 Univ.-Prof. Dr. Dr. h.c. Leticia González | - 2020 Almlöf-Gropen lecture 2020, University of Oslo, Norway (postponed due to Covid-19)
- 2020 Xingda Lectureship, Peking University (postponed due to Covid-19)
- 2019 Robert Bunsen-Lecture Prize, DBG (German Bunsen Society)
- 2019 Elected Member of the Austrian Academy of Sciences
- 2019 Prize for Excellent Research from the Spanish Royal Society in Chemistry (RSEQ) (see news in Angewandte Chemie)
- 2018 Fellow of the European Academy of Sciences
- 2018 Doctor Honoris Causa, by the Université de Lorraine, France
- 2018 Gauß Professorship, Göttingen Academy of Sciences and Humanities
- 2018 ChemPubSoc Europe Fellow (Class 2016/2017)
- 2018 Elected member of the International Academy of Quantum Molecular Sciences (IAQMS)
- 2015 Guest Professor at the Université de Lorraine, France
- 2014 Löwdin lecturer, Uppsala Universitet
- 2013 Gesellschaft Österreichischer Chemiker (GÖCH) Lecturer
- 2011 Dirac medal, "World Association of Theoretical and Computational Chemists"
- 2006 Visiting Scientist at Northwestern University, Evanston, IL, USA
- 2006 Heisenberg Stipendium, Deutsche Forschungsgemeinschaft (DFG)
- 2005 Guest Professorship Award, Berliner Frauenförderung
- 2005 SIGMA-ALDRICH Award for best Young Researchers, Spanish Royal Society of Chemistry, Spain
- 2005 Rosalind-Franklin Fellowship, Rijksuniversiteit Groningen, Netherlands (not accepted)
- 1999 Alexander von Humboldt Fellowship
- 1999 Best PhD Thesis year 1998/1999, Faculty of Sciences, Universidad Autónoma de Madrid
- 1995-1998 PhD Fellowship, Spanish Ministry of Sciences
- 1994-1995 PhD Fellowship, Universidad Autónoma de Madrid
- 1994-1995 Erasmus Scholarship
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 Dr. Sebastian Mai | - 2017 Karl-Schlögl Prize of the Austrian Academy of Sciences for best dissertation
- 2017 Loschmidt Prize of the Chemical-Physical Society Vienna for best dissertation
- Winner of a poster prize, STC2014
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 Priv.-Doz. Dr. Philipp Marquetand | - Postdoc scholarship of the DAAD (German academic exchange service)
- Faculty of chemistry award for outstanding dissertation (University of Würzburg)
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 Dr. Patrick Zobel | - 2014 Doctoral Fellowship Program of the Austrian Academy of Sciences (DOC-Stipendium der OAW)
- 2013 Dr. Sophie Bernthsen Award of the University of Heidelberg for excellent performance in the study of chemistry
- 2012 BASF scholarship of the ‘Excellence in Molecular Chemistry‘ program funded by the Institutes of Inorganic and Organic Chemistry of the University of Heidelberg
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 Dr. Jin Wen | - 2019-2021 Lise Meitner Fellowship Project M 2709-N28 "Molecular Dynamics Simulations in Molecular Motors" by Austrian Science Fund (FWF)
- IOCB Most Significant Publications Award 2015
- IOCB Postdoctoral Projects Fellowship Award 2013
- IOCB Postdoctoral Projects Fellowship Award 2012
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 Dr. Anna M. Wernbacher | - L´ORÉAL Austria fellowship
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 Nadja Katharina Singer | |
 Ludwig Schwiedrzik | |
 Moritz Heindl | - Winner of a poster prize, STC2019
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 Davide Avagliano | - 2018 MSCA-ITN LightDyNAmics fellowship
- 2017 Erasmus+ scholarship
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