Pablo Jaque

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Líneas de investigación e intereses

  • Química Teórica Computacional
  • Electroquímica Teórica: Predicción de Potenciales de Reducción
  • Caracterización de Reacciones Químicas a través de Conceptos basados en Teoría de Información.

Artículos seleccionados

 

  • Connection Between the Average Local Ionization Energy and the Fukui Function. Alejandro Toro-Labbé, Pablo Jaque, Jane S. Murray, and Peter Politzer. Chem. Phys. Lett., 407, 143 (2005).
  • The Reaction Force; Three Key Points Along An Intrinsic Reaction Coordinate. Peter Politzer, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Bárbara Herrera, Pablo Jaque, Mónica C. Concha, and Jane S. Murray. J. Chem. Sci., 117, 467 (2005).
  • Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n= 1-9).  Albert Poater, Miquel Duran, Pablo Jaque, Alejandro Toro-Labbé, and Miquel Solà. J. Phys. Chem. B, 110, 6526 (2006).
  • Reaction Force Analysis of the Effect of Mg(II) on the 1,3 Intramolecular Hydrogen Transfer in Thymine. Elizabeth Rincón, Pablo Jaque, and Alejandro Toro-Labbé. J. Phys. Chem. A, 110, 9478 (2006).
  • Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential. Pablo Jaque, Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar. J. Phys. Chem. C, 111, 5783 (2007).
  • Can the Electrophilicity Act as a Measure for the Redox Potential of First Row Transition Metal Ions?. Jan Moens, Goedele Roos, Pablo Jaque, Frank De Proft, and Paul Geerlings. Chem. Eur. J., 13, 9331 (2007).
  • Reaction Force Constant and Projected Force Constants of Vibrational Modes Along the Path of an Intramolecular Proton Transfer Reaction. Pablo Jaque, Alejandro Toro-Labbé, Peter Politzer, and Paul Geerlings. Chem. Phys. Lett., 456, 135 (2008).
  • The study of redox reactions based on conceptual DFT principles: EEM and vertical quantities. Jan Moens, Pablo Jaque, Frank De Proft, and Paul Geerlings. J. Phys. Chem. A, 112, 6023 (2008).
  • Analyzing Kullback Liebler Information Profiles: An Indication Of Their Chemical Relevance. Alex Borgoo, Pablo Jaque, Alejandro Toro-Labbé, Christian Van Alsenoy, and Paul Geerlings. Phys. Chem. Chem. Phys., 11, 476 (2009).
  • Theoretical Study of the Regioselectivity of [2+2] Photocycloadditions Reactions of Acrolein with Olefins. Pablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, and Frank De Proft. J. Phys. Chem. A, 113, 332 (2009).
  • Nucleophilicity and Electrophilicity of Silylenes from a Molecular Electrostatic Potential and Dual Descriptor Perspectives. José V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro-Labbé, and Paul Geerlings. Chem. Phys. Lett., 470, 180 (2009).
  • A New View On The Spectrochemical Series and Nephelauxetic Effect On The Basis Of Spin–Polarized DFT. Jan Moens, Pablo Jaque, Frank De Proft, and Paul Geerlings. ChemPhysChem., (2009) in press.

jaque

PABLO CÉSAR JAQUE OLMEDO
Doctor en Química.
Universidad Andres Bello. Sede República

Dirección: Av. República 275, 3° Piso

Fono: 7703218
Fax: 6618269
Email: pjaque@unab.cl