Dra. Rubicelia Vargas Fosada
Profesor Titular C de Tiempo Completo
Investigador Nacional Nivel II
Departamento de Química, UAM-Iztapalapa

Area de Fisicoquímica Teórica

Tel: (55)5804-6415, fax: (5)804-4666, Lab: AT-247
e-mail: ruvf@xanum.uam.mx

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Formación Académica

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Publicaciones de divulgación

  1. Rubicelia Vargas y Jorge Garza. La química teórica como herramienta para caracterizar puentes de hidrógeno.
    Contactos. 95, 61-68 (2015).

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Publicaciones en revistas internacionales

  1. Marcelo Galván and Rubicelia Vargas.
    Spin Potential in Kohn-Sham Theory.
    J. Phys. Chem. 96, 1625 (1992).

  2. Rubicelia Vargas and Marcelo Galván.
    On the Stability of Half-Filled Shells.
    J. Phys. Chem. 100, 14651(1996).

  3. Rubicelia Vargas, Jorge Garza and Alberto Vela.
    Strongly convergent method to solve one-dimensional quantum problems.
    Phys. Rev. E53, 1954 (1996).

  4. Rubicelia Vargas, Jorge Garza and Alberto Vela.
    Replay to 'Comment to Strongly convergent method to solve one-dimensional quantum problems'.
    Phys. Rev. E56, 1283(1997).

  5. Rubicelia Vargas, Marcelo Galván and Alberto Vela.
    Singlet-Triplet Gaps and Spin Potentials.
    J. Phys. Chem. 102, 3134 (1998).

  6. Jorge Garza, Rubicelia Vargas and Alberto Vela.
    Numerical Self-Consistent-Field Method to Solve the Kohn-Sham Equations in Confined Many Electron Atoms.
    Phys. Rev. A 58, 3949(1998).

  7. Sigfrido Escalante, Rubicelia Vargas and Alberto Vela.
    Structure and Energetics of Group 14(IV-A) Halides: A Comparative Density Functional-Pseudopotential Study.
    J. Phys. Chem. A 103, 5590(1999).

  8. Jorge Garza, Rubicelia Vargas, Alberto Vela and K. D. Sen.
    Shell Structure and Confined Atoms Using the Density Functional Theory.
    J. Mol. Struct. (Theochem) 501, 183(2000).

  9. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
    Conformational Analysis of N, N, N', N'-tetramethylsuccinamide: The role of C-H...O hydrogen bond.
    J. Phys. Chem A 104, 5115(2000).

  10. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
    How Strong is the C-H...O=C Hydrogen Bond?
    J. Am. Chem. Soc. 122, 4750(2000).

  11. K. D. Sen, Jorge Garza, Rubicelia Vargas and Alberto Vela.
    Atomic Ionization Radii using Janak's Theorem.
    Chem. Phys. Lett. 325, 29(2000).

  12. Jorge Garza, Rubicelia Vargas, Jeffrey A. Nichols and David A. Dixon.
    Orbital energy analysis with respect to LDA and self-interaction corrected ex change-only potentials.
    J. Chem. Phys. 114, 639 (2001).

  13. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay
    C(sp2)-C(Aryl) Bond Rotation Barrier in N-Methylbenzamide
    J. Phys. Chem. A 105, 774 (2001).

  14. Rubicelia Vargas, Jorge Garza, Friesner, R. A., Stern, H., Benjamin P. Hay, David A. Dixon.
    Strength of the N-H..O=C and C-H..O=C Bonds in Formamide and N-Methylacetamide Dimers.
    J. Phys. Chem. A 105, 4963 (2001).

  15. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
    Conformational analysis of N-benzylformamide.
    J. of Mol. Struc. (THEOCHEM) 541, 243 (2001).

  16. Benjamin P. Hay, David A. Dixon, Rubicelia Vargas, Jorge Garza and Kenneth N. Raymond.
    Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure-Stability Relationship for Iron (III) Complexation by Tris-Catecholamide Siderophores.
    Inorganic Chemistry 40, 3922 (2001).

