Publications
S. Menon, G. Díaz Leines, R. Drautz, et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation The Journal of Chemical Physics 153 104508 (2020) abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
Y. Liang, G. Díaz Leines, R. Drautz, et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al The Journal of Chemical Physics 152 224504 (2020) abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (2019) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
D. Smirnova, S. Starikov, I. S. Gordeev , Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations Computational Materials Science 152 51–59 (2018) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Origin of structural modulations in ultrathin Fe films on Cu(001) Physical Review Letters 118 236101 (2017) abstract
U. Preiss, S.P. Verevkin, T. Koslowski, et al. Going full circle: Phase-transition thermodynamics of ionic liquids Chemistry - A European Journal 17 6508-6517 (2011) abstract
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