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Computational Materials Science Lab
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The lab uses theoretical calculations to study the properties and reactions of molecules, solids, and surfaces.
AboutAbout the lab
Building a new view of matter from quantum theory and orbital theory.
The Computational Materials Science Lab studies the physical properties and reactivity of molecules, solids, and surfaces and interfaces from the standpoint of theoretical computational science rather than experiment.
The lab focuses in particular on topics such as heterogeneous catalytic reactions, molecular electronics, and organic-inorganic interfaces.
In recent years, the lab has also used knowledge and methodologies from information science and mathematical science to advance its research.
The lab's interest lies not in computational science that pursues accuracy, but in creating a new view of matter and building chemical concepts grounded in quantum theory and orbital theory.
Key terms
- Heterogeneous catalytic reactions
- A general term for the mechanisms by which gas or liquid molecules react on the surface of a solid catalyst.
- Molecular electronics
- A field that studies technologies that use molecules as components of electronic circuits, and the mechanisms behind them.
- Orbital theory
- A theory that explains the properties and reactions of matter in terms of the states (orbitals) that electrons take in molecules and solids.
NewsLab news
A postdoctoral researcher won a Poster Award at CDSM 2026
An undergraduate student received the Chemical Society of Japan Kyushu Branch Chair's Award for FY2025 (Reiwa 7)
A paper on high-entropy oxides was published in Journal of Chemical Theory and Computation
A paper in Bulletin of the Chemical Society of Japan was selected for the BCSJ Award
ResearchResearch themes
The lab carries out theoretical research that treats all of these as subjects of computational materials science: organic or inorganic materials, and molecules, solids, or surfaces. Its work ranges widely, from large-scale calculations of realistic systems on supercomputers, to analytical theory with pen and paper, to numerical calculations with model Hamiltonians. It is also developing new research that incorporates methods from mathematical science and information science.
View More ↗MembersFaculty
The members of the Computational Materials Science Lab consist of faculty, technical staff, postdoctoral researchers, and master's and undergraduate students.As of 2026
- ProfessorYuta Tsuji
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: “Formaldehyde Molecular Orbitals” ChiralJon / CC BY 2.0 (cropped)
- Related lab (機能無機材料工学研究室): “Ceramic monoliths” S. Govender, H. Friedrich / CC BY-SA 4.0 (cropped)
- Related lab (先進ナノマテリアル科学研究室): “Neon atoms between graphene sheets ( )” Oak Ridge National Laboratory / CC BY 2.0 (cropped)
- Related lab (電離反応工学研究室): “Minimal Fab exhibit at Tsukuba Science Square 5” Syced / CC0 (cropped)
- Related lab (ナノ材料・デバイス科学研究室): “Transmission electron microscope (Morgagni 268D) 4pl” Pleple2000 / CC BY-SA 3.0 (cropped)
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