SAKTI LAB

Molecular Simulation Laboratory

Sakti Lab Waseda University


Our research focus on investigating chemical phenomenon by using computational and theoretical approaches at classical and quantum mechanical levels. We also develop a new method and model for designing new materials and molecules.  

Current research topics:
  1. Molecular dynamics simulations for Liquid Systems, including proton transfer, electrolyte chemistry, etc.
  2. Molecular dynamics simulations for Li-ion and Na-ion batteries development.
  3. Excited state calculations at density-functional tight-binding and density-functional theory levels.
  4. Computational Molecular and Material Design Environment (CMMDE) code, a set of Python code to decrease the barrier of learning computational chemistry. 
  5. Homogeneous and heterogeneous catalysts designs via computational approach. 
  6. Biomolecule simulations and drug discovery.
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