Julia Westermayr
University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

julia.westermayr(at)univie.ac.at
+43 1 4277 52766
Focus Area
The focus of my work is the development of artificial neural network potentials and their implementation into our own ab-initio molecular dynamics program SHARC (Surface Hopping including ARbitrary Couplings). By running molecular dynamics with the SHARC program, we are currently investigating the first step of the underlying mechanism of dityrosine crosslinking.
Awards & Prizes
  • 2019 Best Poster Award ISTCP-X
  • University of Vienna Uni:docs Fellowship

Publications
  1. J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
    Machine learning enables long time scale molecular photodynamics simulations
    Chem. Sci. 10, 8100-8107, (2019), arXiv:1811.09112 [physics.chem-ph]

Oral and Poster Communication
  1. J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, P. Marquetand
    Machine Learning Photoinduced Dynamics: Ab-initio Accuracy on Nanosecond Time Scales
    55th Symposium on Theoretical Chemistry (STC), Rostock (Germany)
    23.09.2019-26.09.2019
  2. J. Westermayr, F. A. Faber, A. S. Christensen, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, O. A. von Lilienfeld, P. Marquetand
    Machine learning for excited state dynamics: fitting multi-dimensional potentials for energies, forces and couplings
    17th Central European Symposium on Theoretical Chemistry (CESTC), Burg Schlaining (Austria)
    09.09.2019-12.09.2019
  3. J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, P. Marquetand
    Excited-state machine learning molecular dynamics simulations on nanosecond time scales
    10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X), Tromsø (Norway)
    11.07.2019 - 17.07.2019
  4. J. Westermayr, M. Gastegger, M. F. S. J. Menger, S. Mai, L. González, P. Marquetand
    Machine learning for excited state molecular dynamics
    34th Winter School in Theoretical Chemistry, Helsinki (Finland)
    11.12.2018
  5. J. Westermayr, L. González, P. Marquetand
    Neural networks trained on ab-initio data for executing surface hopping molecular dynamics
    54th Symposium on Theoretical Chemistry (STC 2018), Halle an der Saale (Germany)
    17.09.2018 - 20.09.2018
  6. J. Westermayr, L. González, P. Marquetand
    Neural Networks trained on ab-initio data for prediction of surface hopping molecular dynamics
    Gordon Research Seminar and Gordon Research Conference, Vermont (USA)
    22.07.2018 - 27.07.2018
  7. J. Westermayr, L. González, P. Marquetand
    Excited state molecular ynamics ith neural networks
    CECAM Workshop: Machine learning at interfaces, Lausanne (Switzerland)
    04.06.2018 - 08.06.2018

Journal Covers
  1. Chem. Sci. 10, 8273-8273