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.
|Number of pages||4|
|Journal||Accounts of Chemical Research|
|Publication status||Published - 21 Mar 2017|
- De novo modeling