Siewert, M.; Gruner, M. E.; Dannenberg, A.; Chakrabarti, A.; Herper, H. C.; Wuttig, M.; Barman, S. R.; Singh, S.; Al-Zubi, A.; Hickel, T. et al.; Neugebauer, J.; Gillessen, M.; Dronskowski, R.; Entel, P.: Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 99, pp. 191904-1 - 191904-3 (2011)

Du, Y. J. A.; Ismer, L.; Rogal, J.; Hickel, T.; Neugebauer, J.; Drautz, R.: First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 84 (14), pp. 144121-1 - 144121-13 (2011)

Friák, M.; Hickel, T.; Grabowski, B.; Lymperakis, L.; Udyansky, A.; Dick, A.; Ma, D.; Roters, F.; Zhu, L.-F.; Schlieter, A. et al.; Kühn, U.; Ebrahimi, Z.; Lebensohn, R. A.; Holec, D.; Eckert, J.; Emmerich, H.; Raabe, D.; Neugebauer, J.: Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 126, pp. 101-1 - 101-22 (2011)

Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 84 (12), 125101 (2011)

Ismer, L.; Ireta, J.; Neugebauer, J.: A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix. Journal of Chemical Physics 135 (8), pp. 084122-1 - 084122-7 (2011)

Marquardt, O.; Hickel, T.; Neugebauer, J.; Gambaryan, K. M.; Aroutiounian, V. M.: Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 110 (4), pp. 043708-1 - 043708-6 (2011)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Construction and performance of fully numerical optimum atomic basis sets. Physical Review B 84 (8), 085101, pp. 1 - 11 (2011)

Lymperakis, L.; Abu-Farsakh, H.; Marquardt, O.; Hickel, T.; Neugebauer, J.: Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 248 (8), pp. 1837 - 1852 (2011)

Grabowski, B.; Hickel, T.; Neugebauer, J.: Formation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), pp. 1295 - 1308 (2011)

Gebhardt, T.; Mušić, D.; Ekholm, M.; Abrikosov, I. A.; Vitos, L.; Dick, A.; Hickel, T.; Neugebauer, J.; Schneider, J. M.: The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 23 (24), 246003 (2011)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab initio study of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment. Physical Review B 83 (14), 144110, pp. 1 - 8 (2011)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 83 (16), 165114 (2011)

Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.: The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)

von Pezold, J.; Lymperakis, L.; Neugebauer, J.: Hydrogen-enhanced plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides. Acta Materialia 59, pp. 2969 - 2980 (2011)

Renner, F. U.; Eckstein, G. A.; Lymperakis, L.; Dakkouri-Baldauf, A.; Rohwerder, M.; Neugebauer, J.; Stratmann, M.: In-situ Scanning Tunneling Microscopy Study of selective dissolution of Au₃Cu and Cu₃Au(001). SI, pp. 1694 - 1700 (2011)

Abbasi, A.; Dick, A.; Hickel, T.; Neugebauer, J.: First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 59, pp. 3041 - 3048 (2011)

Friák, M.; Hickel, T.; Körmann, F.; Udyansky, A.; Dick, A.; von Pezold, J.; Ma, D.; Kim, O.; Counts, W. A.; Šob, M. et al.; Gebhardt, T.; Music, D.; Schneider, J.; Raabe, D.; Neugebauer, J.: Determining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), pp. 86 - 100 (2011)

Kioseoglou, J.; Kalesaki, E.; Lymperakis, L.; Neugebauer, J.; Komninou, P.; Karakostas, T.: Electronic structure of 1/6 <20 2¯3> partial dislocations in wurtzite GaN. Journal of Applied Physics 109, pp. 083511-1 - 083511-6 (2011)

Nikolov, S.; Fabritius, H. O.; Petrov, M.; Friák, M.; Lymperakis, L.; Sachs, C.; Raabe, D.; Neugebauer, J.: Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations. Journal of the Mechanical Behavior of Biomedical Materials 4, pp. 129 - 145 (2011)

Renner, F. U.; Eckstein, G. A.; Lymperakis, L.; Dakkouri-Baldauf, A.; Rohwerder, M.; Neugebauer, J.; Stratmann, M.: In situ scanning tunneling microscopy study of selective dissolution of Au₃Cu and Cu₃Au (001). Electrochimica Acta 56 (4), pp. 1694 - 1700 (2011)