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Yokogawa Lab
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A lab that explores the boundary regions of chemistry through the theories of quantum chemistry and statistical mechanics.
AboutAbout the lab
Answering the "why" of chemistry with theory.
The Yokogawa Lab takes a theoretical chemistry approach to answering the "why" of chemistry.
Where things with different properties meet, as at the boundary between water and oil, interesting properties appear that are not seen in either one alone.
The lab also pursues research in boundary regions where fields of chemistry overlap, such as organic chemistry and physical chemistry.
Using statistical mechanical methods and quantum chemical calculations, the lab strives to calculate under conditions as close to real experiments as possible.
Key terms
- Quantum chemical calculation
- A computation based on quantum mechanics that uses a computer to determine the behavior and energy of electrons in a molecule.
- Raman spectrum
- The light scattered when light is shone on a molecule, separated by wavelength. It provides clues about the vibrations and structure of the molecule.
- Molecular dynamics
- A computational method that uses a computer to follow the motion of each individual atom and molecule according to the laws of motion.
- Machine learning
- A method in which a computer learns rules from large amounts of data and uses them to make predictions or decisions.
NewsLab news
A paper by a doctoral student was published in J. Chem. Theory Comput.
Collaborative research with the Graduate School of Science was published in Organometallics
A paper by Associate Professor Yokogawa and colleagues was published in J. Phys. Chem. B
Collaborative research with Kyoto University was published in J. Chem. Phys.
Collaborative research with Yokohama National University was published in JACS
ResearchResearch themes
The lab explores various boundary regions of chemistry through theoretical chemistry. Its research focuses on boundaries such as experimental and theoretical chemistry, spectroscopy and spectrum calculation, and machine learning and human learning.
*Illustrative imageExperimental and Theoretical Chemistry
The lab collaborates with researchers in a wide range of fields. Using statistical mechanical methods and quantum chemical calculations, it computes experiments such as the development of new reactions and catalyst molecules under conditions as close to the experimental environment as possible.
*Illustrative imageHyper-Raman Spectrum Calculation in Solution
Hyper-Raman spectra had not previously been calculated with the effects of the solvent taken into account. A new method that combines the solvation theory developed in the lab with the vibrational calculation method developed at the University of Tsukuba reproduced experimental results well.
*Illustrative imageRaman Spectrum Calculation by Molecular Dynamics
Analyzing the spectra of large, complex molecules has been difficult. The lab developed a calculation method that obtains the polarizability of a whole molecule from the sum of bond-by-bond polarizabilities, and correctly reproduced how the Raman spectra of peptides change with the excitation light.
*Illustrative imageMachine Learning and Human Learning
The lab investigated what criteria machine learning uses to predict how readily molecules dissolve in water and octanol (LogP), and showed that these criteria closely resemble the intuition of chemists.
MembersFaculty
The members of the Yokogawa Lab are faculty, project researchers, and doctoral and master's students.As of 2026
- Associate ProfessorDaisuke YokogawaPublications ↗
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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: “Separatory funnel with oil and colored water” PRHaney / CC BY-SA 3.0 (cropped)
- Experimental and Theoretical Chemistry: “Tetrahedral-tetrachlorometallate-3D-bs-20” Ben Mills / Public domain (cropped)
- Hyper-Raman Spectrum Calculation in Solution: “Energy levels in Raman spectroscopy” WeirdNAnnoyed / CC BY-SA 4.0 (cropped)
- Raman Spectrum Calculation by Molecular Dynamics: “Alpha endorphin stick molecular model” Mplanine / CC BY-SA 4.0 (cropped)
- Machine Learning and Human Learning: “Oil and water don't mix” Linda116 / CC BY-SA 4.0 (cropped)
- Related lab (奥野研究室): “Raman Microscope” Lv9454 / CC BY-SA 4.0 (cropped)
- Related lab (石原研究室
（理論生物物理／Ishihara Lab） ): “Actin Filaments in a Neuroblastoma cell Line” Howard Vindin / CC BY 4.0 (cropped) - Related lab (柳澤研究室): “Phosphatidylcholine liposomes stained with acridine orange” ArkhipovSergey / CC BY-SA 4.0 (cropped)
- Related lab (非平衡理論研究室
（池田グループ） ): “Mayonnaise (1)” jules / CC BY 2.0 (cropped)
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