 | Julia Westermayr University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria julia.westermayr@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 |
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| Publications |
Fusion of multi-reference and single-reference data: Machine learning of excited states of tyrosine (submitted), (2020) 6. J. Westermayr, P. Marquetand Machine learning for electronically excited states of molecules (submitted), (2020) J. Westermayr, P. Marquetand Machine learning and excited-state molecular dynamics Mach. Learn.: Sci. Technol., (accepted), (2020), DOI: 10.1088/2632-2153/ab9c3e J. Westermayr, P. Marquetand Machine Learning for Nonadiabatic Molecular Dynamics In: Hugh Cartwright (ed) Machine Learning in Chemistry: The Impact of Artificial Intelligence Theoretical and Computational Chemistry Series, Royal Society of Chemistry, (in press), (2020), DOI: 10.1039/9781839160233-00076 3. J. Westermayr, M. Gastegger, P. Marquetand Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics J. Phys. Chem. Lett. 11, 3828-3834, (2020), DOI: 10.1021/acs.jpclett.0c00527 J. Westermayr, M. Gastegger, P. Marquetand Neural networks and kernel ridge regression for excited states dynamics of CH2NH+2: From single-state to multi-state representations and multi-property machine learning models Mach. Learn.: Sci. Technol. 1, 025009, (2020), DOI: 10.1088/2632-2153/ab88d0 J. Westermayr, F. A. Faber, A. S. Christensen, O. A. von Lilienfeld, P. Marquetand Machine learning enables long time scale molecular photodynamics simulations Chem. Sci. 10, 8100-8107, (2019), DOI: 10.1039/C9SC01742A J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand |