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Entries: 1-6  
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Density functional theory study of the conformational space of an infinitely long polypeptide chain
Authors: Ireta, Joel; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2009-08-28
Title of Journal: Journal of Chemical Physics
Volume: 131
Issue / Number: 8
Start Page: 085104-1
End Page: 085104-5
Document Type: Article
ID: 434175.0
First-principles free-energy analysis of helix stability: The origin of the low entropy in π-helices
Authors: Ismer, Lars; Ireta, Joel; Neugebauer, Jörg
Date of Publication (YYYY-MM-DD): 2008-03-08
Title of Journal: Journal of Physical Chemistry B
Volume: 112
Start Page: 4109
End Page: 4112
Document Type: Article
ID: 362104.0
Structural transitions in the polyalanine α-Helix under uniaxial strain
Authors: Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias; Rojo, Arturo; Galván, Marcelo
Date of Publication (YYYY-MM-DD): 2005-11-16
Title of Journal: Journal of the American Chemical Society
Volume: 127
Issue / Number: 49
Start Page: 17241
End Page: 17244
Document Type: Article
ID: 241308.0
Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis
Authors: Ismer, Lars; Ireta, Joel; Boeck, Sixten; Neugebauer, Jörg
Date of Publication (YYYY-MM-DD): 2005-03-23
Title of Journal: Physical Review E
Volume: 71
Start Page: 031911-1
End Page: 031911-5
Document Type: Article
ID: 122250.0
 
Full text / Content available
On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality
Authors: Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2004-06-09
Title of Journal: Journal of Physical Chemistry A
Volume: 108
Start Page: 5692
End Page: 5698
Document Type: Article
ID: 119713.0
Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices
Authors: Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias; Rojo, Arturo; Galván, Marcelo
Date of Publication (YYYY-MM-DD): 2003
Title of Journal: Journal of Physical Chemistry B
Volume: 107
Start Page: 1432
End Page: 1437
Document Type: Article
ID: 2531.2
Entries: 1-6  
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