  17. Arup Banerjee, K. D. Sen , Jorge Garza and Rubicelia Vargas.
    Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom.
    J. Chem. Phys. 116, 4054 (2002).

  18. K. D. Sen, Jorge Garza, Rubicelia Vargas and Norberto Aquino.
    Static dipole polarizability of shell-confined hydrogen atom.
    Phys. Lett. A. 295, 299 (2002).

  19. Rubicelia Vargas, Jorge Garza, Benjamin P. Hay and David A. Dixon.
    Conformational study of the Alanine Dipeptide at the MP2 and DFT levels.
    J. Phys. Chem. A 106, 3213 (2002).

  20. Felipe Aparicio, Jorge Garza, Andrés Cedillo, Rubicelia Vargas and Marcelo Galván
    The local multiplicative potential of the self-interaction corrected approximation.
    Reviews of Modern Quantum Chemistry, pag. 755-786. Edited by K. D. Sen. World Scientific. Singapore 2002.

  21. Jorge Garza, Carl A. Fahlstrom, Rubicelia Vargas, Jeffrey A. Nichols and David A. Dixon.
    Orbitals from molecular orbital and density functional theories for ionic systems.
    Reviews of Modern Quantum Chemistry, pag. 1508-1536. Edited by K. D. Sen. World Scientific. Singapore 2002.

  22. Rubicelia Vargas, Andrés Cedillo, Jorge Garza and Marcel o Galván
    Reactivity criteria in spin-polarized density functional theory.
    Reviews of Modern Quantum Chemistry, pag. 936-965. Edited by K. D. Sen. World Scientific. Singapore 2002.

  23. Martín Gómez, Ignacio González, Felipe J. González, Rubicelia Vargas and Jorge Garza.
    The association of neutral systems linked by hydrogen bond interactions: a quantitative electrochemical approach.
    Electrochemistry Communications 5, 12-15 (2003).

  24. Jorge Garza, Rubicelia Vargas, Martín Gómez, Ignacio González, Felipe J. González.
    Theoretical and Electrochemical Study of the Quinone-Benzoic Acid adduct linked by Hydrogen Bonds.
    J. Phys. Chem. A 107, 11161-11168 (2003).

  25. Benjamin P. Hay, Maciej Gutowski, David A. Dixon, Jorge Garza, Rubicelia Vargas, and Bruce A. Moyer.
    Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion.
    J. Am. Chem. Soc. 126, 7925-7934 (2004).

  26. K. D. Sen, Jorge Garza, Rubicelia Vargas and Alberto Vela.
    Effective pressure induced electronic transition in spherically confined alkali metal atoms.
    Proc. Indian Natn. Sci. Acad. 70A, 675-681 (2004).

  27. Jorge Garza, José-Zeferino Ramírez and Rubicelia Vargas.
    The role of Hartree-Fock and Kohn-Sham orbitals in the basis set superposition error for systems linked by hydrogen bonds.
    J. Phys. Chem. A. 109, 643-651 (2005).

  28. Rubicelia Vargas, Jorge Garza, Friesner, R. A., Stern, H., Benjamin P. Hay and David A. Dixon.
    Reply to Comment on "Strength of the N-H...O=C and C-H...O=C Bonds in Formamide and N-Methylacetamide Dimers"
    J. Phys. Chem. A. 109, 6991-6992 (2005).

  29. Jorge Garza, Rubicelia Vargas, Norberto Aquino and K. D. Sen.
    DFT reactivity indices in confined many-electron atoms.
    J. Chem. Sciences. 117, 379-386 (2005).

  30. Rubicelia Vargas, Jorge Garza and Andrés Cedillo.
    A Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
    J. Phys. Chem. A 109, 8880-8892 (2005).

