2012, 56 (3)
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Role of Lithium Decoration on Hydrogen Storage Potential
Sudip Pan, Swastika Banerjee, Pratim K. Chattaraj.
Journal of the Mexican Chemical Society
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Reactivity Indexes and O-H Bond Dissociation Energies of a Large Series of Polyphenols: Implications for their Free Radical Scavenging Activity
Adriana Pérez-González, Aida Mariana Rebollar-Zepeda, Jorge Rafael León-Carmona, Annia Galano.
Journal of the Mexican Chemical Society
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Do Casiopeinas® Prevent Cancer Disease by Acting as Antiradicals? A Chemical Reactivity Study Applying Density Functional Theory
Mayra Avelar, Ana Martínez.
Journal of the Mexican Chemical Society
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A Local Extension of the Electrophilicity Index Concept
Andrés Cedillo, Renato Contreras.
Journal of the Mexican Chemical Society
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The Storage of Hydrogen in Nanoporous Carbons
Julio A. Alonso, Iván Cabria, María J. López.
Journal of the Mexican Chemical Society
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Noble Gases Encaged by the C60 Increase Their Chemical ReactivityNoble Gases Encaged by the C60 Increase Their Chemical Reactivity
Avelino Cortés-Santiago, Rubicelia Vargas, Jorge Garza.
Journal of the Mexican Chemical Society
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The Role of the CH/PI Weak Interaction in the Geometrical Conformation: An Aromatic Acetamide Derivative System as an Example
José-Zeferino Ramírez, Rubicelia Vargas, Itzia I. Padilla-Martínez, Anaid G. Flores-Huerta, Jorge Garza.
Journal of the Mexican Chemical Society
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Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations
Gabriel Ulises Gamboa, Patrizia Calaminici, Andreas M. Köster.
Journal of the Mexican Chemical Society
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MCSCF-MRMP2 and DFT Exploratory Study on the Stability of Possible Intermediates in the Ru(H2O)6 2+ + H2O2 Reaction: Importance of the Multiconfigurational Character in the Description of the Ru=O Moiety
Ana Elizabeth Torres, Thangarasu Pandiyan, Fernando Colmenares.
Journal of the Mexican Chemical Society
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The Electrodonating and Electroaccepting Powers in Atoms
Ángel Ulises Orozco-Valencia, Alberto Vela.
Journal of the Mexican Chemical Society
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Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)
Luis Humberto Mendoza-Huizar, Diana Elizabeth García Rodríguez, Clara Hilda Rios-Reyes, Alejandro Alatorre-Ordaz.
Journal of the Mexican Chemical Society
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An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
Jordi Poater, Marcel Swart, Miquel Solà.
Journal of the Mexican Chemical Society
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Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions
Romina Castañeda, Cristina Iuga, J. Raúl Álvarez-Idaboy, Annik Vivier-Bunge.
Journal of the Mexican Chemical Society
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Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems
Gregorio Guzmán-Ramírez, Francisco José Tenorio, Jaime Gustavo Rodríguez-Zavala, Roberto Flores-Moreno.
Journal of the Mexican Chemical Society
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GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected Geometries
Faustino Aguilera-Granja, Andrés Vega, Luis Carlos Balbás.
Journal of the Mexican Chemical Society
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Application of the Active Space Self-Interaction-Correction Method to Molecular Systems
Felipe Aparicio, Jorge Garza, Marcelo Galván.
Journal of the Mexican Chemical Society
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Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine
Stefan Vogt-Geisse, Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé.
Journal of the Mexican Chemical Society
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Nucleophilic Attack at the Pyridine Nitrogen Atom in a Bis(imino)pyridine System: The Local Hard and Soft Acids and Bases Principle Perspective
Arlette Richaud , Francisco Méndez.
Journal of the Mexican Chemical Society
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