Emerging Trends in Computational Catalysis.

This session of Computational Catalysis is concerned with method of theoretical chemistry, computer programs, to calculate structure and properties of molecules and solids. Due to its high degree of accuracy, now-a-days it is widely used in different fields like designing of new drugs and materials, complementing the information obtained by chemical experiments, and predicting the hitherto unobserved chemical phenomena. Some highly research-oriented topics of this domain to be emphasized in the session are

  • Photocatalysis
  • Organocatalysis
  • Nanocatalysis
  • Homogeneous catalysis
  • Asymmetric catalysis
  • Small molecules catalysis
  • Electrocatalysis
  • Environmental catalysis
  • Organo-metallic catalyst
  • Structured catalyst
  • Theoretical modeling of catalytic reactions

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