Institute of Organic Chemistry, RWTH Aachen University , Landoltweg 1, 52074 Aachen, Germany.
Acc Chem Res. 2017 Mar 21;50(3):605-608. doi: 10.1021/acs.accounts.6b00606.
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.
高效和选择性催化是化学的核心，使具有巨大社会和技术影响的分子和材料的合成成为可能。现代的计算机工具应该使我们能够比以往任何时候都更快、更好地开发新的催化剂；本文讨论了计算催化剂设计的可行性和潜力。
