Publications of L. Ismer

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 85 (15), pp. 155144-1 - 155144-10 (2012)

Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.: First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 84 (14), pp. 144121-1 - 144121-13 (2011)

Ismer, L.; Ireta, J.; Neugebauer, J.: A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix. Journal of Chemical Physics 135 (8), pp. 084122-1 - 084122-7 (2011)

Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.: The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)

Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)

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

Ismer, L.; Ireta, J.; Boeck, S.; Neugebauer, J.: Phonon-spectra and thermodynamic properties of the infinite polyalanine alpha-helix: A DFT-based harmonic vibrational analysis. Physical Review E 71, 031911 (2005)

Hickel, T.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.; Ismer, L.: Identification of hydrogen related mechanisms in steels using ab initio methods. Proceedings of Steel Hydrogen Conference, Ghent, Belgium, September 28, 2011. (2011)

Nazarov, R.; Ismer, L.; Hickel, T.; Neugebauer, J.: Hydrogen embrittlement of steels: An atomistic insight. PROST 2012 Conference, Moscow, Russia (2012)

Hickel, T.; Ismer, L.; Nazarov, R.; von Pezold, J.; Friák, M.; Neugebauer, J.: Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels. Steel Hydrogen Conference, Gent, Belgium (2011)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio concepts for an efficient and accurate determination of thermodynamic properties up to the melting point. Calphad XXXIX, Jeju Island, South Korea (2010)

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Chemical trends of the solution enthalpy of hydrogen in 3d transition metals in dilute limit, derived from first principles. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Computing Ab Initio Free Energy Contributions of Point Defects. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Computing Ab Initio Free Energy Contributions of Point Defects. APS March Meeting 2010, Portland, OR, USA (2010)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Computing Ab Initio Free Energy Contributions of Point Defects. 139th Annual Meeting of the Minerals, Metals and Materials Society (TMS), Seattle, WA, USA (2010)

Aydin, U.; Ismer, L.; Hickel, T.; Neugebauer, J.: Chemical trends for the solution enthalpy of hydrogen in 3d transition metals. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. MRS Fall Meeting, Boston, MA, USA (2009)

Friák, M.; Sob, M.; Kim, O.; Ismer, L.; Neugebauer, J.: Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers. Seminar at the Department of Materials Physics at Montan Universität Leoben, Leoben, Austria (2009)