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PhD Student

Brigitta Bachmair
University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

brigitta.bachmair@univie.ac.at
+43 1 4277 52760 / 73290

ORCID: 0000-0002-2346-7995
Focus Area
In our research, we develop methods for sampling pathways of chemical reactions that are initiated by the absorption of light. In particular, we investigate reactions that include rare events, which makes them occur infrequently on microscopic scale and thus it is challenging to simulate them. Our work aims at overcoming this issue by efficiently combining path sampling techniques for excited states and machine learning approaches with nonadiabatic chemical dynamics simulations. This project is part of the research platform ViRAPID.
Publications
    3. S. Polonius, O. Zhuravel, B. Bachmair, S. Mai
    LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution
    (submitted), (2023)

    2. M. M. Reiner, B. Bachmair, M. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    J. Chem. Theory Comput. 19, 1657–1671, (2023), DOI: 10.1021/acs.jctc.2c01088

    M. M. Reiner, B. Bachmair, M. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    arXiv:2208.00686 [physics.chem-ph], (2022), DOI: 10.48550/arXiv.2208.00686

    1. B. Bachmair, M. M. Reiner, M. Tiefenbacher, P. Marquetand
    Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations
    SPR Chemical Modelling 17, 178-200, (2023), DOI: 10.1039/9781839169342

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

fax: +43-1-4277-9527

email: office.theochem@univie.ac.at

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