Huang, L.; Zhang, G. R.; Zheng, X. H.; Gong, P.; Cao, T.; Zeng, Z.: Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon. Journal of Physics: Condensed Matter 25 (5), 055304 (2013)

Titrian, H.; Aydin, U.; Friák, M.; Ma, D.; Raabe, D.; Neugebauer, J.: Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystalline materials. Materials Research Society Symposia Proceedings 1524, pp. 17 - 23 (2013)

Kioseoglou, J.; Kalesaki, E.; Lymperakis, L.; Karakostas, T. H.; Komninou, P.: Atomic scale morphology, growth behaviour and electronic properties of semipolar {101̄3} GaN surfaces. Journal of Physics: Condensed Matter 25 (4), 045008 (2013)

Adland, A.; Karma, A. S.; Spatschek, R. P.; Buta, D.; Asta, M. D.: Phase-field-crystal study of grain boundary premelting and shearing in bcc iron. Physical Review B 87 (2), 024110 (2013)

Spatschek, R. P.; Adland, A.; Karma, A. S.: Structural short-range forces between solid-melt interfaces. Physical Review B 87 (2), 024109 (2013)

Markurt, T.; Lymperakis, L.; Neugebauer, J.; Drechsel, P.; Stauß, P.; Schulz, T.; Remmele, T.; Grillo, V.; Rotunno, E.; Albrecht, M. R.: Blocking Growth by an Electrically Active Subsurface Layer: The Effect of Si as an Antisurfactant in the Growth of GaN. Physical Review Letters 110 (3), 036103 (2013)

Petrov, M.; Lymperakis, L.; Friák, M.; Neugebauer, J.: Ab initio based conformational study of the crystalline alpha-chitin. Biopolymers 99, pp. 22 - 34 (2013)

Behler, A.; Teichert, N.; Dutta, B.; Waske, A.; Hickel, T.; Auge, A.; Hütten, A.; Eckert, J.: Thickness dependent exchange bias in martensitic epitaxial Ni–Mn–Sn thin films. AIP Advances 3 (12), 122112 (2013)

Ma, D.; Friák, M.; von Pezold, J.; Raabe, D.; Neugebauer, J.: Ab initio identified design principles of solid-solution strengthening in Al. Science and Technology of Advanced Materials 14 (2), 025001 (2013)

Marquardt, O.; Hickel, T.; Neugebauer, J.: Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells. Applied Physics Letters 103 (7), pp. 073115-1 - 073115-4 (2013)

Monas, A.; Spatschek, R. P.; Hüter, C.; Tabatabaei, F. K.; Brener, E. A.; Apel, M.: Phase field modeling of phase transitions stimulated by Joule heating. Journal of Crystal Growth 375, pp. 39 - 48 (2013)

Neugebauer, J.; Hickel, T.: Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 3 (5), pp. 438 - 448 (2013)

Spatschek, R. P.; Eidel, B.: Driving forces for interface kinetics and phase field models. International Journal of Solids and Structures 50 (14-15), pp. 2424 - 2436 (2013)

Steinmetz, D.; Jäpel, T.; Wietbrock, B.; Eisenlohr, P.; Gutiérrez-Urrutia, I.; Saeed-Akbari, A.; Hickel, T.; Roters, F.; Raabe, D.: Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 61 (2), pp. 494 - 510 (2013)

Brener, E. A.; Boussinot, G.: Kinetic cross coupling between nonconserved and conserved fields in phase field models. Physical Review E 86 (5/1), 060601 (2012)

Ouyang, Y.; Tong, X.; Li, C.; Chen, H.; Tao, X.; Hickel, T.; Du, Y.: Thermodynamic and physical properties of FeAl and Fe₃Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 407 (23), pp. 4350 - 4536 (2012)

Friak, M.; Counts, W. A.; Ma, D.; Sander, B.; Holec, D.; Raabe, D.; Neugebauer, J.: Theory-Guided Materials Design of Multi-Phase Ti–Nb Alloys with Bone-Matching Elastic Properties. Materials 5 (10), pp. 1853 - 1872 (2012)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries. Journal of Non-Crystalline Solids 358 (17), pp. 2063 - 2066 (2012)

Hüter, C.; Boussinot, G.; Brener, E. A.; Spatschek, R.: Solidification in syntectic and monotectic systems. Physical Review E 86 (2), pp. 021603-1 - 021603-7 (2012)

Kalesaki, E.; Lymperakis, L.; Kioseoglou, J.; Neugebauer, J.; Karakostas, T.; Komninou, P.: Reconstructions and electronic structure of (11-22) and (11-2-2) semipolar AlN surfaces. Journal of Applied Physics 112, pp. 033510-1 - 033510-6 (2012)