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Theoretical Chemistry Lab
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A theoretical chemistry lab that uses calculations based on first principles to clarify molecules and chemical reactions.
AboutAbout the lab
Solving the molecular world theoretically through computation.
The Theoretical Chemistry Lab conducts research that theoretically elucidates the structures, properties, and changes of molecules and molecular assemblies using quantum chemistry (computational chemistry).
Based on first principles such as the Schrödinger equation, the lab aims to investigate through calculation without relying on empirical input.
Its topics include reactions in solution, molecules containing heavy atoms, biomolecules, and algorithm development for calculations using quantum computers.
The lab's website introduces it as a lab of the Department of Chemistry in the School of Sciences, the Department of Chemistry in the Graduate School of Sciences, and the Chemistry Division of the Faculty of Sciences.
Key terms
- First principles
- Fundamental principles such as the Schrödinger equation, from which phenomena are explained theoretically without relying on empirical input.
- Acid dissociation constant (pKa)
- A value that determines how readily a molecule releases a proton and dissociates.
- 3D-RISM theory
- One of the integral equation theories of liquids. It can treat the countless water molecules on the basis of statistical mechanics.
- Relativistic effects
- Effects that must be included in calculations of molecules containing heavy atoms such as lanthanides.
NewsLab news
Paper by a lab graduate published in Quantum Science and Technology
A master's student received the Student Excellent Presentation Award at the 39th Molecular Simulation Symposium
A master's student received the Best Poster Presentation Award at the Joint Seminar of the CSJ Kyushu Branch and the KCS Busan Branch
Paper by Associate Professor Hiroshi Watanabe and colleagues published in Quantum Science and Technology
ResearchResearch themes
The lab aims to elucidate chemical phenomena from first principles, without using empirical parameters. It explores both theories for large systems and high-accuracy theories, as well as their integration, through electron correlation theory that precisely describes excited states, molecular orbital theory that incorporates relativistic effects, molecular dynamics calculations that incorporate quantum chemical effects of solvents, algorithm development using quantum computers, and more.
*Illustrative imagePredicting the pKa of molecules in solution
The lab developed a method to quantitatively predict the acid dissociation constant (pKa) of molecules in aqueous solution purely by calculation. Solvent effects are incorporated with the 3D-RISM method, which reflects intermolecular interactions more rigorously.
*Illustrative imageHow proteins recognize glycans
The lab investigated how a protein called carbohydrate-binding module family 36 (CBM36) recognizes glycans (polysaccharides), using molecular dynamics simulations and 3D-RISM theory. The aim was to clarify the role of the metal ion at the binding site.
*Illustrative imageProton transfer reactions in mixed solvents
Using the amino acid glycine as an example, the lab calculated the intramolecular proton transfer reaction in a mixed solvent of water and acetonitrile with the RISM-SCF method. The aim was to understand the reaction profile and solvent effects from a molecular perspective.
*Illustrative imageA new relativistic molecular orbital method
Calculations for molecules containing heavy atoms such as lanthanides require relativistic effects, which makes the computational cost high. By developing algorithms that improve computational efficiency, the lab lowers the cost while maintaining accuracy. It proposed a high-accuracy relativistic GMC-QDPT, which makes it possible to calculate large systems such as transition metal complexes.
MembersFaculty
The members of the Theoretical Chemistry Lab are faculty members, technical assistants, and PhD, master's, and undergraduate students.As of 2026
- ProfessorHaruyuki Nakano
- Associate ProfessorHiroshi Watanabe
- LecturerYoshihiro Watanabe
- Assistant ProfessorSatoshi Suzuki
- Assistant ProfessorKyohei Kawashima
- Assistant ProfessorYang Yang
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: “H2O Kalottenmodell und Stäbchenmodell 8127” Bin im Garten / CC BY-SA 3.0 (cropped)
- Predicting the pKa of molecules in solution: “Carbon BuckyBalls in a Solution of Liquid Ammonia ( )” UCL Mathematical & Physical Sciences from London, UK / CC BY 2.0 (cropped)
- How proteins recognize glycans: “Monomeric XEEL” Kwangkanont / CC BY-SA 4.0 (cropped)
- Proton transfer reactions in mixed solvents: “Nile Red e a polaridade de solventes” GabrielaSCiarlo / CC BY-SA 4.0 (cropped)
- A new relativistic molecular orbital method: “Carbon dioxide antibonding orbital” ChiralJon / CC BY 2.0 (cropped)
- Related lab (Physical Chemistry of Dispersed Systems Lab): “Water beads (42106)” Rhododendrites / CC BY-SA 4.0 (cropped)
- Related lab (Biocatalytic Chemistry Lab): “Plantes médicinales planche 1 - Medicinal plants, medical herbs, botanical illustrations, plate 1 - Public domain illustration from Larousse du XXème siècle 1932” EN NOIR & BLANC / CC0 (cropped)
- Related lab (Structural Organic Chemistry Lab): “Supramolecular pyrene derivative nanorods laying on covalently bonded pyrene derivative aggregate” Bzitoo / CC BY-SA 4.0 (cropped)
- Related lab (Dynamic Life Chemistry Lab): “Fluorescence from Fluorescent Proteins” Erin Rod / CC BY-SA 4.0 (cropped)
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