  31. Jorge Garza, Rubicelia Vargas, Andrés Cedillo, Marcelo Galván and Pratim Kumar Chattaraj.
    Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules.
    Theo. Chem. Accounts. 115, 257-265 (2006).

  32. Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jeffrey A. Nichols, Patricio Fuentealba and Jorge Garza.
    Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior.
    Chem. Phys.Lett. 419, 207-212 (2006).

  33. Carlos Frontana, Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas and Ignacio González.
    Substituent Effect on a Family of Quinones in Aprotic Solvents: An Experimental and Theoretical Approach.
    J. Phys. Chem. A. 110, 9411-9419 (2006).

  34. José-Zeferino Ramírez, Rubicelia Vargas, Jorge Garza and Benjamin P. Hay. Performance of the Effective Core Potentials of Ca, Hg, and Pb in Complexes with Ligands Containing N and O Donor Atoms.
    J. Chem. Theory and Comput. 2, 1510-1519 (2006).

  35. Patricia Balderas-Hernández, Rubicelia Vargas, Alberto Rojas-Hernández. Ma. Teresa Ramírez-Silva and Marcelo Galván. Dimerization of thymol blue in solution: Theoretical evidence.
    Talanta 71, 1061-1067 (2007).

  36. Alejandra M. Navarrete-López, Jorge Garza and Rubicelia Vargas. Relationship between the critical points found by the ELF and AIM approaches in adducts with hydrogen bonds.
    J. Phys. Chem. A. 111, 11147-11152 (2007).

  37. Alejandra M. Navarrete-López, Jorge Garza and Rubicelia Vargas. The Kohn-Sham kinetic energy density as indicator of the electron localization: Atomic shell structure.
    J. Chem. Phys. 128, 104110-1-104110-8 (2008).

  38. José Zeferino Ramírez, Rubicelia Vargas and Jorge Garza. The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: A BLYP, B3LYP and MP2 Study.
    J. Mex. Chem. Soc. 52, 31-35 (2008).

  39. José L. Gázquez, Jorge Garza, Rubicelia Vargas and Alberto Vela. An Exchange-Correlation Potential With Built in Discontinuity and Correct Long Range Behavior.
    CP979, Recent Developments in Physical Chemistry, 3rd Mexican Meeting on Mathematical and Experimental Physics, edited by E. Díaz-Herrera and E. Juaristi. American Institute of Physics. 11-20 (2008).

  40. Jorge Garza, Rubicelia Vargas and K. D. Sen. Electronic Structure in Confined Atoms.
    In Chemical Reactivity Theory: A Density Functional View. Edited by Pratim K. Chattaraj. CRC Press. 521-537 (2009).

  41. Rubicelia Vargas and Marcelo Galván. Spin Polarized Density Functional Theory: Chemical Reactivity.
    In Chemical Reactivity Theory: A Density Functional View. Edited by Pratim K. Chattaraj. CRC Press. 137-154 (2009).

  42. Jorge Garza and Rubicelia Vargas. Comparative study between the Hartree-Fock and Kohn-Sham models for the lowest singlet and triplet states of the confined helium atom.
    Advances in Quantum Chemistry. 57, 241-254 (2009).

  43. Doris Guerra, Rubicelia Vargas, Patricio Fuentealba and Jorge Garza. Modeling pressure effects on the electronic properties of Ca, Sr, and Ba by the confined atoms model.
    Advances in Quantum Chemistry. 58, 1-12 (2009).

  44. Ana Martínez, Rubicelia Vargas and Annia Galano. Carotenoids can act as antioxidants by oxidizing the superoxide radical anion.
    Physical Chemistry Chemical Physics. 12, 193-200 (2009).

  45. Annia Galano, Rubicelia Vargas and Ana Martínez. What is Important to Prevent Oxidative Stress? A Theoretical Study on Electron-Transfer Reactions between Carotenoids and Free Radicals.
    Journal of Physical Chemistry B. 113, 12113-12120 (2009).

