Functions:
- Scientific Advisory Board of the Max Planck Institute for Coal Research (2018-2023)
- Guest Editor for the 2019 Bunsendtagung themed issue of the Bunsen-Magazin
- Member of the International Academy of Quantum Molecular Science (IAQMS) (since 2018)
- Member of the Advisory Board of IMAMPC 2019
- International Advisory Committee of the ISTCP 2019
- National representative of the IUPAC, Physical and Biophysical Chemistry Division (since 2015)
- International Advisory Committee of WATOC 2020
- Board member of the Arbeitsgemeinschaft Theoretische Chemie, spokeswoman (2017-2019)
- Board member of the Arbeitsgemeinschaft Theoretische Chemie, vice spokeswoman (2015-2017)
- Member of the Editorial Advisory Board of ChemPhotoChem (since 2015)
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Editorial Board of Chem. Phys. Lett. (Elsevier) since 2012, Chemical Monthly (Springer) since 2012, Theoretical Chemical Accounts (Springer) since 2013 and ChemPhysChem (Wiley) from 2015
- Board member of the Chemisch-Physikalische Gesellschaft (2015-2016)
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Member of the Board of Directors of the „International Society for Theoretical Chemical Physics“ since 2012
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Member of the advisory board at two international conferences (Femtochemistry, ESPA)
- Organization of the 50. Symposium on Theoretical Chemistry 2014
- Co-organization of COST Workshops for CM702 (Bordeaux 2007, London 2008, Dresden 2009, Creta 2010, Debrecen 2011, Cluj 2012)
- Co-organization of COST Workshops for CM1201 (Vienna 2013, Jena 2014, Lund 2014)
- Austrian delegate in the Management Committee of the COST Action CM1305 “Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio)”, (since 2014)
- Austrian delegate in the Management Committee of the COST Action CM1204 “XUV/X-ray light and fast ions for ultrafast chemistry (XLIC) “, (since 2012)
- Austrian delegate in the Management Committee of the COST Action CM1202 “Supramolecular photocatalytic water splitting (PERSPECT-H2O)” Leader of Workgroup 4 (since 2012)
- Member of the Fakultätskonferenz (Advisory body of the Faculty of Chemistry) at the University of Vienna (since 2012)
- Editorial board of Chem. Phys. Lett. (Elsevier), Theoretical Chemical Accounts (Springer) and Chemical Monthly (Springer)
- Evaluation of scientific projects for the Deutsche Forschungsgemeinschaft (DFG), the National Science Foundation (NSF), the Spanish Ministry of Science and Education (MEC), and the Wiener Wissenschafts-, Forschungs und Technologiefonds (WWTF)
- Referee in international scientific journals (Angewandte, PNAS, JACS, JPC, JCP, PCCP, CPL, CPC, CP, TCA, JCC, JCTC, etc)
- Committee member in charge of admission students for the MSc Computational Science (Mitglied der Zulassungs- und Beratungskommission M.Sc. Computational Science) at the Friedrich-Schiller-Universität Jena (2008-2011)
- Committee member in charge of students evaluation (Mitglied des Prüfungsausschusses für Chemie-Diplom) at the Friedrich-Schiller-Universität Jena (2007-2011)
- Committee member to appoint new Professors in Chemistry, Physics and Informatics (Mitglied von Berufungskomissionen in Chemie, Physik und Informatik) at the Friedrich-Schiller-Universität Jena (2007-2011) and University of Vienna (2014)
- German delegate in the Management Committee of the COST Action CM702 “Chemistry with ultrashort pulses and free-electron lasers (CUSPFEL)”. Leader of Workgroup 3 (2008-2012)
Memberships:
- GDCh, Gesellschaft Deutscher Chemiker
- GÖCh, Gesellschaft Österreichischer Chemiker
- RSEQ, Real Sociedad Española de Química (Spanish Royal Chemical Society)
- DHV, Deutscher Hochschulverband
- UPV, Österreichischer Universitätsprofessor/innenverband
- DPG, Deutsche Physikalische Gesellschaft
- AGTC, Arbeitsgemeinschaft Theoretische Chemie
- CPG, Chemisch-Physikalische Gesellschaft
- IUPAC, International Union of Pure and Applied Chemistry
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