Search Results - "Torres, Ana E."

Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO2 Anatase by Torres, Ana E, Rodríguez-Pineda, Janatan, Zanella, Rodolfo

“…A density functional theory + U systematic theoretical study was performed on the geometry, electronic structure, and energies of properties relevant for the…”
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Halogen-Doping Effect on the Delithiation and Charge Transfer of (Li2S)10 Cluster by Torres, Ana E, Fomine, Serguei

“…Previous studies have suggested beneficial effects in lithium–sulfur batteries containing iodide in a sulfur-based cathode or as an electrolyte additive. These…”
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An Insight into nd10 Metal Cyanide‐based Coordination Polymers Through ab‐initio Calculations: Electronic Properties and Optical Response by Mojica, Rodrigo, Torres, Ana E., Avila, Yosuan, Reguera, Edilso

“…Semiconductors are essential for modern life since they are the basis of many current technologies that are related to better living standards. Some of them,…”
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Exploring the LiOH Formation Reaction Mechanism in Lithium–Air Batteries by Torres, Ana E, Balbuena, Perla B

“…Identifying the electronic factors that enhance or hinder the formation of primary discharge/charge products or secondary parasitic species is crucial for…”
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Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) by Colmenares, Fernando, Seminario, Jorge, Torres, Ana E., Velásquez, Carlos

“…Energy profiles linking the reactants M + SO2 (M = V(4F), Nb(6D;4F), and Ta(4F)) with the products observed for these reactions under matrix-isolation…”
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LiOH Formation from Lithium Peroxide Clusters and the Role of Iodide Additive by Torres, Ana E, Ramos, Estrella, Balbuena, Perla B

“…An understanding of the chemical formation of LiOH at a fundamental level is important for the development of Li-O2 batteries that employ moist oxygen…”
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Highly active Ru/TiO2 nanostructures for total catalytic oxidation of propane by Camposeco, Roberto, Miguel, Omar, Torres, Ana E., Armas, Daniela E., Zanella, Rodolfo

“…Ruthenium is a robust catalyst for a variety of applications in environmental heterogeneous catalysis. The catalytic performance of Ru/TiO 2 materials,…”
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A comparative study of one and two dimensional π-conjugated systems by Torres, Ana E., Flores, Reyes, Fomine, Serguei

“…•Electronic structure of 2D systems depends on the connection density.•2D systems with high connection density can possess high spin ground states.•2D systems…”
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From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds by Ávila, Yosuan, Osiry, Hernández, Plasencia, Yosdel, Torres, Ana E., González, Marlene, Lemus‐Santana, Ana A., Reguera, Edilso

“…1‐methyl‐2‐pyrrolidone (1m2p) is a solvent with proven abilities for 2D‐solid exfoliation due to its extremely high surface tension. In principle, such a…”
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Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study by Torres, Ana E., Guadarrama, Patricia, Fomine, Serguei

“…A systematic study of the electronic structure of polycyclic hydrocarbons from naphthalene to a system containing 80 fused benzene has been carried out…”
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Low‐Energy Pathways Found for the NH3 Activation and H2 Elimination by the Werner‐Type Complexes M(NH3)4+ (M=Fe, Ru and Os) by Avilés, Alejandro, Torres, Ana E., Colmenares, Fernando

“…The interactions of NH3 with the transition metal complexes M(NH3)n+ (M=Fe, Ru, Os; n=0−4) were investigated theoretically with the aim of analyzing the…”
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Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO 2 Anatase by Torres, Ana E, Rodríguez-Pineda, Janatan, Zanella, Rodolfo

“…A density functional theory + systematic theoretical study was performed on the geometry, electronic structure, and energies of properties relevant for the…”
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A two-step reaction scheme leading to singlet carbene species that can be detected under matrix conditions for the reaction of Zr(3F) with either CH3F or CH3CN by Torres, Ana E., Castro, Guadalupe, Pablo-Pedro, Ricardo, Colmenares, Fernando

“…The results obtained from CASSCF‐MRMP2 calculations are used to rationalize the singlet complexes detected under matrix‐isolation conditions for the reactions…”
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Exploring the acid catalyzed isomerization of phenanthrene under confinement in mordenite by Garnica, Monica M., Torres, Ana E., Ramírez-Caballero, Gustavo E., Balbuena, Perla B.

“…The isomerization reaction of 1,2-dihydrophenanthrene catalyzed by a mordenite zeolite is explored theoretically in the present study. It was found that the…”
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Role of the base Cs2CO3 on the palladium-catalyzed intramolecular cyclization of two bromoindole derivatives to yield paullone-type products by Velásquez, Carlos A., Torres, Ana E., Gómez-Pech, Cecilia, Ávila-Zárraga, José Gustavo, Colmenares, Fernando

“…Reactions for the palladium-catalyzed intramolecular cyclization of the o -bromoindole and the o -bromo-N-methyl-indole derivatives in the presence and absence…”
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Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme by Avilés, Alejandro, Torres, Ana E., Balbuena, Perla B., Colmenares, Fernando

“…Energy profiles for the lowest lying triplet and singlet electronic pathways that link the reactants Zr + CH 3 CH 3 with the products observed under…”
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Electronic structure of boron-doped finite graphene sheets: unrestricted DFT and complete active space calculations by Torres, Ana E., Flores, Reyes, Fomina, Lioudmila, Fomine, Serguei

“…B3LYP and complete active space methods were applied to study graphene nanoribbons (GNRs) doped with boron atoms. The restricted B3LYP solutions were found to…”
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Zinc-, cadmium-, and mercury-containing one-dimensional tetraphenylporphyrin arrays: a DFT study by Castillo, Ulises Jiménez, Torres, Ana E., Fomine, Serguei

“…Metal-free, Zn-, Cd-, and Hg-containing one-dimensional tetraphenylporphyrin arrays containing up to eight repeat units were modeled at the PBE/def2-SVP level…”
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Características clínicas e inmunológicas de tuberculosis: comparación entre niños y adultos by Martínez-Sanabria, Claudia, Méndez-Medina, Nelly F, Garduño-Torres, Ana E, Salazar-Lezama, Miguel Ángel, González-Hernández, Yolanda

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Chagas’ disease and HIV co-infection in patients without effective antiretroviral therapy: prevalence, clinical presentation and natural history by Almeida, Eros A., Lima, Josué N., Lages-Silva, Eliane, Guariento, Maria E., Aoki, Francisco H., Torres-Morales, Ana E., Pedro, Rogério J.

“…The objectives of this study were to establish the prevalence of Chagas’ disease among HIV seropositive patients and to define the clinical profile of…”
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