Professor Maija Kukla

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The primary research focus of our research group concerns with aspects of theoretical modeling and simulations of a wide range of materials and their properties. The scientific objective of the research is the development of a first-principles understanding of the structure and behavior of materials under a range of equilibrium and extreme conditions using computational procedures that yield design, composition, synthesis, and processing recipes required for developing advanced functional materials with prescribed properties for use in modern science and technology applications.

Particular projects include:

  • Energetic molecular materials
  • Complex oxides and perovskites
  • Interfaces of metal clusters and high explosives
  • Crystalline defects, including point structural defects, electronic defects, surfaces, and interfaces
  • Development of computational methods based on ab initio and multiscale techniques