| On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality J Ireta, J Neugebauer, M Scheffler The Journal of Physical Chemistry A 108 (26), 5692-5698, 2004 | 448 | 2004 |
| Unraveling the stability of polypeptide helices: critical role of van der Waals interactions A Tkatchenko, M Rossi, V Blum, J Ireta, M Scheffler Physical review letters 106 (11), 118102, 2011 | 129 | 2011 |
| Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices J Ireta, J Neugebauer, M Scheffler, A Rojo, M Galvan The Journal of Physical Chemistry B 107 (6), 1432-1437, 2003 | 129 | 2003 |
| Origin of cooperativity in hydrogen bonding J Nochebuena, C Cuautli, J Ireta Physical Chemistry Chemical Physics 19 (23), 15256-15263, 2017 | 53 | 2017 |
| Structural transitions in the polyalanine α-helix under uniaxial strain J Ireta, J Neugebauer, M Scheffler, A Rojo, M Galván Journal of the American Chemical Society 127 (49), 17241-17244, 2005 | 32 | 2005 |
| Energetics of infinite homopolypeptide chains: A new look at commonly used force fields E Penev, J Ireta, JE Shea The Journal of Physical Chemistry B 112 (22), 6872-6877, 2008 | 29 | 2008 |
| Local reactivity of charybdotoxin, a K+ channel blocker J Ireta, M Galván, K Cho, JD Joannopoulos Journal of the American Chemical Society 120 (38), 9771-9778, 1998 | 28 | 1998 |
| Synthesis and characterization of zinc mixed complexes with nalidixate anion and (NN) donors G Mendoza-Diaz, J Ireta-Moreno Journal of inorganic biochemistry 54 (4), 235-246, 1994 | 24 | 1994 |
| Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis L Ismer, J Ireta, S Boeck, J Neugebauer Physical Review E 71 (3), 031911, 2005 | 22 | 2005 |
| First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices L Ismer, J Ireta, J Neugebauer The Journal of Physical Chemistry B 112 (13), 4109-4112, 2008 | 21 | 2008 |
| Density functional theory study of the conformational space of an infinitely long polypeptide chain J Ireta, M Scheffler The Journal of chemical physics 131 (8), 2009 | 20 | 2009 |
| Microsolvation Effect on the Twist of β-sheets J Ireta Journal of Chemical Theory and Computation 7 (8), 2630-2637, 2011 | 19 | 2011 |
| On the existence of electronic states confined by charged groups in proteins F Aparicio, J Ireta, A Rojo, L Escobar, A Cedillo, M Galvan The Journal of Physical Chemistry B 107 (7), 1692-1697, 2003 | 19 | 2003 |
| Theoretical study of the catalytic performance of activated layered double hydroxides in the cyanoethylation of alcohols C Cuautli, JS Valente, JC Conesa, MV Ganduglia-Pirovano, J Ireta The Journal of Physical Chemistry C 123 (14), 8777-8784, 2019 | 14 | 2019 |
| On the van der W aals interactions and the stability of polypeptide chains in helical conformations J Nochebuena, A Ramirez, J Ireta International Journal of Quantum Chemistry 115 (22), 1613-1620, 2015 | 14 | 2015 |
| Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation J Ireta International Journal of Quantum Chemistry 112 (22), 3612-3617, 2012 | 13 | 2012 |
| The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface J Ireta, F Aparicio, M Viniegra, M Galván The Journal of Physical Chemistry B 107 (3), 811-818, 2003 | 13 | 2003 |
| On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides J Nochebuena, J Ireta The Journal of Chemical Physics 143 (13), 2015 | 10 | 2015 |
| Plane waves basis sets in the description of diatomic anions and valence charge density J Ireta, M Galván The Journal of chemical physics 105 (18), 8231-8236, 1996 | 10 | 1996 |
| Insight into the dipeptide self-assembly process using density functional theory NE González-Díaz, R López-Rendón, J Ireta The Journal of Physical Chemistry C 123 (4), 2526-2532, 2019 | 9 | 2019 |
