Computer-Aided Molecular Design of Catalysts Based on Mechanism and Structure
Dai‐Wei Liao, Zunnan Huang, Yin-Zhong Lin, Huilin Wan, Hongbin Zhang, Khi-Rui Tsai · Journal of Chemical Information and Computer Sciences · 1996
A bridge theory including a mathematical expression for the process of catalysis is proposed. A catalytic reaction can be expressed as ||reactant matrix|| × ||bridge matrix|| = ||product matrix||. The physicochemical bases of computer-aided molecular design of catalysts are discussed. Five variations on both structure and mechanism are identified as important in the process of catalyst design. An expert system of molecular design of catalysts (ESMDC) including a knowledge base and a reasoning scheme has been developed and is described.