INVENTING MATERIALS TO MEET TODAY'S ENERGY AND ENVIRONMENTAL CHALLENGES
The Materials Simulation & Modelling Group (MSM) in the Department of Applied Physics uses high-performance computers to simulate materials that potentially revolutionize renewable energy and green technology. We develop and apply both quantum and classical methods, together covering a comprehensive multiscale approach to studying materials and complex molecules from the atomistic scale to the nanoscale. Systems we currently focusing on include, but are not limited to, porous materials, novel semiconductors and hybrid nanomaterials. These are exciting materials that have a lot to offer. However, to establish unique relations between chemical composition, physical properties and their functionalities in the final application is still a chimera. Our motivation is to use theoretical analysis and computer modelling to “invent” materials that meet the current energy and environmental challenges of our society.
Our PRINCIPAL INVESTIGATORS
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Check out the TU/e Vacancies page for further opportunities within our group
Research Areas
News
Meet some of our Researchers
Recent Publications
Our most recent peer reviewed publications
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Understanding the role of open metal sites in MOFs for the efficient separation of benzene/cyclohexane mixtures
Separation and Purification Technology (2024) -
The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation
Separation and Purification Technology (2024) -
Defects in Halide Perovskites
ACS Energy Letters (2024) -
Computing solubility and thermodynamic properties of H2O2 in water
Journal of Molecular Liquids (2024) -
Solution Aging Promotes the Formation of Hexagonal Polytypes in Mixed-Cation/-Halide Perovskites
Chemistry of Materials (2024)
Contact
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Visiting address
FluxGroene Loper 195612 AP EindhovenNetherlands -
Visiting address
FluxGroene Loper 195612 AP EindhovenNetherlands -
Postal address
FluxP.O. Box 5135600 MB EindhovenNetherlands -
Teamlead
Sofia Caleros.calero@ tue.nl -
Teamleads.calero@ tue.nl
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Secretarym.j.a.m.rodenburg@ tue.nl