América García

Water-bridged tetrameric supramolecular synthons in a novel tetrasubstituted imidazole–phenylalanine derivative synthesized via a Debus–Radziszewski reaction

Armando Ferrer, Yonatan Mederos, Santiago V. Luis, Ferran Esteve et autres

Leishmaniasis remains a significant global health challenge, as current treatments rely on antimonial compounds that are increasingly limited by toxicity, high costs and emerging drug resistance. In this study, we report the synthesis of a novel 1,2,4,5-tetrasubstituted 1 H -imidazole derivative, namely, …

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Weak interactions defining the crystal packing in the sterically demanding compound 1-(3-methylphenyl)-2-(4-nitrophenyl)-4,5-diphenyl-1 H -imidazole

Armando Ferrer, Yonatan Mederos, Julio A. Rojas Vargas, Santiago V. Luis et autres

, has been efficiently achieved in a one-pot procedure from simple materials. Its structure was analysed with the help of a full set of spectroscopic techniques, X-ray crystallographic studies and computational calculations, suggesting that the compound shows some potential for being used …

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Calibrating density functionals with DMol3 applied on lithium oxide battery

Juan Horacio Pacheco-Sánchez, América García, Leandro Guzmán, I.-P. Zaragoza

Density functional theory - based methods constitute part of the computational techniques considered for finding energy, temperature, pressure, density, electronic structure, and more, of materials and other systems. There is not a general density functional for solving either one or another system, …

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Modulación composicional en la perovskita "PbCr03" y su influencia en las propiedades

Antonio Marino López, América García, Miguel Ángel Alario Franco

En este trabajo revisamos la perovskita �PbCrO3�. A finales de los sesenta se publico que presentaba una estructura cubica y un antiferromagnetismo tipo G (1, 2). Nosotros hemos encontrado que presenta una modulacion composicional intrinseca con una deficiencia en plomo del 10%. …

Processing of Samarium Doped Ceria for IT-SOFC. Grain Boundary Effect on the Electrical Conductivity

Carlos Sánchez Bautista, América García, Jesús Peña Martínez, Jesús Canales‐Vázquez

En el presente trabajo de investigacion se han obtenido satisfactoriamente, muestras policristalinas de ceria dopada con 10, 15 y 20% at. de samario sintetizadas por el metodo sol-gel. Cada una de las muestras, previamente calcinadas, fueron compactadas y posteriormente sinterizadas a diferentes …

ESTUDIO POR LA TEORÍA DE FUNCIONALES DE DENSIDAD (DFT) DE LOS COMPLEJOS DÉBILES DE TRANSFERENCIA DE CARGA DEL TIPO bπ.aσ* C2H4…..XY (X, Y = F, CL, BR) Y C2H2….XY (X, Y = F, CL, BR)

América García, Kemel Arafet, Yennys Hernández, Yuricel Tamayo

"En el presente trabajo se estudian los complejos débiles de transferencia de carga del tipo b π .a σ * C 2 H 4 .....XY (X, Y = F, Cl, Br) y C 2 H 2 .....XY (X, Y = F, Cl, …

SÍNTESIS DE IMIDAZOLES 2,4,5-TRISUSTITUIDOS POR EL MÉTODO DE DAVIDSON

José Reynaldo Domínguez, Catalina Soler, Ramón Vega, Aliuska Anet et autres

Many low-lying isomers of the cationic and neutral niobium trimer and tetramer

Joseph E. Fowler, América García, Jesús M. Ugalde

The experimentally interesting ${\mathrm{Nb}}_{3}$ and ${\mathrm{Nb}}_{4}$ clusters and their cations have been studied in great detail using density-functional methodology in conjunction with relativistic effective core potentials. Close attention has been paid to full optimization along the flat potential energy surfaces and numerous …

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Density Functional Studies of the n·aσ Charge-Transfer Complex between Sulfur Dioxide and Chlorine Monofluoride

América García, Jose M. Elorza, Jesús M. Ugalde

The n ·aσ charge-transfer complex formed by sulfur dioxide and chlorine monofluoride has been studied with various approximate pure and hybrid density functional methods and the second-order Moller−Plesset (MP2) theory. The calculations demonstrate that one pure method and one hybrid method, namely, …

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Molecular and Electronic Structures of (TiXH6)0/-, X = B, Al, Ga, Compounds

América García, Jose Maria Mercero, Joseph E. Fowler, Jesús M. Ugalde

The molecular and electronic structures of the isomers of both neutral and negative (TiXH 6 ) 0/-, X = B, Al, Ga, systems have been studied. For each of the neutral systems, a C s isomer of signature (2, 3, 1) (where …

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Molecular and Electronic Structures of TiXH6+(X = B, Al, Ga) Compounds

América García, Jose Maria Mercero, Jesús M. Ugalde

The molecular and electronic structures of TiXH 6 + compounds have been studied. All stable structures found have strong two-electron three-center Ti−H−X bonds, which determine their geometrical characteristics. One important structural feature, found for all the isomers studied, is the absence of …

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Properties of some weakly bound complexes obtained with various density functionals

América García, Elso Manuel Cruz Cruz, Cecilia Sarasola, Jesús M. Ugalde

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