We advance materials discovery by uniting molecular simulation, data science, and AI. Through rigorous modeling, high-quality data, and holistic digital platforms, we accelerate breakthroughs in reticular chemistry and carbon capture, creating tools with real-world impact.
Research topics
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We use advanced computer simulations to understand how new materials work at the atomic level. This helps us predict important properties—such as how they hold heat, absorb gases, or move water—before we make them in the lab.
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We combine large datasets with modern AI methods to identify which materials are most promising for a given job. Instead of testing thousands of materials experimentally, we let AI narrow the search to the most useful ones.
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We synthesize and characterize new materials—such as bright, tunable luminescent compounds—to explore their properties experimentally and connect them to our simulations and AI models.
Our key projects
A unified platform linking material properties, process design, TEA and LCA to identify optimal CO₂-capture sorbents for real source–sink pairs.Used across >60 global case studies for system-level decisions.
Heriot-Watt University, ETHZ, UC Berkeley, ENS Paris
Using data-driven MOF screening, we identified robust CO₂-binding “adsorbaphores” resistant to humidity. Led to synthesis of Al-PMOF and Al-PyrMOF, which outperform commercial sorbents under wet conditions.
Heriot-Watt University, UC Berkeley
Fine-tuning large language models enables accurate prediction of materials properties and even inverse design with minimal data. Demonstrated across molecules, alloys and MOFs; surprisingly outperforms specialized ML in low-data regimes.
Our results and highlights
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2 articles in Nature
2
Highly Cited Researcher in the field of Cross-Field – 2025
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SNFS Advanced grant
4
DePOLY is a spin off from LSMO
Team & talents
Lab team size
16-18 people
Skills developed by the scientific team
AI, molecular simulation, MOF synthesis
Regional and social impacts
1
Fundamental research
Perspectives and challenges
Main opportunities
Develop AI-drivent materials design
Future Partnerships
Heriot-Watt Univeristy
School of Engineering
Process and energy system engineering
Prof. François Maréchal
Industrial Process and Energy Systems Engineering (IPESE)
Electrochemical Engineering
MER Jan Van herle
GEM Group of Energy Materials (STI-SCI-JVH)
Laboratory of Materials for Renewable Energy (LMER)
Prof. Andreas Züttel
Laboratory of Materials for Renewable Energy (LMER)
The research spans from fundamental science to applied research in the domaine of renewable energy storage by means of hydrogen and its derivatives. Investigation of reaction mechanism especially for hydrogen interacting with metals and carbon as well as analysis of energy systems in order to substitute fossil fuels with renewable energy. Search for new creative and innovative solutions and working beyond the obvious.
Research topics
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Interaction of hydrogen with metals, hydrogen intercallation and structure of hydrides.
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Reduction of CO2 and carbon hydrates with hydrogen, synthetic hydrocarbons as sustainable fuels for the future renewable energy economy.
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Analysis of the technical requirements and economic impacts of renewable energy systems.
Our key projects
Metal hydride storage
In collaboraion with several Korean groups and GRZ Technologies a energy storage system is developed consisting of an electrolyzer from Korea and a metal hydride storage system from Switzerland. New hydrides based on bcc alloys allow to almost double the hydrogen storage density.
1 MW methanation reactor demonstration
In collaboration with Gaznat a new type of methanation reactor was developed that allows to convert 99.6% of CO2 to methane in one step. A new high performance catalyst was developed, analyzed and optimized.
Feasibilty study for SAF
The potential production pathways for sustainable aviation fuels have been analyzed in detail for the determination ofthe four most important citeria, i.e. the efficiency, the space requirement, the investment cost and the cost of the fuel.
Our results and highlights
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Publications on hydrides are the most cited in the field. Significant contributions hydrogen interaction with nanomaterials, metals and carbon.
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Watt d’Or award, Hydrogen and Energy award
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Long term international collaborations with leading groups in China, Japan, Korea, USA, and several European countries that led to many publications.
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A series of patents on hydrides, catalysts, analytical techniques and applications are used in industry.
Team & talents
Lab team size
The team consists of 4 post docs, 9 PhD students and 2 to 5 internship students
Introducing a specific team member
Several former group members are now professors e.g. Wen LUO at Shanghai University or Emanuele MOIOLI at Poletechnico in Milano. Several group members have successfully created companies e.g. Noris GALLANDAT GRZ Technologis SA and Cedric KOOLEN SCIDENTIFY SA.
Skills developed by the scientific team
The learn to work not only on scientific interesting research topics but also to work on relevant scintific challenges and to produce valuable results beyond measurements.
Regional and social impacts
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Renewable energy storage is the key technology needed in order to substitute the fossil fuels with renewables. The development of new new materials and technologies as well as the science directly serve the society.
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The increasing contribution of renewable energy to the energy mix is a key topic in Valais. New technologies create new activities, work and prosperity.
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The energy transition to renewables is also a transition of the energy market. The economy profits from the knowledge created about the future technologies.
Perspectives and challenges
Priority 1
Hydrogen in metals and the properties of hydrides
Priority 2
Sustainable aviation fuels from biological oil
Priority 3
Riority 3: Hydrogen conversion technologies
Main challenges
Focus on the promotion of natural intelligence to avoid substitution with artificial intelligence and spend time for the most relevant topics.
Future Partnerships
Increase the collaboration with China and concentrate on the best Chinese research groups to profit from the synergies and create mutual success.
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