Complicated Molecular Phenomena Turn to Materials Infomation, Unified and Systematized into the Functional Revelation!


The important material bases in nature, which transfer, convert, and accumulate information, are the motions, reactions, and structures of molecules and their assembly. Materials Informatics Group aims to elucidate processes in which the flow of information in complicated molecular phenomena is unified and systematized into the functional revelation. We conduct education and research on the material bases of information processes, focusing on finding those principles that design and invent informatic functional materials by simulation, many-body system theory, nonequilibrium dynamics theory, and their algorithm developments. We also promote education and research on innovative information technology for the simulation of molecular systems, such as application and development of massively parallel computing and special-purpose computers for dynamics.

  • KOGA LABORATORY

    Knowing about chemical reactions by computation

    Investigating the mechanism of chemical reactions and electronic factors controlling it by quantum chemistry calculations.

  • NAGAOKA LABORATORY

    "Computational Sciencing" Materials Transformation!

    Dreaming of constructing new research methods to understand "it" continuously,making a connection between "chemical kinetics" approach and "quantum chemistry" one.

  • ZHANG LABORATORY

    Exploring the Nanoworld

    Discovering the structure, dynamics, and functions of molecular assemblies with both experiments and molecular simulations, and applying our discovery to advanced devices.

  • IUCHI LABORATORY

    Computer simulations of molecular systems

    Understanding molecular dynamical processes by means of quantum chemistry calculations and molecular simulations.



INFORMATION

2018/01/22
Lecture by Prof. Manuel F. Ruiz-Lopez (Visiting Professor) "Recent advances and future challenges in quantum/classical molecular dynamics simulations of complex systems" was successfully held on Jan. 23rd. Thank you!
2018/01/19
"OWARI COMPLEX SEMINAR LXXIV (Speaker:Prof. LU Yixin (National University of Singapore))" was successfully held on Jan. 22nd. Thank you!
2017/12/05
Lecture by Prof. Manuel F. Ruiz-Lopez (Visiting Professor) was successfully held on Dec. 6th. Thank you!


Open Seminar

2018/02/27

OWARI COMPLEX SEMINAR LXXVII

Dr. KODA Shin-ichi (Institute for Molecular Science)

"Theoretical estimation of cooperation among elementary processes in clock proteins KaiABC with construction of a reaction model"

2018/02/02

OWARI COMPLEX SEMINAR LXXVI

Prof. Amalendu Chandra (Indian Institute of Technology Kanpur)

"Metadynamics Studies of Free Energy Pathways of Enzymatic Reactions: The Process of Transamination"

2018/01/23

OWARI COMPLEX SEMINAR LXXV

Prof. Manuel Felipe Ruiz-Lopez (University of Lorraine)

"Recent advances and future challenges in quantum/classical molecular dynamics simulations of complex systems"

2018/01/19

OWARI COMPLEX SEMINAR LXXIV

Prof. LU Yixin (National University of Singapore)

"Amino Acid-Base Bifunctional Phosphate for Enantioselective Reacions"

2017/11/27

OWARI COMPLEX SEMINAR LXXIII

Prof. Shigenori Tanaka (Kobe University)

"Nonequilibrium relaxation processes in biomolecular systems"

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