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Chemical Reaction Design and Discovery Lab
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The lab designs new chemical reactions by connecting computation, information science, and experiment.
AboutAbout the lab
Creating chemical reactions by design, not by chance
The Chemical Reaction Design and Discovery Lab designs and discovers new chemical reactions by integrating computational science, information science, and experimental science.
Reaction development still relies on trial and error in experiments, and it can take decades to find a single groundbreaking reaction.
At ICReDD (Institute for Chemical Reaction Design and Discovery), the research center the lab belongs to, reaction pathways are first mapped out by computation, conditions are narrowed down to those worth trying using information science, and then they are verified by experiment.
Data obtained from experiments is fed back into computation, and the aim is for the three fields to work as one to refine methods for designing reactions.
Key terms
- Organocatalyst
- A mechanism in which an organic molecule itself, without any metal, serves as the catalyst to drive a chemical reaction
- Cheminformatics
- A field that collects and organizes chemical data by computer to predict the properties of substances and reactions
- Automated reaction path search method
- A method that uses computation to automatically map out the pathways molecules follow as they react
NewsLab news
Project Associate Professor Tsuji received the Encouragement Prize of the 2026 Molecular Chirality Awards
The Graduate School of Chemical Sciences and Engineering will establish a new "Chemical Reaction Design and Discovery Course (tentative title)" in April 2027
Associate Professor Jin was selected as one of the 2025 Rising Stars of Nanoscience by ACS Nanoscience Au
ResearchResearch themes
The lab designs and discovers chemical reactions by making full use of computational science, information science, and experimental science. Its work covers developing new reactions using organocatalysts, developing functional solid materials and organic molecules, predicting chemical reactions based on cheminformatics, and developing automated reaction path search methods and electronic state dynamics simulation methods.
View More ↗MembersFaculty
- Project ProfessorBenjamin List
- Project ProfessorSatoru Iwata
- Project ProfessorTsuyoshi Mita
- Associate ProfessorPavel Sidorov
- Associate ProfessorMingoo Jin
- Associate ProfessorMin Gao
- Associate ProfessorJulong Jiang
- Associate ProfessorNaoya Aizawa
- Project Associate ProfessorNobuya Tsuji
- Assistant ProfessorTomoko Akama
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Fluorescense Handful of light” Mateusz Urban / CC BY 4.0 (cropped)
- Related lab (Physical Chemistry Lab): “Nanoscale Plasmonic Resonator Structures ( )” National Institute of Standards and Technology / Public domain (cropped)
- Related lab (Quantum Chemistry Lab): “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Related lab (Theoretical Chemistry Lab): “Potential Energy Surface for Water” AimNature / CC BY-SA 3.0 (cropped)
- Related lab (Structural Chemistry Lab): “Human Oxy-Hemoglobin Protein” PDB code 2DN1 1.25 a resolution crystal structures of human haemoglobin in the oxy, deoxy and carbonmonoxy forms. Park, S.-Y., Yokoyama, T., Shibayama, N., Shiro, Y., Tame, J.R. (2006) J Mol Biol 360: 690-701 DOI: 10.1016/j.jmb. Image created using JSmol (Javascript) / CC0 (cropped)
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