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Quantum Chemical Engineering Lab
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A lab that uses quantum theory to theoretically design molecular bonding and material properties.
AboutAbout the lab
Deepening the theory of materials science to create new concepts
The Quantum Chemical Engineering Group (Kitagawa Lab) uses theoretical chemistry, grounded in quantum mechanics and statistical mechanics, to study the properties and reactions of systems ranging from atoms and molecules to their aggregates.
The lab gives mathematical expression to the concept of 'open-shell character,' which describes how weak a bond is and how strongly electrons are correlated, and theoretically clarifies its relationship to molecular structure, reactions, and properties.
Its ultimate goal is to discover and design new materials, reactions, and functions through theory rather than experiment, and it pursues this in collaboration with experimental researchers.
Fourth-year undergraduates have time set aside to study foundational textbooks in a reading-group format.
Key terms
- Open-shell character
- A concept expressing how weak a bond is and how strongly electrons are correlated with one another.
- Exciton
- An electron-hole pair created when light is absorbed. It moves and carries energy.
- Singlet fission
- A process in which a single singlet exciton created by photoexcitation splits into two triplet excitons.
NewsLab news
A study on the covalent character of palladium carbide and resonance theory was accepted by Computational Materials Science
A study on organic radical crystals for rechargeable battery cathodes was accepted by J. Phys. Chem. C and selected for a Supplementary Cover
ResearchResearch themes
The lab aims to understand chemical bonds on the basis of quantum theory and to design new materials, reactions, and functions theoretically. Centered on the concept of 'open-shell character,' which expresses how weak a bond is and how strongly electrons are correlated, it investigates the relationship with molecular structure, reactions, and properties.
*Illustrative imageTheoretical Design of Nonlinear Optics in Open-Shell Molecules
Based on quantum chemistry, the lab has theoretically shown that molecules with intermediate open-shell character exhibit nonlinear optical properties far exceeding those of conventional systems made of closed-shell molecules. Working with experimentalists, it combines theory, synthesis, and measurement to create real materials.
*Illustrative imageEnergy Transfer and Dynamic Optical Properties
The lab studies highly efficient, directional energy transfer in dendrimers (tree-like polymers) and molecular assemblies as the movement of excitons, which are electron-hole pairs created by light absorption. By clarifying the mechanism theoretically, it aims to establish guidelines for designing nanoscale light-harvesting systems.
*Illustrative imageMolecular Design for Singlet Fission
Singlet fission is a process in which a single singlet exciton created by photoexcitation splits into two triplet excitons, and it is attracting attention as one way to raise the photoelectric conversion efficiency of organic solar cells. The lab examines the conditions under which this process occurs from the viewpoint of the open-shell character of molecules, aiming to establish design guidelines for new molecules.
*Illustrative imageElectron Transport in Open-Shell Molecules and Materials Design
The lab studies electrical conduction through single molecules, which is essential for building molecular devices, by examining how electrons are transmitted through the molecule. In open-shell molecules, electron spin adds to the complexity of the mechanism, so the lab is developing methods to estimate conductance and working to elucidate the underlying principles in real molecules.
MembersFaculty
The members of the Quantum Chemical Engineering Group consist of faculty members, a Visiting Professor, administrative assistants, and students in the doctoral program, the master's program, and the undergraduate program.As of 2026
- ProfessorYasutaka Kitagawa
- Associate ProfessorRyohei Kishi
- Assistant ProfessorKohei Tada
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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: “D-Amphetamine molecule ball from xtal” Jynto (more from this user) / CC0 (cropped)
- Theoretical Design of Nonlinear Optics in Open-Shell Molecules: “Scientist measures the optical limiting performance of a nonlinear material - ALC” Adelphi Lab Center Douglas G. LaFon / CC BY 2.0 (cropped)
- Energy Transfer and Dynamic Optical Properties: “Supramolecular photochemistry-2” Еремин Вадим Владимирович? / CC BY-SA 3.0 (cropped)
- Molecular Design for Singlet Fission: “Tetracene crystals” Northfox at English Wikipedia / Public domain (cropped)
- Electron Transport in Open-Shell Molecules and Materials Design: “Molecular Electronics ( )” National Institute of Standards and Technology / Public domain (cropped)
- Related lab (Photophysical Chemistry Lab): “Checking Laser's optics (noirlab- u3s0196)” International Gemini Observatory/NOIRLab/NSF/AURA/Manuel Paredes / CC BY 4.0 (cropped)
- Related lab (Organic Materials Chemistry Lab): “Laboratory Glasswares” Ajay Kumar Chaurasiya / CC BY-SA 4.0 (cropped)
- Related lab (Surface and Interface Functional Chemistry Lab): “Electrode 2 (PSF)” Pearson Scott Foresman / Public domain (cropped)
- Related lab (Energy Photochemical Engineering Lab): “U.S. Department of Energy - Science - )” U.S. Department of Energy from United States / Public domain (cropped)
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