Computational modeling of 4d and 5d transition metal catalysts

Research output: Chapter in Book/Report/Conference proceedingChapter


The 4d and 5d transition metals are widely used in today's society both within and outwith catalysis. The wide and varying scope of their chemistry can present a challenge for the computational modeling of such species. These challenges include small band gaps, access to a large amount of oxidation states, and relativistic effects amongst others. This chapter details a range of computational methods, how they have been used to model 4d and 5d transition metals and also how they can overcome the aforementioned challenges. In addition, the visualization and interpretation of results is also discussed.
Original languageEnglish
Title of host publicationReference Module in Chemistry, Molecular Sciences and Chemical Engineering
Place of PublicationAmsterdam
Number of pages43
ISBN (Electronic)9780124095472
Publication statusE-pub ahead of print - 23 Feb 2023


  • 4d metals
  • 5d metals
  • ab initio
  • catalysis
  • challenges of modeling transition metals
  • computational modeling
  • density functional theory
  • electronic structure
  • machine learning
  • semi empirical
  • transition metals


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