Coordinate Group for Computational Real Materials Design

• Project/Area Number: 17064010
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: KASAI Hideaki Osaka University, 大学院・工学研究科, 教授 (00177354)
• Co-Investigator(Kenkyū-buntansha): HIROSE Kikuji 大阪大学, 大学院・工学研究科, 教授 (10073892) ; NAGAE Hitose 大阪大学, 大学院・基礎工学研究科, 助教 (10135676) ; SATOU Kazunori 大阪大学, 基礎工学研究科, 特任准教授 (60379097) ; ABE Kazutaka 東北大学, 電気通信研究所, 助教 (00361197) ; OSHIYAMA Atsushi 東京大学, 大学院・工学系研究科, 教授 (80143361)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥8,200,000 (Direct Cost: ¥8,200,000); Fiscal Year 2008: ¥2,300,000 (Direct Cost: ¥2,300,000); Fiscal Year 2007: ¥2,300,000 (Direct Cost: ¥2,300,000); Fiscal Year 2006: ¥2,300,000 (Direct Cost: ¥2,300,000); Fiscal Year 2005: ¥1,300,000 (Direct Cost: ¥1,300,000)
• Keywords: 計算機マテリアルデザイン / 物質反応デザイン / 第一原理計算量子シミュレーション / 第一原理計算 / 量子シミュレーション / 公開

Research Abstract

本研究組織は調整班であるため研究実績はない。
特定領域研究「磁性制御による動的量子反応デザイン手法の開発・公開」に携わる各機関の連絡・調整を行ってきた。

Research Products

• [Journal Article] Hydrogen peroxide adsorption on Fe-filled single-walled carbon nanotubes : a theoretical study (2009)
  • Author(s): Joaquin Moreno, Koichiro Kasai, Melanie David, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Journal of Physics : Condensed Matter 21 Pages: 64219-64219
  • Peer Reviewed
• [Journal Article] STM-induced switching of the hydrogen molecule in naphthalocyanine (2009)
  • Author(s): Abdulla Sarhan, Nelson B Arboleda Jr, Melanie David, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Journal of Physics : Condensed Matter 77 Pages: 64201-64201
  • Peer Reviewed
• [Journal Article] Pt monolayer on Fe(001) as an alternative cathode catalyst : a first principles study (2008)
  • Author(s): Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Surface and Interface Analysis 40 Pages: 1085-1087
  • Peer Reviewed
• [Journal Article] Effect of change in number of conduction electrons on the spin configuration in transition metal oxides (2008)
  • Author(s): Emi Minamitani, Robert Roleda, Wilson Agerico Dino, Tomoya Kishi, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Surface and Interface Analysis 40 Pages: 1078-1081
  • Peer Reviewed
• [Journal Article] Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study (2008)
  • Author(s): Tien Quang Nguyen, Mary Clare Sison Escano, Nobuaki Shimoji, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Physical Review B 77 Pages: 195307-195307
  • Peer Reviewed
• [Journal Article] DFT study on the adsorption of NO on iron tape-porphyrin (2008)
  • Author(s): Tien Quang Nguyen, Mary Clare Sison Escano, Nobuaki Shimoji, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Surface and Interface Analysis 40 Pages: 1082-1082
  • Peer Reviewed
• [Journal Article] Mounting a Hydrogenase Analogue on Calixarenes-Designing a Nature-Inspired Solid State Catalyst for Fuel Cells by Density Functional Theory (2008)
  • Author(s): Eben Sy Dy, Hideaki Kasai, Carl Redshaw
  • Journal Title: Surface and Interface Analysis 40 Pages: 1092-1097
  • Peer Reviewed
• [Journal Article] First principles calculations-based model for the reactive ion etching of metal oxide surfaces (2008)
  • Author(s): Melanie David, Rifki Muhida, Tanglaw Roman, Hiroshi Nakanishi, Wilson Dino, Hideaki Kasai, Fumiyoshi Takano, Hisashi Shima, Hiro Akinaga
  • Journal Title: VACUUM 83 Pages: 599-601
  • Peer Reviewed
• [Journal Article] Electronic Structure of LiSi (2008)
  • Author(s): Yoshiyuki Kubota, Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Journal of Alloys and Compounds 458 Pages: 151-157
  • NAID: 120005568359
  • Peer Reviewed
• [Presentation] A Screening Method for Constructing ReRAM Based on Computational Materials Design (2009)
  • Author(s): Tomoko Ohya, Hirofumi Kishi, Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: First International Symposium on Atomically Controlled Fabrication Technology-Surface and Thin Film Processing-
  • Place of Presentation: Icho-Kaikan, Osaka University
• [Presentation] A DFT-based Study of Small Water Cluster System (2009)
  • Author(s): Handoko Setyo Kuncoro, Melanie David Yadao, Rachid Belkada, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学
• [Presentation] Hydrogen storage in nano-pores on metal surfaces (2008)
  • Author(s): Hiroshi Nakanishi, Hideaki Kasai, Kunihiro Nobuhara, Tsuyoshi Sugimoto, Kyouichi Tange
  • Organizer: International Conference on Quantum Simulators and Design (QSD2008)
  • Place of Presentation: 日本科学未来館,東京都
• [Presentation] Quantum simulation case studies for solid surface-bound hydrogen atom states : potential energy treatment for H on Pt (2008)
  • Author(s): Tanglaw Roman, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: International Conference on Quantum Simulators and Design (QSD2008)
  • Place of Presentation: 日本科学未来館,東京都
• [Presentation] Elucidating H-CO repulsion on metal surfaces (2008)
  • Author(s): Tanglaw Roman, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: 11th Osaka University-De La Salle University Academic Workshop
  • Place of Presentation: De La Salle University-Manila, Philippines
• [Presentation] DFT study on the adsorption of NO on various metal tape-porphyrins (2008)
  • Author(s): Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: Waseda university, Tokyo
• [Presentation] The role of ligand effects in the modification of reactivity of bimetallic surfaces : Pt monolayer on various substrates (2008)
  • Author(s): Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: Waseda university, Tokyo
• [Presentation] 量子ダイナミクスシミュレーションNANIWAとその燃料電池開発への応用事例 (2008)
  • Author(s): 笠井秀明
  • Organizer: 第37回 薄膜・表面物理基礎講座計算機実習予定と技術的課題
  • Place of Presentation: 早稲田大学
• [Remarks]
  • URL: http://www.dyn.ap.eng.osaka-u.ac.jp/CMD11/
• [Remarks]
  • URL: http://www.dyn.ap.eng.osaka-u.ac.jp/CMD12/
• [Patent(Industrial Property Rights)] 実時間イメージング分光方法及び実時間イメージング分光装置 (2007)
  • Inventor(s): 武田淳
  • Industrial Property Rights Holder: よこはまティーエルオー株式会社
  • Acquisition Date: 2007-06-01
• [Patent(Industrial Property Rights)] スピン分極された白金を用いて反応を促進させる方法およびその利用 (2006)
  • Inventor(s): 笠井秀明, 中西寛, 津田宗幸
  • Industrial Property Rights Holder: 国立大学法人大阪大学
  • Filing Date: 2006-06-27