Computational Molecular Science Lab

AboutAbout the lab

Unraveling the behavior of molecules through computation.

The Computational Molecular Science Lab is the only lab in Tohoku University's Department of Chemistry, at both the undergraduate and graduate levels, that specializes in theoretical and computational chemistry.
The lab does no experiments; it studies how molecules behave in solutions and at interfaces through theoretical calculations on computers.
Using quantum chemistry, which solves the motion of electrons, and molecular simulation, which solves the motion of atoms and molecules, the lab investigates liquid interfaces at the molecular level.
Because the research uses physics at the same level as in a physics department, students study it intensively after joining the lab.

ResearchResearch themes

The lab aims to clarify molecular processes in solutions and at interfaces through theoretical calculations based on electronic structure calculations and molecular simulation. Recently, in addition to chemical reactions and dynamics in solution, its main research focus has been interfacial phenomena in heterogeneous systems.

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Theory of interfacial sum-frequency generation spectroscopy↗

The lab was the first to propose a theory for calculating and analyzing the spectra of sum-frequency generation (SFG) spectroscopy, which probes molecules at interfaces, based on electronic structure theory and molecular dynamics simulation. It is now advancing the fundamental theory, developing molecular models, and applying them to large-scale calculations.

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Theory of electronic polarization and molecular modeling↗

Electronic polarization, the shifting of electrons within a molecule, is often important for how molecules move in solution. The lab formulated a quantity that expresses electronic polarization using molecular orbital theory, and explained experimental facts previously considered unexplainable, such as the diffusion rates of aromatic radicals, as effects of electronic polarization.

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Mass transfer at liquid interfaces and atmospheric chemical reactions↗

The lab was the first to show that mass transfer at a gas-liquid interface can be analyzed by separating it into the elementary steps that appear in experiments, using fluid calculations and molecular dynamics calculations. It aims to clarify problems involving liquid interfaces, such as reactions on aerosol surfaces and extraction at water-oil liquid-liquid interfaces.

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Chemical reactions in solution and free energy calculations↗

By combining the QM/MM method, which couples quantum chemistry with a molecular force field, with molecular simulation of solutions and integral equation theory, the lab has developed methods that efficiently obtain the free energy of chemical reactions in solution. These methods are well suited to application in complex environments such as interfaces and nanoscale spaces.

VoicesStudent voices

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Students who take part in an interview may receive a thank-you gift worth ¥1,000, regardless of what they say.