von Appen, J.; Dronskowski, R.; Chakrabarty, A.; Hickel, T.; Spatschek, R. P.; Neugebauer, J.: Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe–Mn alloys: A first-principles study. Journal of Computational Chemistry 35 (31), S. 2239 - 2244 (2014)

Albrecht, M.; Lymperakis, L.; Neugebauer, J.: Origin of the unusually strong luminescence of a-type screw dislocations in GaN. Physical Review B 90 (24), 241201 (2014)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Schulz, S.; Neugebauer, J.; O'Reilly, E. P.: A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures. Computational Materials Science 95, S. 280 - 287 (2014)

Dutta, B.; Hickel, T.; Entel, P.; Neugebauer, J.: Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni–Mn–Ga Heusler alloys. Journal of Phase Equilibra and Diffusion 35 (6), S. 695 - 700 (2014)

Holec, D.; Tasnádi, F.; Wagner, P.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.; Kečkéš, J.; Kečkéš, J.: Macroscopic elastic properties of textured ZrN–AlN polycrystalline aggregates. Physical Review B 90 (18), 184106 (2014)

Zhou, L.; Körmann, F.; Holec, D.; Bartosik, M.; Grabowski, B.; Neugebauer, J.; Mayrhofer, P. H.: Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment. Physical Review B 90 (18), 184102 (2014)

Körmann, F.; Grabowski, B.; Dutta, B.; Hickel, T.; Mauger, L.; Fultz, B. T.; Neugebauer, J.: Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment. Physical Review Letters 113 (16), 165503 (2014)

Cheng, S.-T.; Todorova, M.; Freysoldt, C.; Neugebauer, J.: Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters 113 (13), 136102 (2014)

Millán, J. C.; Sandlöbes, S.; Al-Zubi, A.; Hickel, T.; Choi, P.-P.; Neugebauer, J.; Ponge, D.; Raabe, D.: Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe–Mn maraging steels. Acta Materialia 76, S. 94 - 105 (2014)

Palumbo, M.; Fries, S. G.; Corso, A. D.; Körmann, F.; Hickel, T.; Neugebauer, J.: Reliability evaluation of thermophysical properties from first-principles calculations. Journal of Physics: Condensed Matter 26 (33), 335401 (2014)

Boussinot, G.; Hüter, C.; Spatschek, R. P.; Brener, E. A.: Isothermal solidification in peritectic systems. Acta Materialia 75, S. 212 - 218 (2014)

Hickel, T.; Sandlöbes, S.; Marceau, R. K. W.; Dick, A.; Bleskov, I.; Neugebauer, J.; Raabe, D.: Impact of nanodiffusion on the stacking fault energy in high-strength steels. Acta Materialia 75, S. 147 - 155 (2014)

Hickel, T.; Nazarov, R.; McEniry, E.; Leyson, G.; Grabowski, B.; Neugebauer, J.: Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels. JOM 66 (8), S. 1399 - 1405 (2014)

Huang, L.; Gong, P.; Zeng, Z.: Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS₂. Physical Review B 90 (4), 045409 (2014)

Bhogireddy, V. S. P. K.; Hüter, C.; Neugebauer, J.; Steinbach, I.; Karma, A. S.; Spatschek, R. P.: Phase-field modeling of grain-boundary premelting using obstacle potentials. Physical Review E 90 (1), 012401 (2014)

Huang, L.; Cao, T.; Gong, P.; Zeng, Z.: Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene. Solid State Communications 190, S. 5 - 9 (2014)

Boussinot, G.; Brener, E. A.: Achieving realistic interface kinetics in phase field models with a diffusional contrast. Physical Review E 89 (6), 060402 (2014)

Hüter, C.; Twiste, F.; Brener, E. A.; Neugebauer, J.; Spatschek, R. P.: Influence of short-range forces on melting along grain boundaries. Physical Review B 89 (22), 224104 (2014)

Race, C.; von Pezold, J.; Neugebauer, J.: Role of the mesoscale in migration kinetics of flat grain boundaries. Physical Review B 89 (21), 214110 (2014)

Sandlöbes, S.; Pei, Z.; Friák, M.; Zhu, L.-F.; Wang, F.; Zaefferer, S.; Raabe, D.; Neugebauer, J.: Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties. Acta Materialia 70, S. 92 - 104 (2014)