Lista completa de publicaciones

  1. F. Adasme-Carreño, C. Muñoz-Gutiérrez, M. Bedolla, J. Ireta.
    From Infinite Helices to β Sheets: Structural Insights from Electronic Structure Calculations.
    J. Chem. Theory Comput. 21, 11783-11795 (2025).

  2. B. Gutiérrez and J. Ireta.
    On the quest for understanding hydrogen bonding effects and its nature.
    J. Mex. Chem. Soc. 69, 344-354 (2025).

  3. J. Carmona-Espíndola, A. Flores, J. Ireta and J. L. Gázquez.
    Charge-transfer through the dipole moment.
    J. Chem. Phys. 161, 234109 (2024).

  4. J. Bautista-Renedo and J. Ireta.
    Spurious proton transfer in hydrogen bonded dimers.
    Phys. Chem. Chem. Phys. 26, 21468-21475 (2024).

  5. G. Castro, J. Cruz-Borbolla, M. Galván, A. Guevara-García, J. Ireta, M. H. Matus, A. Meneses-Viveros, L. I. Perea-Ramírez and M. Pescador-Rojas.
    Hydrodesulfurization of dibenzothiophene: a machine learning approach.
    ChemistryOpen e202400062 (2024).

  6. F. Adasme-Carreño, A. Ochoa-Calle, M. Galván and J. Ireta.
    Conformational preferences of dipeptide zwitterions in aqueous solvent.
    Phys. Chem. Chem. Phys. 26, 8210-8218 (2024).

  7. C. Muñoz-Gutiérrez, F. Adasme-Carreño, J. Alzate-Morales and J. Ireta.
    Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils.
    Phys. Chem. Chem. Phys. 25, 23885-23893 (2023).

  8. G. Castro, J. S. Valente, M. Galván and J. Ireta.
    Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols.
    Phys. Chem. Chem. Phys. 24, 23507-23516 (2022).

  9. J. M. del Campo and J. Ireta.
    Understanding the unusual stiffness of hydrophobic dipeptide crystals.
    Phys. Chem. Chem. Phys. 23, 11931-11936 (2021).

  10. F. Adasme-Carreño, J. Caballero and J. Ireta.
    PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations.
    J. Chem. Inf. Model. 61, 1789-1800 (2021).

  11. C. Cuautli, J. S. Valente, J. C. Conesa, M. V. Ganduglia-Pirovano and J. Ireta.
    Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols.
    J. Phys. Chem. C 123, 8777-8784 (2019).

  12. J. M. Bautista-Renedo, H. Reyes-Pérez, E. Cuevas-Yáñez, C. Barrera-Díaz, N. González-Rivas and J. Ireta.
    Hydrogen bonding capabilities of group 14 homolegues of HCN and HNC.
    RSC Adv. 9, 5937-5941 (2019).

  13. N. E. González-Díaz, R. López-Rendón and J. Ireta.
    Insight into the dipeptide self-assembly process using density functional theory.
    J. Phys. Chem. C 123, 2526-2532 (2019).

  14. G. Nieto-Malagón, C. Cuautli and J. Ireta.
    Interlaminar anionic transport in layered double hydroxides: estimation of diffusion coefficients.
    J. Phys. Chem. C 122, 171-176 (2018).

  15. F. Adasme-Carreño, J. Alzate-Morales and J. Ireta.
    Modeling cooperative effects in halogen-bonded infinite linear chains.
    Phys. Chem. Chem. Phys. 19, 18539-18538 (2017).

  16. J. Nochebuena, C. Cuautli and J. Ireta.
    Origin of cooperativity in hydrogen bonding.
    Phys. Chem. Chem. Phys. 19, 15256-15263 (2017).

  17. J. Ireta.
    Polyalanine alpha-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory.
    Theor. Chem. Acc. 135, 220 (2016).

  18. J. Nochebuena, A. Ramírez and J. Ireta.
    On the van der Waals interactions and stability of polypeptide chains in helical conformations.
    Int. J. Quantum Chem. 115, 1613 (2015).

  19. J. Nochebuena and J. Ireta.
    On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides.
    J. Chem. Phys. 143, 135103 (2015).

