Hallstedt, B.; Djurovica, D.; von Appen, J.; Dronskowski, R.; Dick, A.; Körmann, F.; Hickel, T.; Neugebauer, J.: Thermodynamic properties of cementite (Fe₃C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, S. 129 - 133 (2010)

Rayson, M. J.: Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis. Computer Physics Communications 181, S. 1051 - 1056 (2010)

Rayson, M. J.; Briddon, P. R.: Highly efficient method for Kohn-Sham density functional calculations of 500–10 000 atom systems. Physical Review B 80 (20), S. 205104-1 - 205104-11 (2009)

Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 106, S. 083707-1 - 083707-7 (2009)

Dick, A.; Hickel, T.; Neugebauer, J.: The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 80 (9), S. 603 - 608 (2009)

Valtiner, M.; Todorova, M.; Grundmeier, G.; Neugebauer, J.: Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 103 (6), 065502 (2009)

Udyansky, A.; von Pezold, J.; Bugaev, N. V.; Friák, M.; Neugebauer, J.: Interplay between long-range elastic and short-range chemical interactions in Fe–C martensite formation. Physical Review B 79 (22), S. 224112-1 - 224112-5 (2009)

Lymperakis, L.; Neugebauer, J.: Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth. Physical Review B 79, S. 241308-1 - 241308-4 (2009)

Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), S. 1 - 4 (2009)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 79, 184406, S. 184406-1 - 184406-5 (2009)

Abu-Farsakh, H.; Neugebauer, J.: Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study. Physical Review B 79, 155311, S. 155311 - 155323 (2009)

Grabowski, B.; Ismer, L.; Hickel, T.; Neugebauer, J.: Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)

Young, T. D.; Marquardt, O.: Influence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C C6 (S2), S. S557 - S560 (2009)

Uijttewaal, M.; Hickel, T.; Neugebauer, J.; Gruner, M. E.; Entel, P.: Understanding the phase transformations of the Ni₂MnGa shape memory system from first principles. Physical Review Letters 102 (3), 035702 (2009)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 102 (1), 016402 (2009)

Counts, W. A.; Friák, M.; Raabe, D.; Neugebauer, J.: Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 57 (1), S. 69 - 76 (2009)

Hickel, T.; Dick, A.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Steel design from fully parameter-free ab initio computer simulations. Steel Research International 80, S. 4 - 8 (2009)

Lymperakis, L.; Friák, M.; Neugebauer, J.: Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 177, S. 41 - 57 (2009)

Ma, D.; Friák, M.; Neugebauer, J.; Raabe, D.; Roters, F.: Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi B 245 (12), S. 2642 - 2648 (2008)

Marquardt, O.; Mourad, D.; Schulz, S.; Hickel, T.; Czycholl, G.; Neugebauer, J.: A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 78, 235302 (2008)