PUBLICACIONES EN LIBROS (CAPÍTULOS)

1. 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. 

ARTÍCULOS EN REVISTAS INDEXADAS

2023

35. Rodriguez-Uribe, N. A., Contreras-Martínez, R., Jaime-Adán, E., García-Betancourt, M. L., Bernal-Uruchurtu, M. I., & Godoy-Alcantar, C.* (2023). Double Hook Perylene Diimide as a New Receptor for PAHs: An Experimental and Theoretical Study. ChemPhysChem. DOI: 10.1002/cphc.202300071

2022

34. Morera‐Boado, C., & Bernal‐Uruchurtu, M. I.* (2022). Interaction energy of Cl 2 and Br 2 with H 2 O : Exchange, dispersion and density the crucial ingredients. Journal of Computational Chemistry. DOI: 10.1002/jcc.27066

34. Morera‐Boado, C., & Bernal‐Uruchurtu, M. I.* (2022). Interaction energy of Cl 2 and Br 2 with H 2 O : Exchange, dispersion and density the crucial ingredients. Journal of Computational Chemistry. DOI: 10.1002/jcc.27066

2020

33. Bernal-Uruchurtu, M. I.*; Hernández-Lamoneda, R.* From Gas Phase to Condensed Phases: The Mutable Behavior of the Br2-Water Interaction. In Intra- and Intermolecular Interactions Between Non-covalently Bonded Species; Elsevier, 2021; pp 235–265. DOI: 10.1016/B978-0-12-817586-6.00007-4

32. Morera-Boado, C.; Gamboa-Suárez, A.; Bernal-Uruchurtu, M. I*.; Hernandez-Lamoneda, R.* Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T , P , and H Clathrate Cages. J. Phys. Chem. A 2020, acs.jpca.0c05360 DOI: 10.1021/acs.jpca.0c05360

2017

31. 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

2015

30. 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

29. 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

28. 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

27. 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

2014

26. 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

25. 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

24. 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

2013

23. 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

2011

22. 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

2010

21. 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

2009

20. 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

19. 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

18. 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

17. 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

16. Rodríguez-Cuamatzi, P.; Luna-garcía, R.; Torres-huerta, A.; Bernal-Uruchurtu, M. I.; Barba, V.; Höpfl, H.* On the Organizing Role of Water Molecules in the Assembly of Motifs & DESIGN 2009. Cryst. Growth Des. 2009, 9 (3), 1575–1583. DOI: 10.1021/cg8012238

2008

15. 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

14. 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

2007

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 

2005

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

2004

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

2000

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

1999

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

1998

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

1995

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. DOI: 10.1063/1.469781

1993

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

1988

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

• Estudio de interfase sólido - líquido

1. Gilberto López Ruiz
2. López Ruiz Gilberto Ruben Alejandro
3.  Jaime Adán Everardo