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Keywords:

  • alcohols;
  • alkenes;
  • biomass;
  • density functional calculations;
  • zeolites
Thumbnail image of graphical abstract

Computational chemistry can be used to unlock the door to mechanisms of industrially important reactions. On p. 101 the reaction mechanisms of transformation of ethanol over zeolite serving as a nanometer-sized chemical reactor are unraveled by J. Limtrakul et al. using an advanced DFT approach.