Photo of Thomas Bligaard
20002020

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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.

Research:

https://publons.com/researcher/2815912/thomas-bligaard/publications/

Keywords

  • 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

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