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V. Arima, M. Iurlo, L. Zoli, S. Kumar, et al. Toward quantum-dot cellular automata units: thiolated-carbazole linked bisferrocenes, Nanoscale, 4, 813, (2012) abstract

L. Zhang, Y. Du, H.H. Xu, J.R. Zhao, Thermodynamic description of the Mn-Si-Zn system, Science China - Technological Science, 55, 475-483, (2012) abstract

Y. Du, L. Zhang, S.L. Cui, D.D. Zhao, et al. Atomic mobilities and diffusivities in Al alloys, Science China - Technological Science, 55, 306-328, (2012) abstract

T. Hickel, B. Grabowski, F. Körmann, J. Neugebauer, Advancing density functional theory to finite temperatures: methods and applications in steel design, Journal of Physics: Condensed Matter, 24, 053202, (2012) abstract

A. Ma, A. Hartmaier, Polycrystalline Materials - Theoretical and Practical Aspects, INTECH, RIJEKA, CROATIA, (2012), (Ed.: Zachary Todorov Zachariev) abstract

Y. Tang, Y. Du, L. Zhang, X. Yuan, et al. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy, Thermochimica Acta, 527, 131-142, (2012) abstract

Y.-S. Lin, M. Cak, V. Paidar, V. Vitek, Why is the slip direction different in different B2 alloys?, Acta Materialia , 60, 8, (2012) abstract

B. Grabowski, P. Söderlind, T. Hickel, J. Neugebauer, Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca, Physical Review B, 84, 214107, (2011) abstract

X. Pang, Z.Q. Liu, S.Q. Wang, J.K. Shang, Effects of Bi segregation on the tensile properties of Cu/Cu₃Sn(100) interface, Microelectronics Reliability, 51, 2330-5, (2011) abstract

R. Drautz, D. G. Pettifor, Valence-dependent analytic bond-order potential for magnetic transition metals, Physical Review B, 84, 214114, (2011) abstract

C. Dai, H.H. Xu, S.Q. Wang, M. Yin, et al. Interdiffusivities and atomic mobilities in fcc Cu–Al–Fe alloys, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 556–561, (2011) abstract

Y. Peng, Y. Du, L. Zhang, C. Sha, et al. Thermodynamic modeling of the C–RE (RE = La, Ce and Pr) systems, CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35, 533–541, (2011) abstract

M. Siewert, M. Gruner, A. Dannenberg, A. Chakrabarti, et al. Designing shape-memory Heusler alloys from first-principles, Applied Physics Letters, 99, 191904, (2011) abstract

U. Preiss, W. Beichel, A. M. T. Erle, Y. U. Paulechka, et al. Is universal, simple melting point prediction possible?, ChemPhysChem, 12, 2959–2972, (2011) abstract

M. Friák, T. Hickel, B. Grabowski, L. Lymperakis, et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications, European Physical Journal Plus, 126, 101, (2011) abstract

Y. Du, L. Ismer, J. Rogal, T. Hickel, et al. First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe, Physical Review B, 84, 144121, (2011) abstract

R. Margine, A. Kolmogorov, M. Reese, M. Mrovec, et al. Development of orthogonal tight-binding models for Ti-C and Ti-N systems, Physical Review B, 84, 155120, (2011) abstract

S. Brinckmann, R. Sivanesapillai, A. Hartmaier, On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper, International Journal of Fatigue, 33, 1369-1375, (2011) abstract

P. Wang, J. Zhao, Y. Du, H. Xu, et al. Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys, International Journal of Materials Research, 35, 376-383, (2011) abstract