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2010
- S. Johnsen, M. Christensen, B. Thomsen et al. Barium dynamics in noble-metal clathrates. Phys. Rev. B, 82, 184303, (2010)
- A. N. Kolmogorov, S. Shah, E. R. Margine et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
- W. Lechner, J. Rogal, J. Juraszek et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble. Journal of Chemical Physics, 133, 174110, (2010)
- J. Rogal, W. Lechner, J. Juraszek et al. The reweighted path ensemble. Journal of Chemical Physics, 133, 174109, (2010)
- J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann et al. DFT+U study of defects in bulk rutile TiO2. Journal of Chemical Physics, 133, 144708, (2010)
- E. McEniry, Y. Wang, D. Dundas et al. Modelling non-adiabatic processes using correlated electron-ion dynamics. The European Physical Journal B, 77, 305-329, (2010)
- J. Rogal, P. G. Bolhuis. On the efficiency of biased sampling of the multiple state path ensemble. Journal of Chemical Physics, 133, 034101, (2010)
- V. Paidar, Y.-S. Lin, M. Čák et al. Why is the slip direction in CuZn and FeAl different than in CoTi?. Intermetallics, 18, 1285-1287, (2010)
- J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics: Condensed Matter, 22, 253202, (2010)
- L. Ferrighi, G. Madsen, B. Hammer. Alkane dimers interaction: a semi-local MGGA functional study. Chemical Physics Letters, 492, 183-186, (2010)
- Y. Du, N. A. W. Holzwarth. First-principles study of LiPON and related solid electrolytes. Physical Review B, 81, 184106, (2010)
- H.R. Chauke, B. Minisini, R. Drautz et al. Theoretical investigation of the Pt3Al ground state. Intermetallics, 18, 417-421, (2010)
- T. N. Todorov, D. Dundas, E. McEniry. Nonconservative generalized current-induced forces. Physical Review B, 81, 075416, (2010)
- J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method. Psi-k Newsletter, 98, 29-76, (2010)
- V. Paidar, M. Čák, M. Šob et al. Theoretical analysis of dislocation splittings in MoSi2. Journal of Physics: Conference Series, 240, 012007, (2010)
- G. Madsen, L. Ferrighi, B. Hammer. Treatment of layered structures using a semilocal meta-GGA density functional. Journal of Physical Chemistry Letters, 1, 515-519, (2010)