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Quantum Theoretical Chemistry Lab
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A lab that uses theory and computation to understand chemical reactions in solution.
AboutAbout the lab
From a single molecule to an ensemble of molecules
The Quantum Theoretical Chemistry Lab develops and extends its own highly general molecular theories, aiming to establish a universal understanding of processes and chemical phenomena involving molecules.
Even if individual molecules can be understood through quantum chemistry, collective properties emerge when countless molecules come together. With a comprehensive perspective that takes the hierarchical structure of nature into view, the lab works to understand chemical phenomena.
Key terms
- Quantum chemistry
- The field that calculates the behavior of electrons using quantum mechanics to study the properties of molecules
- Statistical mechanics
- The field that uses probability and statistics to study the properties of a large collection of molecules
- Solvation
- Solvent molecules surrounding a dissolved molecule
ResearchResearch themes
Centered on quantum chemistry and statistical mechanics, the lab develops and applies new theories for understanding chemical phenomena involving molecules.
*Illustrative imageUnified theory of quantum chemistry and statistical mechanics
Most chemical reactions take place in a solvent. The lab has developed a theory that combines the integral equation theory of molecular liquids with quantum chemistry (the RISM-SCF-SEDD method), and uses it to study the chemical processes of molecules in solution.
*Illustrative imageStatistical mechanics theory of molecular systems
From a perspective different from molecular simulations such as molecular dynamics, the lab develops statistical mechanical theories that directly describe solvation structure and structural fluctuation at the molecular level. It applies them to large systems such as liquids and biomolecules.
*Illustrative imageUnderstanding electron wave functions
The lab develops new analysis methods for extracting a variety of information from the wave functions obtained in quantum chemical calculations.
MembersFaculty
- ProfessorHirofumi Sato
- Associate ProfessorToshifumi Mori
- LecturerNGUYEN Thanh-Phuc
- Assistant ProfessorKanami Sugiyama
- Assistant ProfessorHiroki Uratani
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: “Molecular Orbitals for Water” ChiralJon / CC BY 2.0 (cropped)
- Unified theory of quantum chemistry and statistical mechanics: “Sodium chloride solution” Hawesthoughts / CC0 (cropped)
- Statistical mechanics theory of molecular systems: “Molecular Schematic for Interpreting a Radial Distribution Function” Christophe Rowley / CC BY-SA 4.0 (cropped)
- Understanding electron wave functions: “Pyridine-LUMO-Spartan-3D-balls” Ben Mills / Public domain (cropped)
- Related lab (Molecular Assembly Chemistry Lab): “CSIRO ScienceImage 11637 Scanning electron microscope image of the seed inside the MOF crystals” Dr Paolo Falcaro and Dr Dario Buso, CSIRO / CC BY 3.0 (cropped)
- Related lab (Quantum Molecular Science Lab): “Cesium hexachlorotellurate(IV) under UV light” Timesand2333 / CC BY-SA 4.0 (cropped)
- Related lab (Separation Engineering Lab): “Multi-Column Distillation Column at Angostura” anaxmedia / CC BY-SA 2.0 (cropped)
- Related lab (Natural Product Organic Chemistry Lab): “Glovebox at Gdansk University of Technology” LukaszKatlewa / CC BY 4.0 (cropped)
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