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Theoretical Chemistry Lab
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A lab that automatically predicts the pathways of chemical reactions through quantum chemical calculations.
AboutAbout the lab
Realizing chemistry led by understanding and prediction.
The Theoretical Chemistry Lab studies methods that automatically predict the pathways of chemical reactions on a computer, based on quantum chemical calculations.
Using the automated reaction path search method developed in the lab, it works to understand the mechanisms of complex reactions and to predict unknown reactions.
Through WPI-ICReDD and ERATO projects, the lab collaborates closely with experimental groups and also searches for catalysts and materials using data science.
The main experimental equipment is the computer, and students can choose their research topics according to their interests.
Key terms
- Quantum chemical calculations
- Quantum chemical calculation: a method that calculates the electronic states and energies inside molecules based on quantum mechanics
- Potential energy surface
- Potential energy surface: a representation of the relationship between a molecule's shape and its energy as a landscape with hills and valleys
- Transition state
- Transition state: the molecular structure at the highest-energy pass that a reaction goes through along its way
- AFIR method
- AFIR method: a method that applies a virtual force to molecules to induce reactions and efficiently search for reaction pathways
NewsLab news
A paper that explored the phase transition pathway of benzene crystals with the AFIR method was selected as a BCSJ Selected Paper
A student won the Krishna Puspa Best Poster Award at the IJSSTE Hokkaido Symposium 2025
Project Associate Professor Matsuoka won the Japan Society for Molecular Science Excellent Presentation Award and a BCSJ Award
Professor Maeda won the Humboldt Research Award
A student won the Student Excellent Presentation Award (Oral Presentation category) at the 145th Annual Meeting of the Pharmaceutical Society of Japan
ResearchResearch themes
The mechanisms of chemical reactions have been studied theoretically by examining the relationship between a molecule's shape and its energy (the potential energy surface). The lab has developed methods that automatically search for reaction pathways through quantum chemical calculations and applies them to a wide range of reactions.
*Illustrative imageThe concept of automatically searching for reaction paths
Reaction pathways can be understood as the valleys and passes (transition states) of the potential energy surface. The lab aims for a fully automated search that finds the important structures without having to guess the reaction mechanism in advance.
*Illustrative imageThe GRRM program
The lab began developing automated reaction path search methods in 2003. With the ADDF method developed in 2004, it achieved automated searches by quantum chemical calculations for systems of 5 to 10 atoms.
*Illustrative imageThe Artificial Force Induced Reaction (AFIR) method
The lab developed the AFIR method, making automated searches applicable to organic reactions, organocatalysts, organometallic catalysts, and more. In complex multistep reactions, it has found many unexpected reaction pathways.
*Illustrative imageReaction path searches for photoreactions
By combining automated searches with the AFIR method and TDDFT, the lab has extended them to photochemical reactions in large systems of 20 to 50 atoms. It is also advancing applications to catalytic reactions of enzymes and clusters, as well as to surfaces and solids.
MembersFaculty
The Theoretical Chemistry Lab consists of faculty members, postdoctoral researchers, doctoral, master's, and undergraduate students, technical assistants, and secretaries. Faculty members of the Institute for Chemical Reaction Design and Discovery (ICReDD) also take part in supervision.As of 2026
- ProfessorSatoshi Maeda
- Project ProfessorYu Harabuchi
- Project Associate ProfessorWataru Matsuoka
- Assistant ProfessorAyaki Sunaga
- Project Assistant ProfessorKanna Wataru
- Project Assistant ProfessorGhorai Sagar
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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: “Potential Energy Surface for Water” AimNature / CC BY-SA 3.0 (cropped)
- The concept of automatically searching for reaction paths: “Potential Energy Surface and Corresponding Reaction Coordinate Diagram” AimNature / CC BY-SA 3.0 (cropped)
- The GRRM program: “Rack of Cisco Hyperflex HXAF 240c M5 nodes” Btrs / CC BY-SA 4.0 (cropped)
- The Artificial Force Induced Reaction (AFIR) method: “Hoveyda-Grubbs-catalyst-from-xtal-2007-3D-balls” Ben Mills / Public domain (cropped)
- Reaction path searches for photoreactions: “Photochemical immersion well reactor 750 mL” Masohe / CC BY-SA 4.0 (cropped)
- Related lab (Quantum Chemistry Lab): “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Related lab (Organometallic Chemistry Lab): “Double vac line side view” Polimerek / CC BY-SA 3.0 (cropped)
- Related lab (Molecular Life Chemistry Lab): “Molecular view of glutamatergic synapse” Maria Voigt and PDB-101 / CC BY 4.0 (cropped)
- Related lab (Physical Chemistry Lab): “Nanoscale Plasmonic Resonator Structures ( )” National Institute of Standards and Technology / Public domain (cropped)
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