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Ab Initio Based Understanding of the Segregation and Diffusion Mechanisms of Hydrogen in Steels, , , , , and . Jom, 66 (8): 1399-1405 (2014)Formation energies of point defects at finite temperatures, , and . physica status solidi (b), 248 (6): 1295-1308 (2011)Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca, , , and . Physical Review B, 84 (21): 214107 (2011)Thermodynamic modeling of chromium: strong and weak magnetic coupling, , , , , , and . Journal of Physics: Condensed Matter, 25 (42): 425401 (2013)Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications, , , , , , , , , and 8 other author(s). The European Physical Journal Plus, 126 (10): 053202 (2011)First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys, , , , , , , , , and 3 other author(s). Acta Materialia, 60 (4): 1594-1602 (2012)Wide band gap semiconductor nanostructures for optoelectronic applications., , , and . Microelectronics Journal, 40 (2): 203 (2009)Migration mechanisms of a faceted grain boundary, , , and . Physical Review Materials, 2 (4): 043601 (2018)Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study, , , , , , , and . Physical Review Letters, 121 (12): 125902 (2018)Temperature Dependent Magnon-Phonon Coupling in bcc Fe from Theory and Experiment, , , , , , and . Physical Review Letters, 113 (16): 165503 (2014)