Publications of Joel Ireta

Ireta, J.; Scheffler, M.: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), pp. 085104-1 - 085104-5 (2009)

Ismer, L.; Ireta, J.; Neugebauer, J.: First-principles free-energy analysis of helix stability: The origin of the low entropy in π-helices. Journal of Physical Chemistry B 112 (13), pp. 4109 - 4112 (2008)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M.: Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), pp. 17241 - 17244 (2005)

Ismer, L.; Ireta, J.; Boeck, S.; Neugebauer, J.: Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis. Physical Review E 71, pp. 031911-1 - 031911-5 (2005)

Ireta, J.; Neugebauer, J.; Scheffler, M.: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), pp. 5692 - 5698 (2004)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M.: Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), pp. 1432 - 1437 (2003)