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Personal profile


"I use computer simulations to understand how electrons and ions interact with each other and how such interactions determine the formation, function and degradation of materials."


Research profile

Shuxia Tao is Assistant Professor of Computational Materials Physics at department of Applied Physics, TU/e. Her research interests lie in the development and application of atomistic and multiscale computational methods for simulating materials for energy conversion and storage. A key feature of all energy materials and technologies is their highly interdisciplinary nature, at the intersection of Chemistry, Physics, and Materials Science. Computational Materials Science is a powerful way to study the interplay of the chemistry and physics of materials, providing new insights into the relation of the atomistic details of materials with their performance.  Details of her research can be found at her group site: www.shuxiatao.com.

Academic background

With a Physical Chemistry background from Nankai University in China, Shuxia Tao started her PhD in 2007 at Department of Chemical Engineering and Chemistry, TU/e. There she learnt Computational Materials Science and earned her PhD in 2011 with a thesis on hydrogen storage in metal hydrides for battery applications. After a short career break to care for her children, from 2013 to 2016, she worked as a post-doctoral researcher at NWO physics institute NIKHEF for computational materials design for photodetectors. 

Since 2016, she leads a research group Computational Materials Physics at Department of Applied Physics, TU/e. Supported by several personal grants, CSER tenure track grant (2016), NWO START-UP (2019), NWO VIDI (2022), her group focuses on the devolepment of atomistic and multiscale computational methods for energy materials, currently with a main focus on novel semiconductors for harvesting solar energy. Her group is a part of Materials Simulation & Modelling (MSM) and she is a member of Center for Computational Energy Research (CCER) and Eindhoven Institute for Renewable Energy Systems (EIRES).

Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 7 - Affordable and Clean Energy
  • SDG 12 - Responsible Consumption and Production


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