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
Computational Materials Physics
The Computational Materials Physics group of Shuxia Tao works on the understanding of the process-structure-property-performance…
Electronic Structure Materials
Molecular Simulation & Modelling
The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of…
Porous Materials & Complex Molecules
We aim at the study and rational design of multifunctional porous materials and complex molecules to meet the European Green Deal.
Perovskite solar cells
Perovskite solar cells are made of relatively new semiconductors: metal halide perovskites.
Combining different materials to improve their functionalities and performance is one of the challenges in materials science and technology.…
Two-dimensional (2D) materials comprise a network of atoms bonded in a sheet of only a few atoms thick, and micron-size in-plane dimensions.
Reducing global greenhouse gas emissions calls for the development of renewable energy systems. Using solar and wind energy to…
Meet some of our Researchers
Jose Manuel Vicent Luna
Our most recent peer reviewed publications
Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA2Pb(I1-xBrx)4ACS Energy Letters (2023)
Ammonia and water in zeolitesSeparation and Purification Technology (2023)
Compound Defects in Halide PerovskitesJournal of Physical Chemistry C (2023)
Evaluation of ZIF-8 flexible force fields for structural and mechanical propertiesMicroporous and Mesoporous Materials (2023)
Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-PrinciplesJournal of Chemical Information and Modeling (2022)
Visiting addressFluxGroene Loper 195612 AP EindhovenNetherlands
Postal addressFluxP.O. Box 5135600 MB EindhovenNetherlands
TeamleadSofia Caleros.calero@ tue.nl