  20. C. Cuautli and J. Ireta.
    Theoretical investigations on the layer-anion interaction in Mg-Al layered double hydroxides: Influence of the anion nature and layer composition.
    J. Phys. Chem. 142, 094704 (2015).

  21. A. Guevara-García, J. Ireta and M. Galván.
    Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions.
    J. Phys. Chem. 142, 014504 (2015).

  22. J. Ireta.
    Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation.
    Int. J. Quantum Chem. 112, 3612 (2012).

  23. F. Aparicio, N. González-Rivas, J. Ireta, A. Rojo, L. I. Escobar, A. Cedillo and M. Galván.
    Soft-soft interactions in the protein-protein recognition process: the K+ channel–charybdotoxin case.
    Int. J. Quantum Chem. 112, 3618 (2012).

  24. J. Ireta.
    Microsolvation effect on the twist of β-sheets.
    J. Chem. Theory Comput. 7, 2630 (2011).

  25. L. Ismer, J. Ireta and J. Neugebauer.
    A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix.
    J. Chem. Phys. 135, 084122 (2011).

  26. A. Tkatchenko, M. Rossi, V. Blum, J. Ireta and M. Scheffler.
    Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions.
    Phys. Rev. Lett. 106, 118102 (2011).

  27. J. Ireta and M. Scheffler.
    Density functional theory study of the conformational space of an infinitely long polypeptide chain.
    J. Chem. Phys. 131, 085104 (2009).

  28. E. Penev, J. Ireta and J.-E. Shea.
    Energetics of infinite homopolypeptide chains: a new look at commonly used force fields.
    J. Phys. Chem. B 112, 6872-6877 (2008).

  29. L. Ismer, J. Ireta and J. Neugebauer.
    First principles free energy analysis of helix stability: The origin of the low entropy in π-helices.
    J. Phys. Chem. B 112, 4109-4112 (2008).

  30. I. De Gortari, M. Galván, J. Ireta, M. Segall, C. J. Pickard and M. Payne.
    Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms.
    J. Phys. Chem. A 111, 13099-13105 (2007).

  31. J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván.
    Structural transitions in the polyalanine alpha-helix under uniaxial strain.
    J. Am. Chem. Soc. 49, 17241-17244 (2005).

  32. L. Ismer, J. Ireta, S. Boeck and J. Neugebauer.
    Phonon spectra and thermodynamic properties of the infinite polyalanine α-helix: A density-functional-theory-based harmonic vibrational analysis.
    Phys. Rev. E 71, 031911 (2005).

  33. J. Ireta, J. Neugebauer and M. Scheffler.
    On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality.
    J. Phys. Chem. A 108, 5692-5698 (2004).

  34. J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, M. Galván.
    Density-functional theory study of the co-operativity of hydrogen bonds in finite and infinite α-helices, in additions and corrections. J. Phys. Chem. B 107, 9616 (2003).

  35. J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván.
    Density-functional theory study of the co-operativity of hydrogen bonds in finite and infinite α-helices.
    J. Phys. Chem. B 107, 1432-1437 (2003).

  36. F. Aparicio, J. Ireta, A. Rojo, L. Escobar, A. Cedillo and M. Galván.
    On the existence of electronic states confined by charge groups in proteins.
    J. Phys. Chem. B 107, 1692-1697 (2003).

  37. J. Ireta, F. Aparicio, M. Viniegra and M. Galván.
    The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface.
    J. Phys. Chem. B 107, 811-818 (2003).

  38. J. Ireta, M. Galván, K. Cho and J. D. Joannopoulos.
    Local reactivity of charybdotoxin, a K+ channel blocker.
    J. Am. Chem. Soc. 120, 9771-9778 (1998).

  39. J. Ireta and M. Galván.
    Plane waves basis sets in the description of diatomic anions and valence charge density.
    J. Chem. Phys. 105, 8231-8236 (1996).

  40. G. Mendoza-Díaz and J. Ireta-Moreno.
    Synthesis and characterization of zinc mixed complexes with nalidixate anion and (N–N) donors.
    J. Inorg. Biochem. 54, 235-246 (1994).