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Computation and Molecular Engineering

Computation & Molecular Modeling involves the development of novel chemical and biochemical processes, fabrication of multifunctional nanostructured materials, formulation of efficient therapeutic agents, production of renewable fuels, design on intelligent biosensors, and improvement of water and air quality.

Current research interests include:

  • Time-dependent DFT
  • Electronic properties of materials
  • Light-harvesting materials
  • Statistical and quantum mechanics
  • Molecular and coarse-grained modeling
  • Chemicals and materials by design

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