  46. Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Carlos Frontana, Martín Gómez, Ignacio González and José Luis Gázquez. Simple charge transfer model for one electron oxidation and reduction process es: Describing reactive sites in benzocarbazolediones and gallates.
    Journal of Molecular Structure (TEOCHEM). 943, 59-64 (2010).

  47. José-Zeferino Ramírez, Rubicelia Vargas, Jorge Garza and José L. Gázquez. Simple charge transfer model for metallic complexes.
    J. Phys. Chem A. 114, 7945-7951 (2010).

  48. Ana Martínez, Rubicelia Vargas. Electron donor–acceptor properties of metal atoms interacting with pterins.
    New J. Chem. 34, 2988–2995 (2010).

  49. Rubicelia Vargas, Ana Martínez. Non-conventional hydrogen bonds: pterins-metal anions.
    Phys. Chem. Chem. Phys. 13, 12775–12784 (2011).

  50. Ana Martínez, Annia Galano, Rubicelia Vargas. Free Radical Scavenger Properties of Mangostin: Thermodynamics and Kinetics of HAT and RAF Mechanisms.
    J. Phys. Chem. B . 115 12591–12598 (2011).

  51. Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubicelia Vargas and Jorge Garza. Effect of a uniform electric field on atomic and molecular systems.
    In Theoretical and Computational Developments in Modern Density Functional Theory. Edited by A. K. Roy. Nova Science Publisers, 2012.

  52. Avelino Cortés-Santiago, Rubicelia Vargas y Jorge Garza. Noble gases encaged by the C60 increase their chemical reactivity.
    J. Mex. Chem. Soc. 56, 270-274 (2012).

  53. José Zeferino Ramírez, Rubicelia Vargas, Itzia I. Padilla-Mart&iac ute;nez, Anaid G. Flores-Huerta and Jorge Garza. The role of the CH/Pi weak interaction in the geometrical conformation: An aromatic acetamide derivative system as an example.
    J. Mex. Chem. Soc. 56, 275-278 (2012).

  54. Jorge Garza, Julio M. Hernández Pérez, José-Zeferino Ramírez and Rubicelia Vargas. Basis set effects on the Hartree-Fock description of confined many-electron a toms.
    Journal of Physics B: Atomic, Molecular & Optical Physics. 45, 015002-6 p ages (2012).

  55. José-Zeferino Ramírez, Rubicelia Vargas and Jorge Garza. The role of conformational changes in the signal enhancement of a selective c hemosensor of Pb2+.
    Physical Chemistry Chemical Physics. 14, 495-501 (2012).

  56. Hilda Santillán-Vargas, José-Zeferino Ramírez, Jorge Garza and Rubicelia Vargas. Density-Functional-Theory Study of alpha-Cyclodextrin inclusion complexes.
    Int. J. Quantum Chem. 112 3587-3593 (2012).

  57. Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubiceli a Vargas and Jorge Garza. Electrostatic potential effects of beta-cyclodextrin on optical properties of the 4-dimethyl-aminobenzonitrile.
    Int. J. Quantum Chem. 112 3552-3557 (2012).

  58. Javier Carmona-Espíndola, Isaís Alcalde-Segundo, Rubicelia Vargas and Jorge Garza. Many-Body Perturbation Theory to Second Order Applied on Confined Helium Like Atoms.
    In COMPUTATIONAL AND EXPERIMENTAL CHEMISTRY: Developments and applications. CRC Press, New Jersey, 2013.

  59. Erwin García-Hernández, Cecilia Díaz-García, Rubicelia Vargas and Jorge Garza. Four-index integral transformation in many-body perturbation theory and electron propagator to second order on GPUs for confined atoms.
    AIP Conf. Proc. 1558 1528-1531 (2013). DOI:10.1063/1.4825814

  60. Analilia Sánchez, Roberto C. Guillén-Villara, Rodrigo Sánchez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Electrochemical Oxidation of Symmetrical Amides of Ferulic Acid in Aprotic Medium
    Electrochimica Acta 133 546-554 (2014). DOI:10.1016/j.electacta.2014.04.082

  61. Jorge Garza and Rubicelia Vargas. Density Functional Theory Applied on Confined Many-Electron Atoms
    In Electronic Structure of Quantum Confined Atoms and Molecules (ISBN 978-3-319-09982-8). Springer, Cham, 2014.

