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Pei, Z.; Friák, M.; Sandlöbes, S.; Nazarov, R.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials. New Journal of Physics 17 (9), 093009 (2015)

Friák, M.; Tytko, D.; Holec, D.; Choi, P.-P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J.: Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases. New Journal of Physics 17 (9), 093004 (2015)

Huang, L.; Grabowski, B.; McEniry, E.; Trinkle, D. R.; Neugebauer, J.: Importance of coordination number and bond length in titanium revealed by electronic structure investigations. Physica Status Solidi B 252 (9), pp. 1907 - 1924 (2015)

Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of In_xGa_1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Neugebauer, J.; Raabe, D.: Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stresses. Acta Materialia 98, 12303, pp. 367 - 376 (2015)

Pei, Z.; Ma, D.; Friák, M.; Svendsen, B.; Raabe, D.; Neugebauer, J.: From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium. Physical Review B 92 (6), 064107 (2015)

Duff, A. I.; Davey, T.; Korbmacher, D.; Glensk, A.; Grabowski, B.; Neugebauer, J.; Finnis, M. W.: Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B 91 (21), 214311 (2015)

Bauer, K.-D.; Todorova, M.; Hingerl, K.; Neugebauer, J.: A first principles investigation of zine induced embrittlement at grain boundaries in bcc iron. Acta Materialia 90, pp. 69 - 76 (2015)

Grabowski, B.; Wippermann, S. M.; Glensk, A.; Hickel, T.; Neugebauer, J.: Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au. Physical Review B 91 (20), 201103 (2015)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters 114 (19), 195901 (2015)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Ab initio-based bulk and surface thermodynamics of InGaN alloys: Investigating the effects of strain and surface polarity. Physica Status Solidi B 252 (5), pp. 855 - 865 (2015)

Dutta, B.; Hickel, T.; Neugebauer, J.; Behler, C.; Fähler, S.; Behler, A.; Waske, A.; Teichert, N.; Schmalhorst, J.-M.; Hütten, A.: Interplay of strain and interdiffusion in Heusler alloy bilayers. Physica Status Solidi (RRL) - Rapid Research Letters 9 (5), pp. 321 - 325 (2015)

Leyson, G.; Grabowski, B.; Neugebauer, J.: Multiscale description of dislocation induced nano-hydrides. Acta Materialia 89, pp. 50 - 59 (2015)

Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation. Acta Materialia 85, pp. 53 - 66 (2015)

Todorova, M.; Neugebauer, J.: Connecting semiconductor defect chemistry with electrochemistry: Impact of the electrolyte on the formation and concentration of point defects in ZnO. Surface Science 631, pp. 190 - 195 (2015)

Todorova, M.; Neugebauer, J.: Identification of bulk oxide defects in an electrochemical environment. Faraday Discussions 180, pp. 97 - 112 (2015)

Lee, S.; Freysoldt, C.; Neugebauer, J.: Ordering phenomena and formation of nanostructures in In_xGa_1−xN layers coherently grown on GaN(0001). Physical Review B 90 (24), 245301 (2014)

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), pp. 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, pp. 280 - 287 (2014)