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




35. Alcaraz-Torres, A.; Gamboa-Suárez, A.; Bernal-Uruchurtu, M. I. Is Br 2 Hydration Hydrophobic? J. Chem. Phys. 2017, 146 (8), 84501 DOI: 10.1063/1.4975688


34. I. Bernal-Uruchurtu, 2016, “Fuerzas pequeñas tras las propiedades de las fases condensadas”, en J. Récamier y R. Jáuregui (ed) Memorias de la XXIII Escuela de Verano en Física, UNAM.


33. Batista-Romero, F. A.; Pajón-Suárez, P.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Performance of Local Correlation Methods for Halogen Bonding: The Case of Br2–(H2O)n,n = 4,5 Clusters and Br2@51262 Clathrate Cage. J. Chem. Phys. 2015, 143 (9), 94305 DOI: 10.1063/1.4929908

32. Hormain, L.; Monnerville, M.; Toubin, C.; Duflot, D.; Pouilly, B.; Briquez, S.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Ground State Analytical Ab Initio Intermolecular Potential for the Cl(2)-Water System. J. Chem. Phys. 2015, 142 (14), 144310 DOI: 10.1063/1.4917028

31. Roncero, O.; Aguado, A.; Batista-Romero, F. A.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Density-Difference-Driven Optimized Embedding Potential Method to Study the Spectroscopy of Br2 in Water Clusters. J. Chem. Theory Comput. 2015, 11 (3), 1155–1164 DOI: 10.1021/ct501140p

30. Bernal-Uruchurtu, M. I.; Janda, K. C.; Hernández-Lamoneda, R. Motion of Br2 Molecules in Clathrate Cages. A Computational Study of the Dynamic Effects on Its Spectroscopic Behavior. J. Phys. Chem. A 2015, 119 (3), 452–459 DOI: 10.1021/jp5082092

29. Bernal-Uruchurtu, M. I.; Torres, A. A.; Romero, F. A. B.; Hernández-Lamoneda, R. Towards an Accurate Model for Halogens in Aqueous Solutions. In Quantum Modeling of Complex Molecular Systems; Springer International Publishing, 2015; pp 253–274.


28. Xavier, G. D.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Communication: Ab Initio Study of O4H+: A Tracer Molecule in the Interstellar Medium? J. Chem. Phys. 2014, 141 (8) DOI: 10.1063/1.4894068 DOI: 10.1063/1.4895722

27. San-Fabián, E.; Ingrosso, F.; Lambert, A.; Bernal-Uruchurtu, M. I.; Ruiz-López, M. F. Theoretical Insights on Electron Donor-Acceptor Interactions Involving Carbon Dioxide. Chem. Phys. Lett. 2014, 601, 98–102 DOI: 10.1016/j.cplett.2014.03.084

26. 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


25. 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


24. Navarrete-Vázquez, Gabriel, Alfredo Alaniz-Palacios, Margarita Tlahuextl, Margarita Bernal-Uruchurtu, and Hugo Tlahuext. 2012. ‘Intramolecular hypervalent CO…S interactions in a series of 1,3-benzothiazole derivatives’, CrystEngComm, 14: 1256. DOI: 10.1039/C1CE06106B


23. 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


22. 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


21. 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

20. 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

19. 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

18. Rosete-Luna, S.; Medrano, F.; Bernal-Uruchurtu, M. I.; Godoy-Alcántar, C. Crown Ether Ditopic Receptors for Ammonium Salts with High Affinity for Amino Acid Ester Salts. J. Mex. Chem. Soc. 2009, 53 (4), 209–219.Online

17. Rodríguez-Cuamatzi, Patricia, Rolando Luna-García, Aaron Torres-Huerta, Margarita I. Bernal-Uruchurtu, Victor Barba, and Herbert Höpfl. 2009. ‘On the Organizing Role of Water Molecules in the Assembly of Boronic Acids and 4,4′-Bipyridine: 1D, 2D and 3D Hydrogen-Bonded Architectures Containing Cyclophane-Type Motifs’, Crystal Growth & Design, 9: 1575-83. DOI: 10.1021/cg8012238


16. 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

15. 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


14. Bernal Uruchurtu, M. I., and M. F. Ruiz-López. 2007. ‘Eigen and Zundel ions in aqueous environements. A theoretical study using semi-empirical force fields.’ in R Hernández-Lamoneda (ed.), Beyond Standard Quantum Chemistry: Applications from Gas to Condensded Phases (Transworld Research Network: Kerala, india).

13. Rodríguez-Cuamatzi, P.; Arillo-Flores, O. I.; Bernal-Uruchurtu, M. I.; Höpfl, H. Experimental and Theoretical Analysis of the Hydrogen-Bonding Motifs Formed Between the Carboxyl and the Carboxylate Group: Towards a Systematic Classification of Their Supramolecular Motifs. Supramol. Chem. 2007, 19 (8), 559–578 DOI: 10.1080/10610270701474439

12. 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


11. 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

10. Rodríguez-Cuamatzi, P.; Arillo-Flores, O. I.; Bernal-Uruchurtu, M. I.; Höpfl, H. Theoretical and Experimental Evaluation of Homo- and Heterodimeric Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and Carboxylate Anions: Application for the Generation of Highly Stable Hydrogen-Bonded Supramolecular Systems. Cryst. Growth Des. 2005, 5 (1), 167–175 DOI: 10.1021/cg0498453


9. 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


8. 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

7. 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

6. 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. DOI:10.1063/1.1324711


5. 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


4. 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. DOI:10.1063/1.475354


3. 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. The Journal of Chemical Physics 103, 1588 (1995) DOI: 10.1063/1.469781


2. Fernández-G., J. N.; Enríquez, R. G.; Tobón-Cervantes, A.; Bernal-Uruchurtu, M. I.; Villena-I, R.; Reynolds, W. F.; Yang, J.-P. The Crystal and Molecular Structures of N , N ′-di(2-Acetylcyclohexenyl)ethylenediamine and Its copper(II) Complex. Can. J. Chem. 1993, 71 (3), 358–363 DOI: 10.1139/v93-053


1. Tobon-Cervantes, A.; Toscana, R. A.; Rosales, M. J.; Fernandez-G., J. M.; Bernal-Uruchurtu, M. I. Structure of bis(2-acetylcyclohexanonato)copper(II). Acta Crystallogr. Sect. C Cryst. Struct. Commun. 1988, 44 (4), 621–623 DOI: 10.1107/S0108270187012216