Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Editorial

Editorial

Journal of the Mexican Chemical Society J. Mex. Chem. Soc.
- PDF

Regular Articles

Role of Lithium Decoration on Hydrogen Storage Potential

Sudip Pan, Pratim K. Chattaraj
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
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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
- PDF
A Local Extension of the Electrophilicity Index Concept

Andrés Cedillo, Renato Contreras
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The Storage of Hydrogen in Nanoporous Carbons

Julio A. Alonso, Iván Cabria, María J. López
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Noble Gases Encaged by the C60 Increase Their Chemical Reactivity

Avelino Cortés-Santiago, Rubicelia Vargas, Jorge Garza
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The Role of the CH/π 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
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Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations

Gabriel Ulises Gamboa, Patrizia Calaminici, Andreas M. Köster
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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 Pandiyan, Fernando Colmenares
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The Electrodonating and Electroaccepting Powers in Atoms

Ángel Ulises Orozco-Valencia, Alberto Vela
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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
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An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions

Jordi Poater, Marcel Swart, Miquel Solà
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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
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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
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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
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Application of the Active Space Self-Interaction-Correction Method to Molecular Systems

Felipe Aparicio, Jorge Garza, Marcelo Galván
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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
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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
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Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Table of Contents

Table of Contents

Editorial

Editorial

Regular Articles

Role of Lithium Decoration on Hydrogen Storage Potential

Reactivity Indexes and O-H Bond Dissociation Energies of a Large Series of Polyphenols: Implications for their Free Radical Scavenging Activity

Do Casiopeinas® Prevent Cancer Disease by Acting as Antiradicals? A Chemical Reactivity Study Applying Density Functional Theory

A Local Extension of the Electrophilicity Index Concept

The Storage of Hydrogen in Nanoporous Carbons

Noble Gases Encaged by the C60 Increase Their Chemical Reactivity

The Role of the CH/π Weak Interaction in the Geometrical Conformation: An Aromatic Acetamide Derivative System as an Example

Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations

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

The Electrodonating and Electroaccepting Powers in Atoms

Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions

Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems

GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected Geometries

Application of the Active Space Self-Interaction-Correction Method to Molecular Systems

Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine

Nucleophilic Attack at the Pyridine Nitrogen Atom in a Bis(imino)pyridine System: The Local Hard and Soft Acids and Bases Principle Perspective

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