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Higashi Lab
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The lab uses theoretical and computational chemistry to uncover how chemical reactions occur in condensed-phase systems.
AboutAbout the lab
Decoding chemical reactions from the information in matter
The Higashi Lab uses theoretical and computational chemistry to study the mechanisms behind complex chemical reactions and physical properties in condensed-phase systems.
It focuses in particular on reactions and properties involving photoexcited states, and also develops new high-accuracy analysis methods for this purpose.
The lab also collaborates with many experimental and theoretical researchers, aiming to understand a wide range of chemical phenomena from multiple perspectives.
The lab belongs to the Materials Information Theory chair in the Department of Complex Systems Science, Graduate School of Informatics, and conducts research in cooperation with the Yoshida Lab, Tsutsumi Lab, and Matsumoto Lab in the same chair.
Key terms
- Condensed-phase system
- A state in which many molecules are gathered together, as in a liquid or a solid.
- Photoexcited state
- A high-energy state that a molecule enters after absorbing light.
- 3D-RISM-SCF method
- A computational method that combines quantum chemical calculations with the statistical mechanical theory of liquids made of molecules.
NewsLab news
Study on photoinduced electron transfer to perfluorocubane accepted by Nat. Commun.
Study on a computational method for excitation energy transfer accepted by J. Chem. Theory Comput.
Study on direct optimization of molecular orientation accepted by J. Comput. Chem.
Study on the solvent dependence of the CuAAC reaction accepted by J. Mol. Liq.
Study on the fluorination of branched aldehydes accepted by J. Org. Chem.
ResearchResearch themes
The lab uses theoretical and computational chemistry methods that analyze the information of matter, aiming to clarify the mechanisms behind complex chemical reactions and physical properties in condensed-phase systems. It focuses in particular on reactions and properties involving photoexcited states, and also develops new high-accuracy analysis methods for this purpose.
*Illustrative imageElectron transfer to perfluorocubane
The lab analyzed photoinduced electron transfer reactions that use perfluorocubane, which accepts electrons in its σ* orbital, as the acceptor, using quantum chemical calculations and molecular dynamics simulations. Both experiments and theory showed that its properties differ greatly from those of conventional acceptors. This was joint research with Kyoto University and others.
*Illustrative imageComputational method for excitation energy transfer
By combining the lab's own MMSIC method with nonadiabatic molecular dynamics, the lab developed a method that can follow excitation energy transfer in systems of aggregated molecules at the molecular level. The method has been applied to anthracene crystals and to light-harvesting complexes in photosynthesis, confirming its effectiveness. This was joint research with the Sato Lab at Kyoto University.
*Illustrative imageDirect optimization of molecular orientation
The lab developed a new method that directly optimizes the relative orientation of two molecules in distance coordinate space, using constraints based on the Cayley-Menger determinant. Applied to real molecular systems, it was shown to be able to search for stable structures and transition states. This was joint research with the Sato Lab at Kyoto University.
*Illustrative imageSolvent effects on the CuAAC reaction
The lab analyzed the solvent dependence of the copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction, which proceeds fastest in glycerol, using the 3D-RISM-SCF method. The calculations reproduced the experimental results and showed that the contribution of solvation entropy is important in the rate-determining step. This was joint research with the Sato Lab at Kyoto University.
MembersFaculty
The members of the Higashi Lab consist of faculty and master's students.As of 2026
- ProfessorMasahiro Higashi
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: “Vanillin-3D-molecular-model-engraved-render-CAS-121-33-5” MolGod Scientific / CC BY-SA 4.0 (cropped)
- Electron transfer to perfluorocubane: “Cubane molecule ball” Jynto (more from this user) / CC0 (cropped)
- Computational method for excitation energy transfer: “Anthracene” TimJW12 / CC BY-SA 4.0 (cropped)
- Direct optimization of molecular orientation: “Naphthalene-3D-molecular-model-engraved-render-CAS-91-20-3” MolGod Scientific / CC BY-SA 4.0 (cropped)
- Solvent effects on the CuAAC reaction: “Click coupling reaction” Robert J. Young and Peter A. Lovell / CC BY-SA 4.0 (cropped)
- Related lab (Tsutsumi Lab): “Aurora environment 1600x900” Argonne National Laboratory / Public domain (cropped)
- Related lab (Yoshida Lab): “SARS-CoV-2 Nucleocapsid (N) protein render” Imnulls / CC0 (cropped)
- Related lab (Nagamine Lab): “Satellite image of Czech Republic in September 2003” 作者不詳 / Public domain (cropped)
- Related lab (ALIFE-CORE Lab): “A starling murmuration at Prestwick - geograph.org.uk - 5991171” Walter Baxter / CC BY-SA 2.0 (cropped)
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