SIERRAALTA, Anibal, GUILLEN, Yajaira, LOPEZ, Carmen M, MARTINEZ, Ramon, RUETTE, Fernando, MACHADO, Francisco, ROSA-BRUSSIN, Marcos, SOSCUN, Humberto

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Theoretical study of the structural, vibrational, and topologic properties of the charge distribution of the molecular complexes between thiophene and Brönsted acid sites of zeolites by Soscún, Humberto, Castellano, Olga, Hernández, Javier, Hinchliffe, Alan

“…The main interaction between thiophene and zeolites leads to the formation of a hydrogen bond between the S atom of thiophene and the OH group of zeolites,…”
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Kinetics and mechanisms of homogeneous catalytic reactions. Part 4. Hydrogenation of cyclohexanone and 2-cyclohexen-1-one catalysed by the complexes [MH(CO)(NCMe)2(PPh3)2]BF4 (M = Ru, Os) by Rosales, Merlin, González, Ángel, Mora, Milagros, Nader, Nidal, Navarro, Janeth, Sánchez, Ligbel, Soscún, Humberto

“…Kinetic and mechanistic studies of the homogeneous hydrogenation of cyclohexanone were carried out using the cationic complexes [MH(CO)(NCMe)^sub 2^(PPh^sub…”
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The interaction of cis-2-butene over a 10-ring Brönsted acid site of zeolite: a theoretical study by Soscun, Humberto, Hernández, Javier, Castellano, Olga, Arrieta, Federico, Ruette, Fernando, Sierralta, Anı́bal, Machado, Francisco, Rosa-Brusin, Marcos

“…We have investigated theoretically the interaction of cis-2-butene with a Brönsted acid site (BAS) embedded within a ring of 10 tetrahedral zeolite cluster…”
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Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene by Soscún, Humberto, Hernández, Javier, Escobar, Ramón, Toro-Mendoza, Carlos, Alvarado, Ysaías, Hinchliffe, Alan

“…The linear dipole polarizability α and nonlinear second dipole hyperpolarizability γ of benzene were calculated using the ab initio SCF–MO restricted…”
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Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states by Hinchliffe, Alan, Soscún, Humberto J

“…We report ab initio energies, dipole moments and dipole polarizabilities for the ground and five lowest electronic excited singlet states of azulene. Ground…”
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Ab initio study of the topology of the charge distribution of H3SiO(H)AlH3 conformers by Soscun, Humberto, Hernández, Javier, Castellano, Olga

“…The topologic properties of the electronic charge distribution of conformers of H3SiO(H)AlH3 molecule hydroxyl groups of zeolites are reported. The studied…”
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The topology of the charge distribution of the silanol–thiophene van der Waals complex: ab initio and DFT study by Soscún, H, Castellano, O, Hernández, J

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Ab initio SCF-MO study of the topology of the charge distribution of acid sites of zeolites by Soscún, Humberto, Hernández, Javier, Castellano, Olga, Díaz, Gilberto, Hinchliffe, Alan

“…The structural, electronic, vibrational, and topologic properties of a series of acid sites of zeolites were studied at different levels of ab initio molecular…”
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Adsorption of CH3SH in Acidic Zeolites:  A Theoretical Study by Soscún, Humberto, Castellano, Olga, Hernández, Javier

“…The adsorption of a CH3SH molecule on acid zeolite has been investigated by theoretical ab initio and density functional theory DFT methods. The zeolite was…”
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14N NQR and ab initio MO calculations of quinolines, naphthyridines, and benzodiazines by MURGICH, J, ARAY, Y, SOSCUN, H. J, MARINO, R. A

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Experimental and theoretical determination of the dipole polarizability of dibenzothiophene by Soscún, Humberto, Alvarado, Ysaías, Hernández, Javier, Hernández, Paola, Atencio, Reinaldo, Hinchliffe, Alan

“…The dipole polarizability of dibenzothiophene is reported, which was measured experimentally by refractometry techniques, and evaluated theoretically with ab…”
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The interaction between NO and Z–CuO zeolite models: ab initio and density functional theory (DFT) study by Soscún, Humberto, Castellano, Olga, Arrieta, Federico, Hernández, Javier

“…In the present work, we report a theoretical study about the interaction between the NO molecule and the Z–CuO zeolite. The zeolite was modeled with the H…”
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The mechanism of the regioselective reduction of quinoline catalyzed by [RuH(CO)(NCMe)2(PR3)2]BF4: a theoretical investigation by Rosales, Merlin, Boves, Mirixa, Soscún, Humberto, Ruette, Fernando

“…The semi-empirical SCF-CNDO/2 method was used to study the regioselective hydrogenation of quinoline (Q) to 1,2,3,4-tetrahydroquinoline (THQ) catalyzed by…”
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