国際シンポジウム「相対論的電子論が拓く革新的機能材料設計」にて、口頭発表(1件)とポスター発表(10件)を行いました

国際シンポジウム「相対論的電子論が拓く革新的機能材料設計」において、当研究室関連の発表が11件ありました。
日程:2017年12月8日(金)~9日(土)
場所:首都大学東京 南大沢キャンパス 国際交流会館
主催:早稲田大学理工学研究所 プロジェクト研究「相対論的電子論が拓く革新的機能材料設計」

招待講演

  • J. Seino, M. Hayami, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, H. Nakai, "RAQET: Large-Scale Two-Component Relativistic Quantum Chemistry Program Package", A4, 2017/12/8 12:10-12:30.
  • ポスター発表

    • M. Fujinami, J. Seino, H. Nakai, "Chemical Reaction Prediction and Analysis Based on Informatics with Quantum Chemical Descriptors", P3, 2017/12/9 15:10-16:40.
    • K. Hiraga, Y. Ikabata, H. Nakai, "Development of Spin-Dependent Relativistic Time-Dependent Density Functional Theory Based on Infinite-Order Douglas-Kroll-Hess Method", P4, 2017/12/9 15:10-16:40.
    • T. Hirai, M. Okoshi, H. Nakai, "Theoretical study of temperature and pressure dependences of NO-CO reactions on Rh(111) surface", P5, 2017/12/9 15:10-16:40.
    • Y. Ikabata, Q. Wang, T. Yoshikawa, H. Nakai, "Time-Dependent Density Functional Study on Near-Infrared Absorption of Trioxotriangulene Derivatives", P6, 2017/12/9 15:10-16:40.
    • M. Imai, J. Ono, Y. Nishimura, H. Nakai, "Theoretical research of primary proton transfer in bacteriorhodopsin using DC-DFTB-metadynamics", P7, 2017/12/9 15:10-16:40.
    • R. Kageyama, M. Fujinami, Y. Ikabata, J. Seino, H. Nakai, "Semi-local machine learned kinetic energy functional for orbital-free DFT", P8, 2017/12/9 15:10-16:40.
    • Y. Nishimura, H. Nakai, "DC-DFTB-K: A Massively Parallel Chemical Reaction Dynamics Simulator for Huge Systems", P16, 2017/12/9 15:10-16:40.
    • J. Ono, M. Imai, Y. Nishimura, H. Nakai, "Proton delocalization in proton releasing group of bacteriorhodopsin revealed by DC-DFTB-MD simulations", P17, 2017/12/9 15:10-16:40.
    • T. Oyama, M. Hayami, Y. Ikabata, J. Seino, H. Nakai, "Two-Component Relativistic Density Functional Theory with Picture-Change Corrected Electron Density", P19, 2017/12/9 15:10-16:40.
    • T. Yoshikawa, H. Nakai, "Computerized implementation of divide-and-conquer-based higher-order electron-correlation methods", P27, 2017/12/9 15:10-16:40.
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