Centers & Labs

Advanced Center for Computing and Communication

Computational Chemistry Applications Unit

Unit Leader: Shinichiro Nakamura (Ph.D.)
Shinichiro  Nakamura(Ph.D.)

To scientific problems that RIKEN experimental researchers are facing with, we provide computational scientific suggestions, insights, and additional products.

Main Research Field

Mathematical and physical sciences

Related Research Fields

Complex systems / Mathematical and physical sciences / Chemistry / Engineering / Biology / Agricultural sciences

Keywords

  • Quantum Chemistry
  • Catalyst and Photonics
  • Bayes Statistics, Stochastics

Selected Publications

  1. Kayo Koike, Kazuhiro Yamamoto, Satoshi Ohara, Tomoka Kikitsu, Kazunari Ozasa, Shinichiro Nakamura, Masakazu Sugiyama, Yoshiaki Nakano, Katsushi Fujii.:
    "Effects of NiO-loading on n-type GaN photoanode for photoelectrochemical water splitting using different aqueous electrolytes"
    Int. J. Hydrogen Energ., 42, 9493-9499, (2017).
  2. Noriko Fujinaga, Naoki Nishikawa, Ryo Nishimura, Kengo Hyodo, Seiji Yamazoe, Yuko Kojima, Kazuki Yamamoto, Tsuyoshi Tsujioka, Masakazu Morimoto, Satoshi Yokojima, Shinichiro Nakamura and Kingo Uchida.:
    "Photoinduced topographical changes on microcrystalline surfaces of diarylethenes"
    CrystEngComm, 18, 7229-7235, (2016).
  3. Eri Hatano, Masakazu Morimoto, Kengo Hyodo, Nobuhiro Yasuda, Satoshi Yokojima, Shinichiro Nakamura, and Kingo Uchida.:
    "Photosalient Effect of a Diarylethene with a Perfluorocyclohexene Ring"
    Chem. Eur. J., 22, 12680 – 12683, (2016).
  4. Ryuji Hirayama, Atsushi Shiraki, Makoto Naruse, Shinichiro Nakamura, Hirotaka Nakayama, Takashi Kakue, Tomoyoshi Shimobaba & Tomoyoshi Ito.:
    "Optical Addressing of Multi-Colour Photochromic Material Mixture for Volumetric Display"
    Sci. Rep., 6, 31543, (2016).
  5. Ryo Nishimura, Kengo Hyodo, Haruna Sawaguchi, Yoshiaki Yamamoto, Yoshimune Nonomura, Hiroyuki Mayama, Satoshi Yokojima, Shinichiro Nakamura, and Kingo Uchida.:
    "Fractal Surfaces of Molecular Crystals Mimicking Lotus Leaf with Phototunable Double Roughness Structures"
    J. Am. Chem. Soc., 138, 10299−10303, (2016).
  6. Makoto Hatakeyama, Koji Ogata, Katsushi Fujii, Vittal K. Yachandra, Junko Yano, Shinichiro Nakamura.:
    "Structural Changes in the S3 State of the Oxygen Evolving Complex in Photosystem II"
    Chem. Phys. Lett., 651, 243-250, (2016).
  7. Yusuke Noda, Kaoru Ohno, Shinichiro Nakamura.:
    "Momentum-dependent band spin splitting in semiconducting MnO2 : A density functional calculation"
    Phys. Chem. Chem. phys.,18, 13294-13303, (2016).
  8. Kazuki Takase, Kengo Hyodo, Masakazu Morimoto, Yuko Kojima, Hiroyuki Mayama, Satoshi Yokojima, Shinichiro Nakamura and Kingo Uchida.:
    "Photoinduced reversible formation of a superhydrophilic surface by crystal growth of diarylethene"
    Chem. Commun., 52, 6885-6887, (2016).
  9. Koji Ogata, Taichi Yuki, Makoto Hatakeyama, Waka Uchida, and Shinichiro Nakamura.:
    "All-Atom Molecular Dynamics Simulation of Photo system ⅡEmbedded in Thylakoid Membrane"
    J. Am. Chem. Soc., 135, 15670-15673, 2013).
  10. Kingo Uchida, Naoki Nishikawa, Norikazu Izumi, Seiji Yamazoe, Hiroyuki Mayama, Yuko Kojima, Satoshi Yokojima, Shinichiro Nakamura, Kaoru Tsujii, and Masahiro Irie.:
    "Phototunable Diarylethene Microcrystalline Surfaces: Lotus and Petal Effects upon Wetting"
    Angew. Chem., Int. Ed., 49, 5942-5944, (2010).

Lab Members

Principal Investigator

Shinichiro Nakamura
Unit Leader

Core Members

Maho Nakata
Technical Scientist
Hiroo Kenzaki
Research Scientist

Contact information

2-1 Hirosawa,
Wako, Saitama
351-0198, Japan

Email: snakamura [at] riken.jp