Personal profile
Research interests
I am a Professor of Computational Materials Discovery at the Faculty of Physics, University of Vienna.
I work on the Chemistry and Physics of Surfaces and Interfaces. I employ theory and computational simulation methods with a focus on hybrid organic-inorganic interfaces, dynamics at surfaces, light-matter interaction at surfaces, theoretical spectroscopy, and atomistic materials discovery.
Education/Academic qualification
PhD in Theoretical Chemistry, Technische Universität München
1 Oct 2010 → 27 Jan 2014
Award Date: 27 Jan 2014
Diploma in Chemistry, Karl-Franzens-Universität Graz
1 Oct 2005 → 23 Jun 2010
Award Date: 23 Jun 2010
External positions
Professor of Computational Chemistry and Computational Physics, University of Warwick
4 Sept 2017 → …
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy -
SDG 12 Responsible Consumption and Production
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Collaborations and top research areas from the last five years
Projects
- 1 Active
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the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations (MC BETTERXPS)
Maurer, R. (Project Lead)
4/05/26 → 31/12/27
Project: Research funding
Publications
- 3 Article
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DSKO: Dancing through DFTB Parametrization
Samtsevych, A. (Corresponding author), Song, Y., van der Heide, T., Aradi, B., Hourahine, B., Maurer, R. J., Reuter, K., Scheurer, C. & Panosetti, C. (Corresponding author), 12 May 2026, In: Journal of Chemical Theory and Computation. 22, 9, p. 4379–4393 15 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
Hertl, N. (Corresponding author), Box, C. L. & Maurer, R. J. (Corresponding author), 22 Apr 2026, (E-pub ahead of print) In: Faraday Discussions. 20 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Vibrational Energy Dissipation in Noncontact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure
Hörmann, L. (Corresponding author) & Maurer, R. J. (Corresponding author), 27 Oct 2025, In: JACS Au. 5, 10, p. 5027-5038 12 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access
Prizes
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Royal Society of Chemistry Marlow medal
Maurer, R. (Recipient), 10 Dec 2025
Prize: Prize, award or honor
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Activities
- 5 Talk or oral contribution
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Chemistry by design with physics-informed machine learning
Maurer, R. (Invited speaker)
10 Dec 2025Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Ultrafast chemical dynamics at surfaces with physics-informed machine learning
Maurer, R. (Invited speaker)
18 Nov 2025Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Coarse-graining of electronic dynamics in nonadiabatic dynamics at surfaces
Maurer, R. (Invited speaker)
3 Nov 2025 → 5 Nov 2025Activity: Talks and presentations › Talk or oral contribution › Science to Science