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2013
- M. S. Schmøkel, L. Bjerg, F. K. Larsen et al. Comparative study of X-ray charge density data on CoSb3. Acta. Cryst. Sect. A, 69, 570, (2013)
- T. Hammerschmidt, A. Bialon, D. Pettifor et al. Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013)
- H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
- I. Opahle, A. Parma, E. McEniry et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (2013)
- A. Katre, R. Drautz, G. Madsen. Modelling the lattice dynamics in SixGe1-x alloys. Journal of Physics: Condensed Matter, 25, 365403, (2013)
- T. Schablitzki, J. Rogal, R. Drautz. Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data. Modelling and Simulation in Materials Science and Engineering, 21, 075008, (2013)
- A. Koitzsch, T.K. Kim, U. Treske et al. Band-dependent emergence of heavy quasiparticles in CeCoIn5. Physical Review B, 88, 035124, (2013)
- J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
- A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (2013)
- M. Čák, T. Hammerschmidt, R. Drautz. Comparison of analytic and numerical bond-order potentials for W and Mo. Journal of Physics: Condensed Matter, 25, 265002, (2013)
- A. Bialon, T. Hammerschmidt, R. Drautz. Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013)
- B. Seiser, D. Pettifor, R. Drautz. Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
- E. McEniry, R. Drautz, G. Madsen. Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
- H. Hajiyani, U. Preiss, R. Drautz et al. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
- G. Díaz Leines. Path-metadynamics: A computational study of conformational transitions in proteins.. (2013)
- M. S. Schmokel, L. Bjerg, J. Overgaard et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb3. Angewandte Chemie - International Edition, 52, 1503-1506, (2013)
- D. Pettifor, B. Seiser, R. Margine et al. Size versus electronic factors in transition metal carbide and TCP phase stability. Philosophical Magazine, 93, 3907-3924, (2013)