Margarita Bernal UruchurtuMargarita Isabel Bernal Uruchurtu

Profesor-Titular B
Doctorado en Fisicoquímica, Universidad Nacional Autónoma de México (1998)
SNI: Nivel II
Líneas de Investigación: Estudio teórico de interacciones no covalentes y sus efectos en reactividad y propiedades espectroscópicas.
Teléfono: +52 777 329 79 97 Ext.6003




18. Alfaro-Fuentes, I.; López-Sandoval, H.; Mijangos, E.; Duarte-Hernández, A. M.; Rodriguez-López, G.; Bernal-Uruchurtu, M. I.; Contreras, R.; Flores-Parra, A.; Barba-Behrens, N. Metal Coordination Compounds Derived from Tinidazole and Transition Metals. Halogen and Oxygen Lone Pair···π Interactions. Polyhedron 2014, 67, 373–380 DOI: 10.1016/j.poly.2013.09.030


17. Santoyo-Flores, J. J.; Cedillo, A.; Bernal-Uruchurtu, M. I. Br2 Dissociation in Water Clusters: The Catalytic Role of Water. Theor. Chem. Acc. 2013, 132 (1) DOI: 10.1007/s00214-012-1313-9.


16. Franklin-Mergarejo, R.; Rubayo-Soneira, J.; Halberstadt, N.; Ayed, T.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.; Janda, K. C. Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study. J. Phys. Chem. A 2011, 115 (23), 5983–5991. DOI:10.1021/jp110389z.


15. Arillo Flores, O. I.; Bernal-Uruchurtu, M. I. Charge Separation Process in Water Clusters Containing HCl. Molecular Dynamics Study Using Semiempirical Hamiltonians. J. Phys. Chem. A 2010, 114 (34), 8975–8983 DOI: 10.1021/jp101803r.


14. Bernal-Uruchurtu§, M. I.; Kerenskaya, G.; Janda, K. C. Structure, Spectroscopy and Dynamics of Halogen Molecules Interacting with Water. Int. Rev. Phys. Chem. 2009, 28 (2), 223–265 DOI: 10.1080/01442350903017302.

13. Franklin-Mergarejo, R.; Rubayo-Soneira, J.; Halberstadt, N.; Ayed, T.; Bernal Uruchurtu, M. I.; Hernández-Lamoneda, R.; Janda, K. C. An Ab Initio Calculation of the Valence Excitation Spectrum of H2O··· Cl2: Comparison to Condensed Phase Spectra†. J. Phys. Chem. A 2009, 113 (26), 7563–7569. DOI:10.1021/jp901488x.

12. Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.; Janda, K. C. On the Unusual Properties of Halogen Bonds: A Detailed Ab Initio Study of X2−(H2O) 1− 5 Clusters (X= Cl and Br). J. Phys. Chem. A 2009, 113 (19), 5496–5505. DOI:10.1021/jp900490p.


11. Bernal-Uruchurtu, M. I.; Metta-Magaña, A. J.; Guerrero-Álvarez, J. A.; Reyes-Martínez, R.; Tlahuext, H. Theoretical Study of the Experimental Coordination Behavior of N-(2-Aminophenyl)-D-Glycero-D-Gulo-Heptonamide to Hg (II) Ion. Carbohydr. Res. 2008, 343 (16), 2804–2812. DOI:10.1016/j.carres.2008.08.019

10. Hernández-Lamoneda, R.; Uc Rosas, V. H.; Bernal Uruchurtu, M. I.; Halberstadt, N.; Janda, K. C. Two-Dimensional H2O-Cl2 and H2O-Br2 Potential Surfaces: An Ab Initio Study of Ground and Valence Excited Electronic States. J. Phys. Chem. A 2008, 112 (1), 89–96. DOI:10.1021/jp077074i.


9. Arillo-Flores, O. I.; Ruiz-López, M. F.; Bernal-Uruchurtu, M. I. Can Semi-Empirical Models Describe HCl Dissociation in Water? Theor. Chem. Acc. 2007, 118 (2), 425–435 DOI: 10.1007/s00214-007-0280-z.


8. Monard, G.; Bernal-Uruchurtu, M. I.; van der Vaart, A.; Merz, K. M.; Ruiz-López, M. F. Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach. J. Phys. Chem. A 2005, 109 (15), 3425–3432 DOI: 10.1021/jp0459099.


7. Harb, W.; Bernal-Uruchurtu, M. I.; Ruiz-López, M. F. An Improved Semiempirical Method for Hydrated Systems. Theor. Chem. Acc. 2004, 112 (4) DOI: 10.1007/s00214-004-0576-1.


6. Bernal-Uruchurtu, M. I.; Martins-Costa, M. T. C.; Millot, C.; Ruiz-López, M. F. Improving Description of Hydrogen Bonds at the Semiempirical Level: Water–water Interactions as Test Case. J. Comput. Chem. 2000, 21 (7), 572–581. DOI:10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X.

5. Bernal-Uruchurtu, M. I.; Ruiz-López, M. F. Basic Ideas for the Correction of Semiempirical Methods Describing H-Bonded Systems. Chem. Phys. Lett. 2000, 330 (1), 118–124. DOI: 10.1016/S0009-2614(00)01062-9.

4. Saint-Martin, H.; Hernández-Cobos, J.; Bernal-Uruchurtu, M. I.; Ortega-Blake, I.; Berendsen, H. J. C. A Mobile Charge Densities in Harmonic Oscillators (MCDHO) Molecular Model for Numerical Simulations: The Water–water Interaction. J. Chem. Phys. 2000, 113 (24), 10899–10912.


3. Bernal-Uruchurtu, M. I.; Ortega-Blake, I. On the Molecular Basis of Water Hydrolysis. A Detailed Ab Initio Study. J. Phys. Chem. A 1999, 103 (7), 884–892 DOI: 10.1021/jp982573s.


2. Bernal-Uruchurtu, M. I.; Hernandez-Cobos, J.; Ortega-Blake, I. Comment on “Examining the Influence of the [Zn (H2O) 6] 2+ Geometry Change on the Monte Carlo Simulations of Zn2+ in water”[J. Chem. Phys. 105, 5968 (1996)]. J. Chem. Phys. 1998, 108 (4), 1750–1751.


1. Bernal-Uruchurtu, M. I.; Ortega-Blake, I. A Refined Monte Carlo Study of Mg2+ and Ca2+ Hydration. J. Chem. Phys. 1995, 103 (4), 1588–1598. DOI: 10.1063/1.469781.