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Reaction and Property Theory Lab (Institute for Advanced Materials Science)
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The lab uses quantum chemical theoretical calculations to explore the properties and reactions of molecules and solids.
AboutAbout the lab
Solving the properties of molecules and solids through theoretical calculation.
The Reaction and Property Theory Lab studies the electronic structures and chemical reactions of molecules and solids through theoretical calculations based on quantum mechanics.
Its main research answers why a substance has a certain structure, what electronic properties it shows, and what reactions it undergoes, and theoretically designs substances with desirable properties.
The lab does not conduct experiments; it carries out its research through computer calculations.
On the lab's website, it is also introduced under the names "Yoshizawa Lab" and "Reaction Theory Lab."
Key terms
- Quantum chemical calculation
- Computation based on the principles of quantum mechanics that determines, on a computer, the states of molecules and solids and the course of chemical reactions.
- Metalloenzyme
- An enzyme that has a transition metal such as iron, copper, or manganese at its active center. It carries out difficult chemical reactions in living organisms.
- QM/MM method
- One of the computational methods, based on quantum chemistry, used to study enzyme reactions.
NewsLab news
An undergraduate student received the Outstanding Poster Presentation Award at the 13th CSJ Chemistry Festa
A master's student received the Outstanding Poster Award at the Joint Seminar of the Kyushu Branch of the Chemical Society of Japan and the Busan Branch of the Korean Chemical Society
ResearchResearch themes
This lab investigates the electronic structures and chemical reactions of molecules and solids through theoretical calculations based on quantum mechanics. It does not conduct experiments; instead, it aims to answer why substances have their structures, what properties they show, and what reactions they undergo.
*Illustrative imageBiochemical Reactions by Metalloenzymes
The active centers of enzymes often contain transition metals such as iron, copper, and manganese. Because unstable intermediates and transition states are often difficult to study experimentally, the lab investigates metalloenzyme reactions using classical trajectory calculations and the QM/MM method.
*Illustrative imageMolecular-Level Study of Adhesion
It is not yet sufficiently clear what interfacial interactions allow adhesives to bond materials together. The lab uses quantum chemical calculations to investigate adhesion interactions at the molecular level.
MembersFaculty
The members of the Reaction and Property Theory Lab consist of faculty and doctoral, master's, and undergraduate students.As of 2024
- Associate ProfessorYoshihito Shiota
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: “L-menthol-3D-molecular-model-engraved-render-CAS” MolGod Scientific / CC BY-SA 4.0 (cropped)
- Biochemical Reactions by Metalloenzymes: “PDB 1cur EBI” Jawahar Swaminathan and MSD staff at the European Bioinformatics Institute / Public domain (cropped)
- Molecular-Level Study of Adhesion: “FiveMinEpoxy” Taktoa / CC BY-SA 3.0 (cropped)
- Related lab (人工酵素化学研究室): “Rubber bung with flask” Nadans. / CC BY-SA 4.0 (cropped)
- Related lab (有機機能分子化学研究室): “Organic Chemistry Lab by marthou” Marthou / CC BY-SA 4.0 (cropped)
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（カーボンニュートラル・ エネルギー国際研究所） ): “Solar Panels and Wind Generator - geograph.org.uk - 1218592” David Stowell / CC BY-SA 2.0 (cropped) - Related lab (分子システム化学研究室): “Lipid-like and protein-like self-assembly” Shenyu Yang, Yun Yan, Jianbin Huang, Andrei V. Petukhov, Loes M. J. Kroon-Batenburg, Markus Drechsler, Chengcheng Zhou, Mei Tu, Steve Granick & Lingxiang Jiang / CC BY 4.0 (cropped)
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