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Quantum Chemistry Lab
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A theoretical chemistry lab that uses computation, not experiments, to unravel how molecules react.
AboutAbout the lab
Smart materials science led by theory and computation.
The Quantum Chemistry Lab calculates electronic states on computers to study the mechanisms and dynamics of chemical reactions.
Computational chemistry is expected to play a role not only in reproducing and interpreting experimental data but also as a "predictive chemical theory."
The lab develops its own programs for computational methods that trace reaction pathways, electronic structure theory, and informatics.
It also works with experimental labs to elucidate the mechanisms of light-driven reactions and to propose new catalysts.
Key terms
- Electronic state
- How the electrons in an atom or molecule are arranged and how much energy they have
- Potential energy surface
- A representation of the relationship between a molecule's shape and its energy as a landscape, from which the pathways of a reaction can be read
- Plasmon
- The phenomenon in which the electrons in a metal oscillate collectively when they receive light
NewsLab news
A master's student won the 1st Japan Society for Molecular Science Scholarship Award
A master's student's paper was selected as a Supplementary Cover of J. Chem. Theory Comput.
A doctoral student's paper was selected as a cover of PCCP
A master's student won a Poster Award at the Symposium on Photochemistry of Coordination Compounds
A doctoral student won the Chemistry Letters Young Researcher Award
ResearchResearch themes
The lab aims to establish theoretical computational methods that can follow the mechanisms and dynamics of chemical reactions, based on electronic structure calculations. It develops, starting from the programs themselves, reaction path dynamics, advanced electronic structure theory, informatics, and the theory of near-field spectroscopy.
*Illustrative imageTheoretical chemistry of photochemical reactions
When a molecule is irradiated with ultraviolet light, its electronic state changes, its bonding and three-dimensional structure change, and it becomes a different molecule. This photochemical reaction is governed by the shape of the potential energy surface determined by the electronic state. The lab calculates that shape to uncover reaction mechanisms that cannot be observed in experiments.
*Illustrative imagePredicting materials with computation and data science
The properties of matter can in principle be predicted by solving the fundamental equations that govern the motion of electrons and nuclei, but direct calculation is feasible only for systems of a few atoms. The lab develops computational methods that can handle very large molecules and, using data science techniques typified by artificial intelligence, takes on the challenge of elucidating catalytic reactions that consist of many steps and predicting their performance.
*Illustrative imageTheory and computational science of nanomaterials
Gold is a chemically stable metal, but as nanoparticles it acts as a catalyst for the oxidation of carbon monoxide. When gold nanoparticles are irradiated with light, plasmons arise on their surfaces, and light can be confined there. The lab investigates how light and matter interact at the nanoscale, using theory based on quantum mechanics and electromagnetism together with computational methods it has developed itself.
MembersFaculty
The Quantum Chemistry Lab consists of faculty members, postdoctoral researchers, research fellows, invited researchers, collaborating researchers, doctoral, master's, and undergraduate students, and administrative assistants.As of 2026
- ProfessorTetsuya Taketsugu
- Associate ProfessorMasato Kobayashi
- Project Associate ProfessorTakao Tsuneda
- Assistant ProfessorTakeshi Iwasa
- Assistant ProfessorTomoko Akama
- Project Assistant ProfessorSatoi Wada
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: “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Theoretical chemistry of photochemical reactions: “In ultraviolet light” BogTar201213 / CC BY-SA 4.0 (cropped)
- Predicting materials with computation and data science: “Dutch national supercomputer "Huygens"” Dennis van Zuijlekom / CC BY-SA 2.0 (cropped)
- Theory and computational science of nanomaterials: “Изображение наночастиц золота полученное с помощью ПЭМ” Anna-Versh / CC BY 4.0 (cropped)
- Related lab (理論化学研究室): “Potential Energy Surface for Water” AimNature / CC BY-SA 3.0 (cropped)
- Related lab (情報化学研究室): “Industrial automation setup shows robotic arm and equipment for laboratory tasks” Shixart1985 / CC BY 2.0 (cropped)
- Related lab (分析化学研究室): “Femtosecond laser spark” Smirnov Semen / CC BY 4.0 (cropped)
- Related lab (無機化学研究室): “Lithium-Ion Cell cylindric” RudolfSimon / CC BY-SA 3.0 (cropped)
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