Personal profile
Research
I am a mathematician working in geometric topology and mathematical chemistry with an interest in the geometry and topology of spatial structures.
My research explores how shapes define material properties, contributing method development in computational chemistry and materials science using tools from geometry and topology and discrete math. In particular, I study nanoporous materials such as metal-organic frameworks and zeolites, as well as solid-state electrolytes for energy applications. In turn, these applications motivate questions on braids, entanglements in spatial graphs and their embeddings in surface.
- We are part of the Center for Topology, Algebra, and their Applications, the Amsterdam Sustainability Institute, and of the NWO DIAMANT cluster.
I am the Director of the mathematics graduate school and the Confidential Counsellor Academic Integrity Faculty of Science.
Current research projects:
- Topology of molecular braids (NWO M1 grant)
- Geometrical/topological analysis of scalar fields for mass transport (paritally funded by Center of Interdisciplinary Mathematics Uppsala)
- Exploring 3D dynamics with welded braid groups (Horizon Europe)
- Collaborator on NWA Emergence Consortium (Project WP4.3: Intelligent matter; Project WP4.4: Phase transitions in active matter)
Together with Magnus Botnan, I am organising the Dutch Applied Topology days. Next edition: 18.06.2026
We organise the Workshop on Spatial Structures 21-25.09.2026. (Registration deadline 1 August)
Group members:
- Riya Dogra PhD student working on the topology of molecular braids.
- Hannes Gustafsson PhD student co-supervised with Amber Mace (Uppsala Universitet) developing a cost-efficient multi-scale model for diffusion in crystalline materials.
- Hannah Rocio Santa Cruz Baur joint CTA^2 postdoc working on applied topology
- Stavroula Makri ERC Marie Curie postdoc working on welded braids on 3D dynamics
Alumni:
- Fabio Buccoliero graduated 2025 with a PhD thesis titled Cellular embeddability, properties and symmetries of leveled spatial graphs
Possible master thesis topics, contact me if you are interested (ideally at the begin of your master studies):
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- Studying knots formed from DNA in Bacteriophages
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Are all knotless leveled spatial graphs primitive?
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Deriving counts for independent sets in periodic graphs from their fundamental domain to predict grand ensemble quantities for simulating methane storage.
- Contributing to the development of a computational framework to analyse potential energy surfaces (also suitable for MSc CS)
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Constructing filtrations on (periodic) graphs. To make the PH framework available to them.
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Setting-up and testing persistent homological computations for computing topology-based descriptors for materials.
Teaching
Teaching 2025\2026:
Topology for BSc Mathematics
Linear Algebra for BSc Mathematics and BSc Econometrics
Linear Algebra at AUC
In Amsterdam, I taught so far
- Differential Topology for BSc Mathematics
- Mathematics 2 for BSc Creative Technology
- Mathematics 3 for BSc Creative Technology
- Calculus at AUC
- Calculus for mechanical engineering and Linear Algebra & Calculus 2 for BSc Mechanical Engineering for BSc Mechanical Engineering
- Calculus 2 for BSc Business Analytics
- Mentored several 1st year projects for BSc Mech Engs (developing a mechanical cutter for under water pipes, designing power plants)
- Mentored 2nd year student projects for BSc Mech Engs (diagnostics and maintainance of the grinders in coffee machines)
- Supervised seven 2nd year BSc Mathematics projects (Graph theory in Chemistry, tuning systems in music, geometric knot invariants)
- Supervision BSc Mathematics bachelor project on Braids in neuro science
- Supervision BSc Mathematics bachelor project on Cayley graphs
- Supervision BSc Mathematics bachelor project on Analysing relations between musical scales and cycles using filtered point symmetry
- Co-Supervision BSc Mathematics bachelor project on detecting symmetries of crystals using persistence homology based machine learning
- Co-supervision master projects in MSc Business Analytics (Inventory level planning for Bols; Gate scheduling for Schiphol airport; Assortment planning at IKEA; Optimizing inventory management for Campina Friesland)
Previously,
I have taught or assisted the following courses
- Differential equations
- Algebraic topology
- Linear algebra and Geometry
- Metric spaces and Topology
- Mathematical Analysis 1
- Mathematical Analysis 2
- Quantitative methods of data analysis
- Linear algebra for engineers
- Mathematical analysis and Calculus for engineers
Reviewing for:
- Discrete & Computational Geometry
- Canadian Journal of Mathematics
- Inverse Problems
- Proceedings of the Royal Society A
- Journal of the Royal Society Interface
- Journal of Physics A: Mathematical and Theoretical
- Nature Communications
- New Journal of Chemistry
- Frontiers in Chemistry (section Physical Chemistry and Chemical Physics)
- The Journal of Chemical Physics
- The Journal of Physical Chemistry Letters
