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

Overview

Journal Acc Chem Res

Specialty Chemistry

Date 2017 Sep 26

PMID 28945392

Citations 23

Authors

Carl Poree

Franziska Schoenebeck

Affiliations

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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.

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