Materials Simulation & Modelling
We use simulation to design multifunctional materials and optimize processes related to renewables and energy efficiency
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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
Work with us!
Check out the TU/e Vacancies page for further opportunities within our group
Research Areas
News
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Meet some of our Researchers
Education
Check out all our courses
If you are interested in doing a project, graduating in the Molecular Simulation & Modelling group or participate in RASPA schools/workshops, please contact us!
Recent Publications
Our most recent peer reviewed publications
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Adeem Saeed Mirza,Mike Pols,Wiria Soltanpoor,Shuxia Tao,Geert H.L.A. Brocks,Monica Morales-Masis
The role of sulfur in sulfur-doped copper(I) iodide p-type transparent conductors
Matter (2023) -
Jinqui Liu,Chao Zhu,Mike Pols,Zhen Zhang,Fengrui Hu,Lin Wang,Chunfeng Zhang,Zheng Liu,Shuxia Tao,Min Xiao
Discrete Elemental Distributions inside a Single Mixed-Halide Perovskite Nanocrystal for the Self-Assembly of Multiple Quantum-Light Sources
Nano Letters (2023) -
Mriganka Singh,Maged Abdelsamie,Qihua Li,Tim Kodalle,Do Kyoung Lee,Simon Arnold,Davide R. Ceratti,Jonathan L. Slack,Craig P. Schwartz,Christoph J. Brabec
Effect of the Precursor Chemistry on the Crystallization of Triple Cation Mixed Halide Perovskites
Chemistry of Materials (2023) -
Ningyu Ren,Pengyang Wang,Junke Jiang,Renjie Li,Wei Han,Jingjing Liu,Zhao Zhu,Bingbing Chen,Qiaojing Xu,Tiantian Li
Multifunctional Additive CdAc2 for Efficient Perovskite-Based Solar Cells
Advanced Materials (2023) -
Jun Xi,Junke Jiang,Herman Duim,Lijun Chen,Jiaxue You,Giuseppe Portale,Shengzhong Liu,Shuxia Tao,Maria Antonietta Loi
On the Mechanism of Solvents Catalyzed Structural Transformation in Metal Halide Perovskites
Advanced Materials (2023)
Contact
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Visiting address
Olivia van HenegouwenFluxGroene Loper 195612 AP EindhovenNetherlands -
Visiting address
dr.h.c. Lise Demirmr. Brian Pierson DLamorehof7425EB CallantsoogNetherlands -
Postal address
ing. Julia Mol MPhilFluxP.O. Box 5135600 MB EindhovenNetherlands -
Teamlead
prof. Daan OemencsMarijn van der HeydenBillungstraat1339VJ Veenhuizen -
TeamleadHendrik Ciciliavan de Veldensteeg2521SZ Eerbeek
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Secretarybc. Isabel Ruijs DMulderhof8152BA Megen