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Theoretical Chemistry Lab
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A lab that explores the structures and reaction mechanisms of molecules and clusters through experiments and calculations.
AboutAbout the lab
Solving molecular structures and reactions with experiments and calculations
The Theoretical Chemistry Lab aims to clarify the structures and reaction mechanisms of molecules and their small assemblies (clusters).
The lab was established together with the inorganic and organic chemistry labs when the Department of Chemistry was founded at Tohoku Imperial University. At that time, "theoretical chemistry" referred to what is now called physical chemistry.
Today, the lab combines experiments with quantum chemical calculations to pursue cutting-edge research in physical chemistry.
The lab has a system in which senior members lecture newly assigned students in turn on basics such as collision reactions, vacuum technology, lasers, and quantum chemical calculations.
Key terms
- Cluster
- A small group formed by a small number of atoms or molecules.
- Quantum chemical calculation
- A calculation that uses a computer to determine the structures and energies of molecules based on quantum mechanics.
- Ion mobility mass spectrometry
- A method that moves ions through a gas to separate them by differences in bulkiness, and also measures their mass.
- Structural isomer
- Molecules with the same atomic composition but different connectivity or arrangement of atoms.
NewsLab news
A doctoral student won the Best Poster Award at the 41st Symposium on Chemical Kinetics and Dynamics
A student won the Aoba Society for the Promotion of Science Award
A master's student won the Excellent Poster Award at the 19th Symposium on Molecular Science
A student won the TCI Student Poster Award at the 35th Symposium on Fundamental Organic Chemistry
A student won the Best Poster Award at the 40th Symposium on Chemical Kinetics and Dynamics
ResearchResearch themes
The lab aims to clarify the structures and reaction mechanisms of molecules, molecular complexes, and cluster ions. It combines experiments and calculations, including ion mobility mass spectrometry, quantum chemical calculations, and observation of photodissociation.
*Illustrative imageSeparating Isomers of Cluster Ions
Large clusters have many structural isomers even at the same size. Using a mobility analysis method that exploits the fact that the frequency of collisions with helium varies with the bulkiness of the ion, the lab separates isomers of ions such as carbon clusters.
*Illustrative imageStructures of Table-Salt-Type Nanocrystal Ions
Clusters of ionic crystals such as sodium fluoride are stable in a rectangular-box (cuboid) structure. As a first step toward exploring the early processes of the dissolution and deliquescence of table salt, the lab investigated these structures and found that, at certain sizes, they have a structure with a sodium ion enclosed within the lattice.
*Illustrative imageProton Transfer by a Single Ammonia Molecule
The benzocaine molecule has two forms, in which a proton is attached to either the nitrogen side or the oxygen side. Through collision experiments with ammonia and quantum chemical calculations, the lab revealed a reaction pathway in which ammonia carries a proton from the nitrogen side to the oxygen side.
*Illustrative imagePhotodissociation of Molecular Complex Ions
When light is shone on molecules or ions, photodissociation occurs, in which bonds break. Using an original apparatus that combines a reflectron time-of-flight mass spectrometer with an imaging technique, the lab images the spatial distribution of the products to study the photodissociation of molecular complex ions.
MembersFaculty
Members of the Theoretical Chemistry Lab consist of faculty (including a professor from the Institute for Excellence in Higher Education), research fellows, visiting researchers, and students in the doctoral, master's, and undergraduate programs.As of 2026
- ProfessorFuminori Misaizu
- Professor (Organization for Advanced Liberal Arts Education and Student Support)Naoki Kishimoto
- Assistant ProfessorManabu Kanno
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: “Model 21-103 Mass Spectrometer in use at Exxon analytical research laboratory 1974” Courtesy of Science History Institute, No Known Copyright / Public domain (cropped)
- Separating Isomers of Cluster Ions: “Mass spectrometer quadrupole” Fulvio314 / CC BY-SA 3.0 (cropped)
- Structures of Table-Salt-Type Nanocrystal Ions: “Sodium-fluoride-3D-ionic” Benjah-bmm27 / Public domain (cropped)
- Proton Transfer by a Single Ammonia Molecule: “Ammonia-3D-balls-A” Ben Mills / Public domain (cropped)
- Photodissociation of Molecular Complex Ions: “Laser Optics - Idaho National Laboratory” Idaho National Laboratory / CC BY 2.0 (cropped)
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- Related lab (Organic Chemistry I Lab): “In the Lab for Chemistry of Plant Polymers” Yulia Kolosova / CC BY 4.0 (cropped)
- Related lab (Coordination Chemistry Lab): “MOF-5 Crystal Structure” Axs154 / CC BY-SA 4.0 (cropped)
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