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, p. 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, pp. 72 - 84 (2005)

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

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

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

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

Grabowski, B.; Tasan, C. C.: Self-Healing Metals. In: Self-healing Materials, Vol. 273 of the series Advances in Polymer Science, pp. 387 - 407 (Eds. 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), pp. 197 - 218 (Eds. 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, pp. 481 - 495 (Eds. 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 (Ed. 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, pp. 199 - 224 (Eds. 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, pp. 35 - 60 (Ed. 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, pp. 47 - 70. Springer, Berlin, Heidelberg, Germany (2005)

Bhuva, V.; Dang, D.-C.; Huber, L.; Sudholt, D.: Evolutionary Algorithms for Cardinality-Constrained Ising Models. In: Parallel Problem Solving from Nature – PPSN XVII. PPSN 2022. Lecture Notes in Computer Science, Vol. 13399, pp. 456 - 469 (Eds. Rudolph, G.; Kononova, A. V.; Aguirre, H.; Kerschke, P.; Ochoa, G. et al.). (2022)

McEniry, E.; Hickel, T.; Neugebauer, J.: Atomistic modelling of light-element co-segregation at structural defects in iron. 22nd European Conference on Fracture, ECF 2018, Belgrade, Serbia, August 25, 2018 - September 26, 2018. Procedia Structural Integrity 13, pp. 1099 - 1104 (2018)

Friák, M.; Holec, D.; Jirásková, Y.; Palm, M.; Stein, F.; Janičkovič, D.; Pizúrová, N.; Dymáček, P.; Dobeš, F.; Šesták, P. et al.; Fikar, J.; Šremr, J.; Nechvátal, L.; Oweisová, S.; Homola, V.; Titov, A.; Slávik, A.; Miháliková, I.; Pavlů, J.; Buršíková, V.; Neugebauer, J.; Boutur, D.; Lapusta, Y.; Šob, M.: Theory-guided Design of Novel Fe–Al-based Superalloys. In: Proc. Intermetallics 2017, pp. 123 - 125 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Conventus Congressmanagement & Marketing GmbH, Jena, Germany (2017)

Zendegani, A.; Šlapáková Poková, M.; Liebscher, C.; Stein, F.; Ladines, A. N. C.; Hammerschmidt, T.; Drautz, R.; Körmann, F.; Hickel, T.; Neugebauer, J.: Impact of Magnetism on the Stability of Topologically Close-packed (TCP) Phases in Fe–Nb Alloys. In: Proc. Intermetallics 2017, pp. 89 - 90 (Eds. Heilmaier, M.; Krüger, M.; Mayer, S.; Palm, M.; Stein, F.). Intermetallics 2017, Educational Center Kloster Banz, Bad Staffelstein, Germany, October 02, 2017 - October 06, 2017. Proc. Intermetallics 2017, Jena, Germany (2017)

Katnagallu, S.; Nematollahi, G. A.; Dagan, M.; Moody, M. P.; Grabowski, B.; Gault, B.; Raabe, D.; Neugebauer, J.: High Fidelity Reconstruction of Experimental Field Ion Microscopy Data by Atomic Relaxation Simulations. In: Proceedings of Microscopy & Microanaalysis 2017, Vol. 23, pp. 642 - 643. Microscopy and Microanalysis 2017, St. Louis, MO, USA, August 06, 2017 - August 10, 2017. Cambridge University Press, New York, NY, USA (2017)