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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Research Areas
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Recent Publications
Our most recent peer reviewed publications
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Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA2Pb(I1-xBrx)4
ACS Energy Letters (2023) -
Ammonia and water in zeolites
Separation and Purification Technology (2023) -
Compound Defects in Halide Perovskites
Journal of Physical Chemistry C (2023) -
Evaluation of ZIF-8 flexible force fields for structural and mechanical properties
Microporous and Mesoporous Materials (2023) -
Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles
Journal of Chemical Information and Modeling (2022)
Contact
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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