Researcher Portfolio
Dr. rer. nat. Ismer, Lars
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, Materials Department, University of California, Santa Barbara, CA 93106-5050, USA, Theory, Fritz Haber Institute, Max Planck Society
Researcher Profile
Position: Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society
Position: Theory, Fritz Haber Institute, Max Planck Society
Position: Materials Department, University of California, Santa Barbara, CA 93106-5050, USA
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons125194
Publications
(1 - 25 of 55)
: Aydin, U., Ismer, L., Hickel, T., & Neugebauer, J. (2012). Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B, 85(15), 155144-1-155144-10. doi:10.1103/PhysRevB.85.155144. [PubMan] : Nazarov, R., Ismer, L., Hickel, T., & Neugebauer, J. (2012). Hydrogen embrittlement of steels: An atomistic insight. Talk presented at PROST 2012 Conference. Moscow, Russia. 2012-04-17 - 2012-04-19. [PubMan] : Du, Y. J. A., Ismer, L., Rogal, J., Hickel, T., Neugebauer, J., & Drautz, R. (2011). First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B, 84(14), 144121-1-144121-13. [PubMan] : Hickel, T., Ismer, L., Nazarov, R., von Pezold, J., Friák, M., & Neugebauer, J. (2011). Ab initio investigation of hydrogen solubility and mobility in steels: Indentification of hydrogen related mechanisms in steels. Talk presented at Steel Hydrogen Conference. Gent, Belgium. 2011-09-28 - 2011-09-29. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2011). A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix. Journal of Chemical Physics, 135(8), 084122-1-084122-7. doi:10.1063/1.3629451. [PubMan] : Boeck, S., Freysoldt, C., Dick, A., Ismer, L., & Neugebauer, J. (2011). The object-oriented DFT program library S/PHI/nX. Computer Physics Communications, 182(3), 543-554. doi:10.1016/j.cpc.2010.09.016. [PubMan] : Ismer, L., Hickel, T., & Neugebauer, J. (submitted). Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. [PubMan] : Aydin, U., Ismer, L., Hickel, T., & Neugebauer, J. (2010). Chemical trends of the solution enthalpy of dilute hydrogen in 3d transition metals, derived from first principles. Poster presented at Summer School: Computational Materials Science, San Sebastian, Spain. [PubMan] : Grabowski, B., Ismer, L., Hickel, T., & Neugebauer, J. (2010). Ab initio up to the melting point: Efficient sampling strategies of anharmonic free energies. Talk presented at Computational Materials Science on Complex Energy Landscapes Workshop. Imst, Austria. 2010-01-25 - 2010-01-29. [PubMan] : Friák, M., Sob, M., Kim, O., Ismer, L., & Neugebauer, J. (2009). First principles study of the alpha-iron stability limits. Poster presented at 448. Wilhelm und Else Heraeus-Seminar "Excitement in magnetism: Spin-dependent scattering and coupling of excitations in ferromagnets", Tegernsee, Ringberg, Germany. [PubMan] : Friák, M., Sob, M., Kim, O., Ismer, L., & Neugebauer, J. (2009). Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers. Talk presented at Seminar at the Department of Materials Physics at Montan Universität Leoben. Leoben, Austria. 2009-07-09 - 2009-07-09. [PubMan] : Grabowski, B., Ismer, L., Hickel, T., & Neugebauer, J. (2009). Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B, 79(13): 134106. doi:10.1103/PhysRevB.79.134106. [PubMan] : Grabowski, B., Ismer, L., Hickel, T., & Neugebauer, J. (2009). Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Talk presented at APS March Meeting. Pittsburgh, PA, USA. 2009-03-16 - 2009-03-20. [PubMan] : Ismer, L., Aydin, U., Hickel, T., & Neugebauer, J. (2009). Towards an ab-initio based understanding of H-embrittlement in austenitic steels. Poster presented at Scientific Advisory Board Meeting 2009, MPIE, Düsseldorf, Germany. [PubMan] : Grabowski, B., Ismer, L., Hickel, T., & Neugebauer, J. (2008). Ab initio up to the melting point: An efficient thermodynamic integration scheme. Talk presented at Computational Materials Science Workshop. Ebernburg Castle, Germany. 2008-08-25 - 2008-08-28. [PubMan] : Friák, M., Sob, M., Kim, O., Ismer, L., & Neugebauer, J. (2008). First principles study of the alpha-iron stability limits. Poster presented at Ab initio Description of Iron and Steel: Magnetism and Phase diagrams (ADIS 2008), Ringberg Castle, Tegernsee, Germany. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2008). First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B, 112, 4109-4112. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2008). First-principles free-energy analysis of helix stability: The origin of the low entropy in π-helices. Journal of Physical Chemistry B, 112(13), 4109-4112. doi:10.1021/jp077728n. [PubMan] : Ismer, L., Hickel, T., & Neugebauer, J. (2008). First principles study of Hydrogen in Mn-rich austenitic steels. Poster presented at Spring meeting of the German Physical Society (DPG), Berlin, Germany. [PubMan] : Ismer, L., Hickel, T., & Neugebauer, J. (2008). First principles analysis of Hydrogen in Manganese-rich austentitic steels. Poster presented at Spring meeting of the German Physical Society (DPG), Berlin, Germany. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2006). Employing DFT and periodic boundary conditions to study the thermodynamic stability of the secondary structure of proteins. Poster presented at ADIS 2006, Ringberg Castle. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2005). Thermodynamic stability of the secondary structure of proteins: A DFT-GGA based vibrational analysis. Poster presented at Psi-k 2005 Conference, Schwäbisch Gmünd, Germany. [PubMan] : Ismer, L., Ireta, J., Boeck, S., & Neugebauer, J. (2005). 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. doi:10.1103/PhysRevE.71.031911. [PubMan] : Ismer, L., Ireta, J., & Neugebauer, J. (2005). Thermodynamic stability of the secondary structure of proteins: A DFT-GGA based vibrational analysis. Poster presented at IPAM-Workshop: Multiscale Modeling in Soft Matter and Bio-Physics, Los Angeles, CA, USA. [PubMan] : Ismer, L., Ireta, J., Boeck, S., & Neugebauer, J. (2005). Phonon-spectra and thermodynamic properties of the infinite polyalanine alpha-helix: A DFT-based harmonic vibrational analysis. Physical Review E, 71: 031911. [PubMan]