The mission of ICReDD is the design and discovery of chemical reactions to enable humanity to purposefully craft chemical reactions to any design. We use computational science, information science, and experimental science to develop new methods, new materials, and new applications across all fields where chemical reactions are important.

In particular, we have been developing the “Artificial Force-Induced Reaction” (AFIR) method that allows the exploration of the full chemical reaction network to discover unknown paths to desired products. The method can be applied to a wide range of reactions such as organic synthesis reactions, photoreactions, nanoparticle catalysts, heterogeneous catalysts, and phase transition reactions. The huge amount of data produced by the method needs to be managed by advanced information technology methods such as path enumeration, data mining, and machine learning that help to pinpoint promising reaction pathways. This approach is complemented by experimental chemists from a variety of fields who verify the proposed reactions, develop new experimental methods, and develop the applications.

Here we introduce our recent Research News, and introduce our main Research Topics.