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Pages
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Table of Contents and Graphical Abstracts
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Content
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1-2
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Editorial
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Articles
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3-10
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Perspectives on the Density Functional Theory of Chemical Reactivity
José L. Gázquez*
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11-18
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Revisiting the Effects of the Molecular Structure in the Kinetics of Electron transfer of Quinones: Kinetic Differences in Structural Isomers
Carlos Frontana* and Ignacio González
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19-30
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von Neumann Entropies Analysis in Hilbert Space for the Dissociation Processes of Homonuclear and Heteronuclear Diatomic Molecules
Nelson Flores-Gallegos and Rodolfo O. Esquivel*
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31-35
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The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study
José-Zeferino Ramírez, Rubicelia Vargas* and Jorge Garza
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36-46
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Mechanism and Kinetics of the OH• Radical Reaction with Formaldehyde Bound to an Si(OH)4 Monomer
Cristina Iuga, Rodolfo Esquivel Olea and Annik Vivier-Bunge*
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47-53
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Equilibrium Constants Determination of the Species Formation in the Al(III)-H2O System by Integration of 27Al-NMR Signals and Fitting with Species Fractions
Alberto Rojas-Hernández,* Julio César Botello, Ma. de Lourdes Pacheco-Hernández, Atilano Gutiérrez, José Manuel Domínguez, Gabriela Espinosa, and María Teresa Ramírez-Silva
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54-59
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Synthesis, Structure and Magnetic Differences of Two ?-Nitronyl Nitroxide Isomers
Araceli Vega, Juan Padilla,* Marco Antonio Leyva, María del Jesús Rosales and Sylvain Bernès
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60-66
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Shannon Entropies of Atomic Basins and Electron Correlation Effects
Robin P. Sagar* and Minhhuy Hô
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67-73
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Bi and Three-Metallic Electrocatalysts Preparation for Methanol Oxidation
Yara Márquez-Navarro,* Laura Galicia,* Víctor Hugo Lara and Gloria Del Ángel
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74-77
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Folded Conformations of Maitotoxin
Myrna H. Matus, Laura Escobar and Marcelo Galván*
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78-87
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Molecular Speciation Effect on Docking and Drug Design. A Computational Study for Mangiferin, a Carbohydrate-Polyphenol Bioconjugate as a Test Case
Berenice Gómez-Zaleta,* Claudia Haydée González-De la Rosa, Gerardo Pérez-Hernández, Hiram I. Beltrán, Felipe Aparício, Alberto Rojas-Hernández and Arturo Rojo-Domínguez*
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88-92
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Molecular Dynamics Simulations of the Solubility of H2S and CO2 in Water
Roberto López-Rendón and José Alejandre*
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93-98
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Molecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study
Virineya Bertin,* Gloria del Ángel, Marco A. Mora, Enrique Poulain, Oscar Olvera and Roberto López-Rendón
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99-102
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Ethane Internal Rotation -Vibrational Hamiltonian
David Ricardo Hidalgo-Olguín, María Villa,* María Luisa Senent and Marco Antonio Mora-Delgado
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ISSN 1665-9686
Copyright © 2004 The Mexican Chemical Society
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