Publications of Joel Ireta
All genres
Journal Article (6)
2009
Journal Article
J. Ireta and M. Scheffler: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), 085104–1-085104–5 (2009).
2008
2005
Journal Article
J. Ireta, J. Neugebauer, M. Scheffler, and : Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), 17241–17244 (2005).
Journal Article
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. Physical Review E 71, 031911–1-031911–5 (2005).
2004
Journal Article
J. Ireta, J. Neugebauer and M. Scheffler: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), 5692–5698 (2004).
2003
Journal Article
J. Ireta, J. Neugebauer, M. Scheffler, and : Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), 1432–1437 (2003).