Publications
Journal Article (12)
1.
Journal Article
B 245 (12), pp. 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.
Journal Article
78, 235302 (2008)
A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 3.
Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 4.
Journal Article
245, pp. 2636 - 2641 (2008)
Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 5.
Journal Article
603 (1), pp. 60 - 64 (2008)
Water adsorption on hydrogenated Si(111) surfaces. Surface Science 6.
Journal Article
65, pp. 499 - 504 (2008)
Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 7.
Journal Article
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 8.
Journal Article
77, 174117, p. 174117 (2008)
Ab initio study of the bcc-hcp transformation in iron. Physical Review B 9.
Journal Article
112, pp. 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.
Journal Article
77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 11.
Journal Article
245 (5), pp. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 12.
Journal Article
B 245, pp. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi Conference Paper (4)
13.
Conference Paper
Theory-guided design of Ti-based binaries for human implants. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, June 12, 2007 - June 14, 2007. Journal of Physics-Condensed Matter (6), 064221, (2008)
14.
Conference Paper
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, June 12, 2007 - June 14, 2007. Journal of Physics-Condensed Matter (6), 064219, (2008)
15.
Conference Paper
Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa. MRS Fall Meeting 2007, Boston, MA, USA, November 26, 2007 - November 30, 2007. Magnetic Shape Memory Alloys, (2008)
16.
Conference Paper
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", pp. 667 - 670. 4th International Conference on Multiscale Materials Modeling, Tallahassee, FL, USA, October 27, 2008 - October 31, 2008. Dep. of Scientific Computing, Florida State University, USA (2008)
Talk (94)
17.
Talk
Ab initio based approaches to failure mechanisms in steels: Application to hydrogen embrittlement. Materialphysikalisches Seminar, Georg August Universitaet Goettingen (2008)
18.
Talk
Oxidation von Übergangsmetalloberflächen. Technische und Makromolekulare Chemie, Universität Paderborn, Paderborn, Germany (2008)
19.
Talk
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.
Talk
Ab-initio simulation of hydrogen in metals. ICAMS Seminar, ICAMS Bochum, Germany (2008)