  62. Erwin García-Hernández, Cecilia Díaz-García, Rubicelia Vargas and Jorge Garza. Implementation of the electron propagator to second order on GPUs to estimate the ionization potentials of confined atoms
    J. Phys. B: At. Mol. Opt. Phys. 47 185007 (7pp) (2014). DOI:10.1088/0953-4075/47/18/185007

  63. Raymundo Hernández-Esparza, Sol-Milena Mejía-Chica, Andy D. Zapata-Escobar, Alfredo Guevara-García, Apolinar Martínez-Melchor, Julio-M. Hernández-Pérez, Rubicelia Vargas, and Jorge Garza. Grid-Based Algorithm to Search Critical Points, in the Electron Density, Accelerated by Graphics Processing Units
    J. Comput. Chem. 35 2272-2278 (2014). DOI: 10.1002/jcc.23752

  64. Roberto C. Guillén-Villara, Yamileth Vargas-Álvarez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Study of the oxidation mechanisms associated to new dimeric and trimeric esters of ferulic acid
    Journal of Electroanalytical Chemistry. 740 95-104 (2015).DOI:10.1016/j.jelechem.2015.01.003

  65. Avelino Cortés-Santiago, Álvaro Vázquez-Mayagoitia, Jorge M.-del Campo, Luis A. Soriano-Agueda, Rubicelia Vargas, Jorge Garza. Theoretical analysis of the S-P bond in a family of compounds that involve a P2S2 ring : role of the PBE0-1/5 exchange-correlation functional
    Computational and Theoretical Chemistry. 1062 36-43 (2015). http://dx.doi.org/10.1016/j.comptc.2015.03.014

  66. Mariano Rodriguez-Bautista, Cecilia Díaz-García, Alejandra M. Navarrete-López, Rubicelia Vargas, and Jorge Garza. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.
    The Journal of Chemical Physics. 143 034103 (2015). http://dx.doi.org/10.1063/1.4926657

  67. Toby D. Young, Rubicelia Vargas and Jorge Garza. A Hartree-Fock study of the confined helium atom: Local and global basis set approaches.
    Physics Letters A. 380 712-717 (2016) http://dx.doi.org/10.1016/j.physleta.2015.11.021

  68. Luis A. Soriano-Agueda, Cristina Ortega-Moo, José Antonio Guevara-García, Jorge Garza and Rubicelia Vargas. Formation of reactive oxygen species by Vanadium complexes.
    Computational and Theoretical Chemistry. 1077 99-105 (2016) http://dx.doi.org/10.1016/j.comptc.2015.11.002

  69. Cristina Ortega-Moo, Jorge Garza and Rubicelia Vargas. The substituent effect on the antioxidant capacity of catechols and resorcinols
    Theor. Chem. Acc. 135 177 (2016) DOI: 10.1007/s00214-016-1932-7

  70. Michael-Adán Martínez-Sánchez, Mariano Rodriguez-Bautista, Rubicelia Vargas and Jorge Garza. Solution of the Kohn-Sham equations for many-electron atoms confined by penetrable walls.
    Theor. Chem. Acc. 135 207 (2016) DOI: 10.1007/s00214-016-1968-8.

