If you made any changes in Pure these will be visible here soon.

Personal profile


"I use computer simulations to understand how electrons and atoms 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 in the area of materials for energy conversion and storage technologies. A key feature of almost 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 device performances.  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.

With two prestigious personal grants, CSER tenure track grant in 2016 and NWO START-UP grant in 2019, she established her research group Computational Materials Physics at Department of Applied Physics, TU/e. Her research focuses on the devolepment of atomistic and multiscale computational methods and their application in energy materials. 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


Dive into the research topics where Shuxia Tao is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
  • 1 Similar Profiles


Recent external collaboration on country/territory level. Dive into details by clicking on the dots or