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Nakayama Lab
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A lab that uses quantum simulation to understand molecules and design materials and reactions.
AboutAbout the lab
Understanding and designing the world of molecules through computation.
The Nakayama Lab specializes in theoretical chemistry and computational molecular engineering, studying molecules and chemical reactions through computer calculations.
Based on theories of electronic states and reactions, the lab develops quantum simulation methods that reproduce the motion and reactions of molecules.
Using these methods, the lab designs catalysts and materials with optical functions, aiming to address environmental and energy problems.
The lab also actively conducts joint research with groups in spectroscopic measurement, organic synthesis, and materials development.
Key terms
- Quantum simulation
- A computation that uses a computer to reproduce the behavior of electrons and atoms in molecules and materials, based on the laws of quantum mechanics
- First-principles calculation
- A method of calculating the properties of materials from the fundamental laws of quantum mechanics, without relying on experimental values
- Catalyst
- A substance that speeds up a chemical reaction or makes it easier to occur, without itself being changed
NewsLab news
An undergraduate student received the Dean of the School of Engineering Award (Academic Achievement) and a presentation award for a graduation thesis
A doctoral student received the Young Researcher Excellent Presentation Award at the Zeolite Research Conference
A paper analyzing the diffusion of molecules in zeolites using machine learning was accepted
A joint research paper on a catalyst for the continuous synthesis of urea derivatives from CO2 was accepted
A paper calculating hydrogen adsorption on metal surfaces using neural networks was accepted
ResearchResearch themes
The Nakayama Lab specializes in theoretical chemistry and computational molecular engineering, and develops quantum simulation methods based on electronic structure theory, reaction dynamics theory, and statistical mechanics. By understanding and controlling environmental and energy problems at the molecular level, the lab aims to design materials and reactions.
*Illustrative imageMultiscale Simulation Theory
The lab develops sampling methods for efficiently analyzing free energy and a periodic boundary QM/MM method for handling the surfaces of solid oxides, and analyzes reaction rates using the kinetic Monte Carlo method.
*Illustrative imageFirst-Principles Calculations of Catalytic Reactions
The lab investigates reactions on solid catalysts using first-principles calculations, and designs catalysts that convert carbon dioxide into useful compounds, catalysts that use biomass, and catalysts that directly convert methane and other substances.
*Illustrative imageReaction Dynamics and Photofunctional Materials
The lab works on calculations that track the motion of photoexcited molecules, studies of photochemical reactions and vibrational spectroscopy in solutions and solids, and the theoretical design of light-emitting materials (thermally activated delayed fluorescence materials).
MembersFaculty
The Nakayama Lab consists of faculty members, project researchers, administrative assistants, and doctoral, master's, and undergraduate students.As of 2026
- ProfessorAkira NakayamaPublications ↗
- Assistant ProfessorTatsushi IkedaPublications ↗
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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: “4-Nitrobenzoic-acid-elpot-3D-vdW” Andreas Klamt / CC BY-SA 3.0 (cropped)
- Multiscale Simulation Theory: “Free-Energy-Landscape-Closeup” Tyler Savitski / CC BY-SA 4.0 (cropped)
- First-Principles Calculations of Catalytic Reactions: “Catalysts” Shubhrapdil / CC BY-SA 4.0 (cropped)
- Reaction Dynamics and Photofunctional Materials: “Fluorescence rainbow” Maxim Bilovitskiy / CC BY-SA 4.0 (cropped)
- Related lab (Takanabe-Obata-Kishimoto Lab): “Heterrogenous catalysis across scales” Edvin Fako / CC BY-SA 4.0 (cropped)
- Related lab (Ogura Lab): “Framework structure of the FAU-type zeolite” Nao1958 / CC0 (cropped)
- Related lab (Wakihara Lab): “Freiberg, Terra mineralia, Stellerit, Laumontit, Apophyllit” Dguendel / CC BY 4.0 (cropped)
- Related lab (Muraoka Lab): “MFI zeolite structure” Prashant Kumar et al. / CC BY 4.0 (cropped)
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