  71. Juan-Ramón Salazar-Cano, Alfredo Guevara-García, Rubicelia Vargas, Albeiro Restrepo, and Jorge Garza. Hydrogen bonds in methane-water clusters.
    Phys. Chem. Chem. Phys. 18 23508-23515 (2016) DOI: 10.1039/C6CP04086A

  72. Erwin García-Hernández, Roberto Flores-Moreno, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, and Jorge Garza. Initial stage of the degradation of three common neonicotinoids: Theoretical prediction of charge transfer sites.
    New Journal of Chemistry. 41, 965-974 (2017). DOI: 10.1039/C6NJ02655A

  73. Avelino Cortés-Santiago, Alejandra M. Navarrete-López, Rubicelia Vargas and Jorge Garza. Dissociation energy for the P2S2 ring in a family of thionation reagents and the corresponding chemical reactivity of separated species: A density-functional-theory analysis.
    Journal of Physical Organic Chemistry. 30, e3624 (2017). DOI: 10.1002/poc.3624

  74. Luis Ignacio Perea-Ramírez, Rubicelia Vargas, Zaira Domínguez, Magali Salas-Reyes, Myrna H. Matus and Marcelo Galván. Theoretical study of the adsorption of substituted guaiacol and catechol radicals on a graphite surface.
    Electrochimica Acta. 242, 66-72 (2017). DOI: 10.1016/j.electacta.2017.04.146

  75. Cristina Ortega-Moo, Rocio Durán, Bárbara Herrera, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé and Rubicelia Vargas. Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.
    Phys. Chem. Chem. Phys. 19, 14512-14519 (2017) DOI: 10.1039/c7cp01304c

  76. Ana Martínez, Rubicelia Vargas and Annia Galano. How to identify promising metal scavengers? D-penicillamine with copper as a study case.
    Int. J. Quantum Chem. e25457 (2017) DOI: 10.1002/qua.25457

  77. Michael-Adán Martínez-Sánchez, Norberto Aquino, Rubicelia Vargas, Jorge Garza. Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements.
    Chemical Physics Letters. 690, 14-19 (2017). DOI: 10.1016/j.cplett.2017.10.035

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Publicaciones en docencia

  1. Rubicelia Vargas, E. Adriana Urby, Carmen Nila, Eduardo González y Miguel A. Morales.
    Problemario de Química I.
    Universidad Autónoma Metropolitana Iztapalapa, México D. F., Segunda Edición, 1993. ISBN: 970-620-059-2

  2. Rubicelia Vargas, Ana Martínez y Jorge Garza.
    Problemas de Fisicoquímica I para las Ciencias Biológicas y de la Salud.
    Universidad Autónoma Metropolitana Iztapalapa, México D. F., Primera Edición, 1995. ISBN: 970-620-593-4

  3. Ana Martínez Vázquez y Rubicelia Vargas Fosada.
    Química en Acción 2 (Secundaria).
    Santillana, México D. F., 2001. ISBN: 979-642-727-9

  4. Ana Martínez Vázquez y Rubicelia Vargas.
    Química 2 (Secundaria).
    Santillana, México D. F., 2003. ISBN: 970-29-0654-7

  5. Mauricio Castro y Rubicelia Vargas.
    Química 3 (Secundaria).
    Santillana, México D. F., 2003. ISBN: 970-29-0736-5

  6. Ana Martínez-Vázquez y Rubicelia Vargas-Fosada.
    Una Fiesta Infantil.
    Educación Química, 7, No.2, 83(1996).

  7. Ana Martínez-Vázquez y Rubicelia Vargas-Fosada.
    Las cabras locas, la UAM, el café y las vacas muertas.
    Educación Química, 8, No.2, 97(1997).

  8. Rubicelia Vargas-Fosada y Ana Martínez-Vázquez.
    El café y las vacas muertas.
    Educación Química, 9, No.1, 20(1998).

  9. Ana Martínez-Vázquez y Rubicelia Vargas-Fosada.
    Si las vacas se mueren ¿Qué podemos hacer?
    Educación Química, 11, No.3, 355(2000).

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Material de Apoyo


Líneas de Investigación

    • Descripción de sistemas enlazados por puentes de hidrógeno usando la Teoría de Funcionales de la Densidad.

    • Diseño de ligantes de metales.

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Colaboraciones

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