Research Scientist
Diploma in Chemistry, Freie Universität Berlin, Berlin, Germany
Ph.D. in Physics, Freie Universität Berlin and Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Postdoctoral Fellow, Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Postdoctoral Fellow, University of Amsterdam, Amsterdam, The Netherlands
Research Group Leader, Ruhr-Universität Bochum, Bochum, Germany
Habilitation in Theoretical Physics, Ruhr-Universität Bochum, Germany
Theoretical and computational chemistry and physics; atomistic simulations; enhanced sampling approaches; dynamical simulations of nucleation, crystal growth, phase transformations; dimensionality reduction and machine learning
Otto Hahn Medal for Outstanding Doctoral Thesis, Max Planck Society (2006)
Ernst-Reuter-Preis for Outstanding Doctoral Thesis, Freie Universität Berlin (2007)
Feodor Lynen Research Fellowship of the Alexander von Humboldt Foundation (2017-2018)
Heisenberg Fellow of the German Research Foundation (since 2020)
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation”, S. Menon, G. Díaz Leines, R. Drautz, and J. Rogal, J. Chem. Phys. 153, 104508 (2020).
“Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al”, Y. Liang, G. Díaz Leines, R. Drautz, and J. Rogal, J. Chem. Phys. 152, 224504 (2020).
“Mechanism of collective interstitial ordering in Fe-C alloys”, X. Zhang, H. Wang, T. Hickel, J. Rogal, Y. Li, and J. Neugebauer, Nature Mater. 19, 849 (2020).
“Neural-network-based path collective variables for enhanced sampling of phase transformations”, J. Rogal, E. Schneider, and M.E. Tuckerman, Phys. Rev. Lett. 123, 245701 (2019).
“pyscal: A python module for structural analysis of atomic environments”, S. Menon, G. Díaz Leines, and J. Rogal, J. Open Source Softw. 4, 1824 (2019).
“Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations”, A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek, C. Somsen, J. Frenzel, J. Rogal, G. Eggeler, and R. Drautz, Phys. Rev. Mater. 3, 103606 (2019).
“Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion”, N. Wang, T. Hammerschmidt, J. Rogal, and R. Drautz, Phys. Rev. B 99, 094402 (2019).
“Maximum likelihood analysis of reaction coordinates during solidification in Ni”, G. Díaz Leines and J. Rogal, J. Phys. Chem. B 122, 10934 (2018).
“Origin of structural modulations in ultrathin Fe films on Cu(001)”, X. Zhang, T. Hickel, J. Rogal, and J. Neugebauer, Phys. Rev. Lett. 118, 236101 (2017).
“Atomistic insight into the non-classical nucleation mechanism during solidification in Ni”, G. Díaz Leines, R. Drautz, and J. Rogal, J. Chem. Phys. 146, 154702 (2017).
“Comparison of minimum-action and steepest-descent paths in gradient systems”, G. Díaz Leines and J. Rogal, Phys. Rev. E 93, 022307 (2016).
“Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations”, J. Duncan, A. Harjunmaa, R. Terrell, R. Drautz, G. Henkelman, and J. Rogal, Phys. Rev. Lett. 116, 035701 (2016).
“Solid state dimer method for calculating solid-solid phase transitions”, P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, J. Chem. Phys. 140, 174104 (2014).
“Perspectives on point defect thermodynamics”, J. Rogal, S.V. Divinski, M.W. Finnis, A. Glensk, J. Neugebauer, J.H. Perepezko, S. Schuwalow, M.H.F. Sluiter, and B. Sundman, Physica Status Solidi B 251, 97 (2014).
“The reweighted path ensemble”, J. Rogal, W. Lechner, J. Juraszek, B. Ensing, and P.G. Bolhuis, J. Chem. Phys. 133, 174109 (2010).
“Non-linear reaction coordinate analysis in the reweighted path ensemble”, W. Lechner, J. Rogal, J. Juraszek, B. Ensing, and P.G. Bolhuis, J. Chem. Phys. 133, 174110 (2010).