A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

Carl Poree, Franziska Schoenebeck (Corresponding)

Research output: Contribution to journalReview articlepeer-review

Abstract

Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.
Original languageEnglish
Pages (from-to)605-608
Number of pages4
JournalAccounts of Chemical Research
Volume50
Issue number3
DOIs
Publication statusPublished - 21 Mar 2017

Keywords

  • Catalysis
  • Catalysts
  • De novo modeling
  • Ligands
  • Reactivity

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