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Yanai Lab
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A theoretical chemistry lab that predicts the properties and reactivity of molecules using quantum chemical calculations.
AboutAbout the lab
Exploring how molecules change through the action of electrons.
The Yanai Lab conducts theoretical research that analyzes and predicts the chemical properties and reactivity of molecules, using quantum chemical calculation methods as its core technology.
From the viewpoint that chemical change is fundamentally brought about by the action of electrons, the lab explores its mechanisms and principles.
The lab also aims to establish advanced theories and algorithms for this purpose and to provide theoretical tools useful for creating transformative molecules.
The lab is one of the research groups of the Institute of Transformative Bio-Molecules (ITbM).
Key terms
- quantum chemical calculation method
- A method for analyzing and predicting the chemical properties and reactivity of molecules through computation
- transformative molecule
- A molecule that brings about 'transformation or change,' such as chemical reactions and functions useful to humanity
NewsLab news
AI x quantum chemistry leads to discovery of blue light-emitting materials with high color purity
Mechanism by which plants sense hydrogen peroxide signals elucidated
Functional molecular nanocarbons synthesized inside insects
Nitrogen radical catalyst generated by hydrogen bonding and blue light developed
Near-infrared fluorescent molecules developed through in silico search
ResearchResearch themes
The Yanai Lab uses quantum chemical calculation methods to analyze and predict the chemical properties and reactivity of molecules from a theoretical standpoint. Taking the view that chemical change results from the action of electrons, it explores the mechanisms and principles behind it, and also aims to provide theoretical tools useful for creating transformative molecules.
View More ↗MembersFaculty
The members of the Yanai Lab consist of the principal investigator, Co-PIs, collaborators, secretaries and technicians, and technical assistants.As of 2026
- ProfessorTakeshi Yanai
- Project Associate ProfessorKazuhiro Fujimoto
- Assistant ProfessorNaoto Inai
VoicesStudent voices
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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: “3d model of thiotepa molecule with calculated molecular electrostatic potential surface” Anselm Schüler / CC BY-SA 4.0 (cropped)
- Related lab (Yoshimura Lab): “Three pink cherry blossoms in Tuntorp” W.carter / CC BY 4.0 (cropped)
- Related lab (Yamaguchi Lab): “20190201 Chemistry Carbon Bonds Research” WSSU Photography / CC BY-SA 4.0 (cropped)
- Related lab (Bode Lab): “Bureau of Chemistry Carbohydrate Laboratory - DPLA - 393369f3413bba4840a90435375d72e9” United States. Food and Drug Administration / Public domain (cropped)
- Related lab (Frommer Lab): “Red onion cells (microscope observation)” Edoardo Simon / CC BY-SA 4.0 (cropped)
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