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Personal profile



My research goals are to understand and to design functional materials through the use of atomic-scale computer simulations and to establish the tools to do so. The methodologies I utilize are primarily machine learning, quantum mechanics, density functional theory, numerical analysis, statistical mechanics, micro kinetic modeling, and rate theory.



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


  • User defined:
  • Machine learning/AI
  • Materials Design
  • Heterogeneous Catalysis
  • Density Functional Theory
  • Statistical Mechanics
  • Micro Kinetic Modelling
  • Rate Theory
  • Optimization Algorithmus
  • Surface Science
  • Exchange-correlation Functionals
  • Numerical methods and algorithms


Dive into the research topics where Thomas Bligaard is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years

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