Department of Applied Physics

Materials Simulation & Modelling

We use simulation to design multifunctional materials and optimize processes related to renewables and energy efficiency

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

Shuxia Tao

Computational Materials Physics

The Computational Materials Physics group of Shuxia Tao works on the understanding of the process-structure-property-performance…

Geert Brocks

Electronic Structure Materials

Sofia Calero

Molecular Simulation & Modelling

The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of…

Work with us!

Check out the TU/e Vacancies page for further opportunities within our group

Research Areas

Research Area

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.

Research Area

Perovskite solar cells

Perovskite solar cells are made of relatively new semiconductors: metal halide perovskites.

Research Area

Hybrid Nanomaterials

Combining different materials to improve their functionalities and performance is one of the challenges in materials science and technology.…

Research Area

2D materials

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.

Research Area

Water splitting

Reducing global greenhouse gas emissions calls for the development of renewable energy systems. Using solar and wind energy to…

News

July 1, 2022
Six TU/e researchers awarded prestigious Vidi grants
Heart valve implants, low-cost solar cells, and ways to predict degradation in oil paintings among the topics to receive NWO funding.
Read more
December 8, 2021
Solar-driven hydrogen production from water splitting
PhD-student Qiuhua Liang has explored the promising electrode materials for oxygen evolution by molecular modeling.
Read more
More news
Stable solar cells from perovskite
October 14, 2021
Image: Shutterstock
Why perovskite solar cells tend to segregate under the influence of light
May 11, 2021
Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters
January 28, 2021
The atomic structure of mixed FACsPbI3 perovskite, where it separates into two CsPbI3 (green region) and FAPbI3 clusters under light excitation.
Understanding the love-hate relationship of halide perovskites with the sun
July 10, 2020

Meet some of our Researchers

Full Professor

Sofia Calero

Postdoc

Jose Manuel Vicent Luna

University Researcher

Geert Brocks

Doctoral Candidate

Xiucheng Huang

Assistant Professor

Shuxia Tao

Doctoral Candidate

Botagoz Zhakisheva

Doctoral Candidate

Mike Pols

Doctoral Candidate

Sofia Apergi

Doctoral Candidate

Tijin Saji

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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