Yang, R.; Yang, H.; Smith, A. R.; Dick, A.; Neugebauer, J.: Energy-dependent contrast in atomic-scale spin-polarized scanning tunneling microscopy of Mn₃N₂ (010): Experiment and First-Principles Theory. Physical Review B 74, S. 115409-1 - 115409-15 (2006)

Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M.: Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound seminconductors. New Journal of Physics 7, S. 126 - 160 (2005)

Albrecht, M.; Lymperakis, L.; Neugebauer, J.; Northrup, J. E.; Kirste, L.; Leroux, M.; Grzegory, I.; Porowski, S.; Strunk, H. P.: Chemically ordered AlGaN alloys: Spontaneous formation of natural quantum dots. Physical Review B 71 (3), 035314 (2005)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galvan, M.: Structural transitions in the polyalanine a-Helix under uniaxial strain. Journal of the American Chemical Society 127, 49, S. 17241 - 17244 (2005)

Ismer, L.; Ireta, J.; Boeck, S.; Neugebauer, J.: Phonon-spectra and thermodynamic properties of the infinite polyalanine alpha-helix: A DFT-based harmonic vibrational analysis. Physical Review E 71, 031911 (2005)

Northrup, J. E.; Neugebauer, J.: Metal-adlayer-stabilized ZnO(0001) sufaces: Towards a new growth mode for oxides. Applied Physics Letters 87, 141914 (2005)

Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72, 155317 (2005)

Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Computer Physics Communications 169, S. 28 (2005)

Smith, A. R.; Yang, R.; Yang, H. Q.; Dick, A.; Neugebauer, J.; Lambrecht, W. R. L.: Recent Advances in Atomic-Scale Spin-Polarized Scanning. Microscopy Research and Technology 66, S. 72 - 84 (2005)

Alkauskas, A.; Deak, P.; Neugebauer, J.; Pasquarello, A.; van de Walle, C. G. (Hg.): Advanced Calculations for Defects in Materials: Electronic Structure Methods. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2011), 384 S.

Boeck, S.: Development and Application of the S/PHI/nX Library. Südwestdeutscher Verlag für Hochschulschriften, Saarbrücken, Germany (2009), 164 S.

Hildebrandt, S.; Lymperakis, L.; Neugebauer, J.; Stutzmann, M. (Hg.): Proceedings of the 6th International Conference of Nitride Semiconductors. Wiley-VCH - physica status solidi, Weinheim, Germany (2006), 203 S.

Körmann, F.; Li, Z.; Raabe, D.; Sluiter, M. H. F.: Iron-rich High Entropy Alloys. In: High-Performance Ferrous Alloys, S. 389 - 421 (Hg. Rana, R.). Springer Nature Switzerland, Cham, Switzerland (2021)

Grabowski, B.; Tasan, C. C.: Self-Healing Metals. In: Self-healing Materials, Bd. 273 of the series Advances in Polymer Science, S. 387 - 407 (Hg. Hager, D. M.; van der Zwaag, S.; Schubert, S. U.). Springer International Publishing, Switzerland (2016)

Friák, M.; Fabritius, H.-O.; Nikolov, S.; Petrov, M.; Lymperakis, L.; Sachs, C.; Elstnerová, P.; Neugebauer, J.; Raabe, D.: Multi‐scale Modelling of a Biological Material: The Arthropod Exoskeleton. In: Materials Design Inspired by Nature: Function Through Inner Architecture (CHAPTER 9), S. 197 - 218 (Hg. Fratzl, P.; Dunlop, J.W.C.; Weinkamer, R.) (2013)

Friák, M.; Raabe, D.; Neugebauer, J.: Ab Initio Guided Design of Materials. In: Structural Materials and Processes in Transportation, S. 481 - 495 (Hg. Lehmhus, D.; Busse, M.; Herrmann, A. S.; Kayvantash, K.). Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany (2013)

Todorova, M.: Handling Time and Temperature in Materials Simulation. In: Characterization of Materials, 2nd Edition (Hg. Kaufman, E. N.). WILEY (2012)

Nikolov, S.; Fabritius, H.-O.; Friák, M.; Raabe, D.; Neugebauer, J.: Hierarchical modeling of biological nanocomposites. In: Mechanics of Nanomaterials and Nanotechnology, S. 199 - 224 (Hg. Kavardzhikov, V.; Parashkevova, L.; Baltov, A.). Institute of Mechanics - BAS, Sofia, Sofia, Bulgaria (2012)

Fabritius, H.; Sachs, C.; Raabe, D.; Nikolov, S.; Friák, M.; Neugebauer, J.: Chitin in the exoskeletons of arthropoda: From ancient design to novel materials science. In: Chitin, S. 35 - 60 (Hg. editor), N. S. G. (.). Springer, Germany (2011)

Nolting, W.; Hickel, T.; Santos, C.: Carrier Induced Ferromagnetism in Concentrated and Diluted Local-Moment Systems. In: Local moment ferromagnets: unique properties for modern applications, S. 47 - 70. Springer, Berlin, Heidelberg, Germany (2005)