Research Area

• Electronic structure and molecular simulation of solutions and interfaces

Research Subjects

• Electronic structure of molecules in solutions and development of molecular modeling
• Theory and simulation of interfacial sum frequency generation spectroscopy
• Structural analysis of aqueous interfaces and organic films
• Molecular processes in heterogeneous atmospheric chemistry, including mass transfer dynamics/kinetics at liquid-vapor interfaces
• Development of quantum chemical methods and its applications to compute free energy changes associated with chemical processes in solution and biological systems.
• Parallelization of the electronic density functional theory based on the real-space grid approach.
• Development and implementation of the electron density exchange functional.

Overview of Research

Theoretical and computational studies on condensed phase chemistry, using electronic structure theory and molecular dynamics simulation. Our recent interests focus on interfacial phenomena, including molecular processes and structural analysis of liquid interfaces, in addition to solution chemistry.
We are particularly working on development of new methods of molecular simulation, such as computation of interfacial sum frequency generation spectra and ab initio modeling of charge response kernel, and application of these methods by making full use of modern high-end computers.

Selected Publications

• Theory of Sum Frequency Generation Spectroscopy
  Akihiro Morita, Lecture Notes in Chemistry, 97, Springer (2018).
• Computational Analysis of Vibrational Sum Frequency Generation Spectroscopy
  Tatsuya Ishiyama and Akihiro Morita, Annu. Rev. Phys. Chem., 68, 355-377 (2017).
• Recent Progress in Simulating Microscopic Ion Transport Mechanisms at Liquid-Liquid Interfaces
  Akihiro Morita, Ai Koizumi, Tomonori Hirano, J. Chem. Phys.(Perspective), 154, 080901 (2021).

Contact Information

“Please delete “/” after “@” in a mail address.”
Akihiro MORITA
(TEL: +81-22-795-7717, Email: morita@/tohoku.ac.jp)
Hideaki TAKAHASHI
(TEL: +81-22-795-7722, Email: hideaki.takahashi.c4@/tohoku.ac.jp)
Tomonori HIRANO
(TEL; +81-22-795-7717, Email: t.hirano@/tohoku.ac.jp)
Homepage: http://comp.chem.tohoku.ac.jp/eng/