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Quantum Chemistry Lab
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The lab uses theory and computation to explain chemical phenomena from the viewpoint of electrons and molecules.
AboutAbout the lab
Exploring chemistry that coexists with nature, through theory and computation
The Quantum Chemistry Lab is the only group among the chemistry labs that conducts research using theory and computation.
Building on quantum theory, condensed matter physics, chemical reaction theory, and information theory, the lab theoretically elucidates chemical phenomena from the standpoint of electrons and molecules and interprets them by computer.
Currently, through work such as nanocluster catalysts and the elucidation of life phenomena, it aims to propose new properties and materials in the mesoscopic regime.
The lab's website introduces it under the name "Okumura Lab."
Key terms
- Quantum theory
- A physical theory that explains the behavior of extremely small things such as electrons and atoms.
- Mesoscopic
- A size regime between the size of atoms and molecules and that of macroscopic, visible matter.
- Nanocluster catalyst
- A catalyst that drives chemical reactions using tiny clusters of atoms around a nanometer in size.
ResearchResearch themes
The lab aims to explain chemical phenomena from the viewpoint of electrons and molecules using theoretical calculations on computers. It targets phenomena such as those in molecular assemblies and on material surfaces, and in catalyst research it also conducts joint research with experimental researchers.
*Illustrative imageStructures and electronic states of molecular assemblies
This research clarifies the structures and electronic states of assemblies of molecules. Through theoretical calculations, the lab elucidates the structures and luminescence properties of complexes containing gold clusters.
*Illustrative imageElectronic states and chemical reactions on material surfaces
The lab theoretically investigates the structure and catalytic function of catalysts loaded with gold ultrafine particles. It is working to clarify mechanisms such as the CO oxidation reaction through joint research with various professors.
MembersFaculty
The members of the Quantum Chemistry Lab consist of faculty members, researchers, doctoral, master's, and undergraduate students, and a secretary.As of 2025
- ProfessorMitsutaka Okumura
- Associate ProfessorShusuke Yamanaka
- Assistant ProfessorTakashi Kawakami
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: “B2H6 intrinsic bond orbital” Alicesu / CC BY-SA 4.0 (cropped)
- Structures and electronic states of molecular assemblies: “Au11 Cluster” Spokoyny / CC BY-SA 4.0 (cropped)
- Electronic states and chemical reactions on material surfaces: “Platinum nanoparticles” PieroSpeleo / CC BY-SA 4.0 (cropped)
- Related lab (高分子溶液学研究室): “Starch granules of potato01” Ganímedes / CC BY-SA 4.0 (cropped)
- Related lab (総合学術博物館 資料先端研究室): “Mycenaean pottery in the National Archaeological Museum of Athens” 作者不詳 / CC0 (cropped)
- Related lab (表面化学研究室): “Scanning tunneling microscope-MHS 2237-IMG 3817” Rama / CC BY-SA 3.0 fr (cropped)
- Related lab (粒子ビーム化学研究室): “Cellphone in the beamline ( )” CLS Research Office from Saskatoon, Canada / CC BY-SA 2.0 (cropped)
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