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Chemistry Computational Surface Chemistry Group

Julia Westermayr

Julia

Postdoctoral research fellow

I am a postdoctoral research fellow developing machine learning models to study photoplasmonic catalysis since Oct. 2020. My main goal is to enable computationally efficient and accurate nonadiabatic dynamics simulations by decoupling the costs of accurate quantum chemistry calculations from the dynamics simulations. Therefore, I aim to fit potential energy surfaces, forces, and related properties (dipole moments, nonadiabatic coupling vectors, electronic friction tensors,...) of molecules and materials based on first principle reference data.

10/2020 -
present

Postdoctoral
research
fellow

University of
Warwick

Funding:

  • UKRI Future Leaders Fellowship (Assoc.-Prof. Dr. Reinhard Maurer)

  • FWF Schrödinger fellowship, project: Deep-learning enhanced photoplasmonic catalysis of CO2

10/2017 -
09/2020

09/2019 - 09/2020

PhD student


Assoc. Phd
Student

University of Vienna


MolTag (FWF)

  • PhD Thesis Title "Machine Learning for Excited-State Molecular Dynamics

  • Funding: uni:docs

  • Supervisor: Priv.-Doz. Dr. Philipp Marquetand, Univ.-Prof. Dr. Dr. h.c. Leticia González

2012 -
2017

BSc. and MSc.

University of
Vienna
  • Master Thesis Title "Modern UV-induced polymerization approaches for synthesizing Escherichia coli molecularly imprinted polymers"
  • Supervisor: Univ.-Prof. Dr. Peter Lieberzeit