- Langmuir
- Materials Advances
- Materials research express
- Acta Crystallographica Section A
- Biomedical Physics & Engineering Express
- Journal of the Royal Society Interface
Service previously at the VU Amsterdam:
- VPR committee (outreach, communication, open days, webmaster, etc)
- Management team Mathematics department
- Social events committee Mathematics department
- A couple of PhD examination committees
Personal information
I was born and raised in Berlin, Germany. Before coming to Amsterdam, I lived in Switzerland, Austria, England, Japan (for a summer research stay), South Africa, and Germany. My scientific CV:
- Since 2019 Assitant professor at Vrije Univeriteit Amsterdam (tenured 2022)
- 2015-2019 Postdoc at EPFL Valais/Wallis in Berend Smit's molecular simulations group (chemistry/chemical engineering department)
- 2015 PhD from Imperial College London (Geometric topology, some modelling in topological cystallography)
- 2009 Diplom Mathematics from TU Berlin (Differential topology, master thesis on Gravitational lensing joined with Astronomy)
- 2006 Vordiplom Physics from TU Berlin
In a parallel life I graduated in
- 2007 Diplom Music Pedagogics from UdK Berlin (thesis on mathematial music theory, and on the theory and pedagogics of musical temperaments)
and worked as instrumental teacher and general music educator at the Musikschule Fanny Hensel Berlin (2007-2009) and at the Keiskamma Music Academy in Hamburg, South Africa (for 6 months in 2010). I taught recorder in groups and individually, gave ensemble lessons, taught music theory, history, and improvisation. My students won the Grahamtown Eisteddfod and we toured South Africa in concert. I won the first price of the South African "Rising star" music competition. After returning to Europe, I co-founded a recorder ensemble. We were awarded a Yehudi Menuhin fellowship 2011-2015 and performed in concerts.
Ancillary activities
No ancillary activities
Ancillary activities are updated daily
Keywords
- QA Mathematics
- geometric topology
- low dimensional topology
- topological graph theory
- periodicity in 3 space
- spatial graphs
- topological data analysis
- Q Science
- mathematical chemistry
- energy materials
- QD Chemistry
- porous materials
- zeolites
- metal organic frameworks
- reticular chemistry
- crystallography
- mass transport
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
Fingerprint
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Collaborations and top research areas from the last five years
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Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Gustafsson, H., Schwarz, F., Smolders, T., Barthel, S. & Mace, A., 23 Sept 2025, In: Journal of Chemical Theory and Computation. 21, 18, p. 8669-8682 14 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Linking number of grid models
Barthel, S. & Kotorii, Y., 3 Jun 2025.Research output: Working paper / Preprint › Preprint › Academic
File33 Downloads (Pure) -
Capturing Global Features of Crystals from Their Bond Networks
Ai, Q., Khan, S. T., Barthel, S. & Moosavi, S. M., 2025, Contributions to ICLR 2025 Workshop AI4MAT: [Proceedings]. ICLR, p. 1-12 12 p.Research output: Chapter in Book / Report / Conference proceeding › Conference contribution › Academic › peer-review
Open Access -
Thermal transport mechanisms in ZIFs
Zhang, X., Barthel, S., Li , Y., Smit, B. & Cabriolu, R., 2025, In: Nature Communications. 16, p. 1-6 6 p., 11682.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access -
Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces
Schwarz, F., Barthel, S. & Mace, A., 10 Dec 2024, In: Chemistry of Materials. 36, 23, p. 11359-11376 18 p.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access
Courses
Datasets
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TuTraSt: TUnnel and TRansition STate search algorithm
Barthel, S. (Creator) & Mace, A. (Creator), GitHub, 22 Apr 2019
Dataset / Software: Software
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Generating carbon schwarzites via zeolite-templating
Braun, E. (Creator), Lee, Y. (Creator), Moosavi, S. M. (Creator), Barthel, S. (Creator), Mercado, R. (Creator), Baburin, I. A. (Creator), Proserpio, D. M. (Creator) & Smit, B. (Creator), Materials Cloud, 31 Jul 2018
DOI: 10.24435/materialscloud:y6-yk
Dataset / Software: Dataset
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Data and Code for "Thermal Transport Mechanisms in ZIFs"
Zhang, X. (Creator), Barthel, S. (Creator), Li, Y. (Creator), Smit, B. (Creator) & Cabriolu, R. (Creator), Zenodo, 17 Oct 2025
Dataset / Software: Software
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TuTraST data for methane diffusion in IZA structures
Mace, A. (Creator), Barthel, S. (Creator) & Smit, B. (Creator), Materials Cloud, 11 Mar 2019
DOI: 10.24435/materialscloud:45-h1
Dataset / Software: Dataset
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DORI reveals the influence of non-covalent interactions on covalent bonding patterns in molecular crystals under pressure
Meyer, B. (Creator), Barthel, S. (Creator), Mace, A. (Creator), Vannay, L. (Creator), Guillot, B. (Creator), Smit, B. (Creator) & Corminboeuf, C. (Creator), Materials Cloud, 6 Feb 2019
DOI: 10.24435/materialscloud:5d-gj
Dataset / Software: Dataset