Veröffentlichungen
Zeitschriftenartikel (12)
1.
Zeitschriftenartikel
B 245 (12), S. 2642 - 2648 (2008)
Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi 2.
Zeitschriftenartikel
78, 235302 (2008)
A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 3.
Zeitschriftenartikel
7, S. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 4.
Zeitschriftenartikel
245, S. 2636 - 2641 (2008)
Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 5.
Zeitschriftenartikel
603 (1), S. 60 - 64 (2008)
Water adsorption on hydrogenated Si(111) surfaces. Surface Science 6.
Zeitschriftenartikel
65, S. 499 - 504 (2008)
Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 7.
Zeitschriftenartikel
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 8.
Zeitschriftenartikel
77, 174117, S. 174117 (2008)
Ab initio study of the bcc-hcp transformation in iron. Physical Review B 9.
Zeitschriftenartikel
112, S. 4109 - 4112 (2008)
First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 10.
Zeitschriftenartikel
77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 11.
Zeitschriftenartikel
245 (5), S. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 12.
Zeitschriftenartikel
B 245, S. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi Konferenzbeitrag (4)
13.
Konferenzbeitrag
Theory-guided design of Ti-based binaries for human implants. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12. Juni 2007 - 14. Juni 2007. Journal of Physics-Condensed Matter (6), 064221, (2008)
14.
Konferenzbeitrag
Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12. Juni 2007 - 14. Juni 2007. Journal of Physics-Condensed Matter (6), 064219, (2008)
15.
Konferenzbeitrag
Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa. MRS Fall Meeting 2007, Boston, MA, USA, 26. November 2007 - 30. November 2007. Magnetic Shape Memory Alloys, (2008)
16.
Konferenzbeitrag
Hierarchical modeling of the mechanical properties of lobster cuticle from nano‐ up to macroscale: The influence of the mineral content and the microstructure. In: Proceedings of MMM 2008 "Computational Modeling of biological and soft condensed matter systems", S. 667 - 670. 4th International Conference on Multiscale Materials Modeling, Tallahassee, FL, USA, 27. Oktober 2008 - 31. Oktober 2008. Dep. of Scientific Computing, Florida State University, USA (2008)
Vortrag (94)
17.
Vortrag
Ab initio based approaches to failure mechanisms in steels: Application to hydrogen embrittlement. Materialphysikalisches Seminar, Georg August Universitaet Goettingen (2008)
18.
Vortrag
Oxidation von Übergangsmetalloberflächen. Technische und Makromolekulare Chemie, Universität Paderborn, Paderborn, Germany (2008)
19.
Vortrag
Progress in techniques for large-scale ab initio calculations: A quantum of speed-up. AIMPRO 2008, Institute of Materials Jean Rouxel, Nantes, France. (2008)
20.
Vortrag
Ab-initio simulation of hydrogen in metals. ICAMS Seminar, ICAMS Bochum, Germany (2008)