11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)(ドイツ)にて、招待講演(1件)とポスター発表(7件)を行いました

11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)において、当研究室関連の発表が8件ありました。

日程:2017年8月27日(日)~ 1日(土)
場所:GASTEIG Cultural Center Rosenheimer Str. 5
主催:WATOC 2017

招待講演

  • H. Nakai, " Chemical Reaction Simulations on CO2 Chemical Absorption Process", I-051, 2017/8/28 10:10-10:35.

ポスター発表

  • C.-P. Chou, H. Nakai, "Density-Functional Tight-Binding Parameterization for Metal-Organic Frameworks", PO2-68, 2017/8/29 20:00-22:00.
  • M. Okoshi, C.-P. Chou, H. Nakai, "Theoretical Analysis on Ion Conduction in Superconcentrated Electrolyte Solution for Na-ion Battery", PO1-233, 2017/8/28 20:00-22:00.
  • Y. Nishimura, H. Nakai, "Implementation of divide-and-conquer density-functional tight-binding method for large-scale quantum mechanical molecular dynamics simulations", PO1-225, 2017/8/28 20:00-22:00.
  • Y. Ikabata, T. Oyama, K. Hiraga, M. Hayami, J. Seino, H. Nakai, "Two-component relativistic density functional theory based on infinite-order Douglas-Kroll-Hess method", PO1-268, 2017/8/28 20:00-22:00.
  • Qi Wang, Yasuhiro Ikabata, Junji Seino, Yoshiaki Shoji, Takanori Fukushima, Hiromi Nakai, "Phosphorescent mechanism of arylboronic esters at room temperature", PO1-269, 2017/8/28 20:00-22:00.
  • Mikito Fujinami, Junji Seino, Hiromi Nakai, "Reaction-prediction scheme based on quantum chemical information and machine learning", PO1-280, 2017/8/28 20:00-22:00.
  • A. W. Sakti, Y. Nishimura, C.-P. Chou, H. Nakai , "Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in the Bulk Ices and Liquid Water", PO1-305, 2017/8/28 20:00-22:00.
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