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SHIMOJO FUYUKI  下條 冬樹

ORCIDConnect your ORCID iD *help
… Alternative Names

SIMOJO Fuyuki  下條 冬樹

SHIMOJO Fuyuki  下條 冬樹

下条 冬樹  シモジョウ フユキ

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Researcher Number 60253027
Other IDs
External Links
Affiliation (Current) 2025: 熊本大学, 大学院先端科学研究部(理), 教授
Affiliation (based on the past Project Information) *help 2021 – 2025: 熊本大学, 大学院先端科学研究部(理), 教授
2016 – 2019: 熊本大学, 大学院先端科学研究部(理), 教授
2015: 熊本大学, 大学院先端科学研究部, 教授
2010 – 2014: 熊本大学, 自然科学研究科, 教授
2012: 熊本大学, 大学院・自然科学研究科, 教授 … More
2008: 熊本大学, 理学部, 准教授
2007 – 2008: Kumamoto University, 大学院・自然科学研究科, 准教授
2007: 国立大学法人熊本大学, 理学部, 准教授
2006: 国立大学法人 熊本大学, 理学部, 助教授
2006: Kumamoto University, Graduate School of Science and Technology, Associate Professor, 大学院自然科学研究科, 助教授
2006: Kumamoto University, Faculty of Science, Associate Professor
2002 – 2005: 熊本大学, 理学部, 助教授
2000 – 2001: 広島大学, 総合科学部, 助手
1999: 広島大, 総合科学部, 助手
1995 – 1998: 広島大学, 総合科学部, 助手
1996: 広島大学, 理学部, 助手 Less
Review Section/Research Field
Principal Investigator
物性一般(含基礎論) / Mathematical physics/Fundamental condensed matter physics / 固体物性Ⅱ(磁性・金属・低温) / Basic Section 26020:Inorganic materials and properties-related / Basic Section 28030:Nanomaterials-related / Condensed matter physics II / Science and Engineering / Science and Engineering
Except Principal Investigator
Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related / Condensed matter physics I … More / Science and Engineering / 物性一般(含基礎論) / Quantum beam science / Nanomaterials chemistry / Metal making engineering / Structural/Functional materials / Physics / Mathematical physics/Fundamental condensed matter physics / Petrology/Mineralogy/Science of ore deposit Less
Keywords
Principal Investigator
シミュレーション / 分子動力学法 / 第一原理計算 / 理論 / 第一原理分子動力学法 / 液体 / 構造不規則系 / 計算物理 / カルコゲン / セレン … More / 擬ポテンシャル / ペロブスカイト型酸化物 / プロトン伝導 / 機械学習 / 水素 / 非金属・金属転移 / 超イオン伝導 / 高速イオン移動 / 電子状態 / 動的性質 / 不規則凝縮系 / 非断熱・非平衡現象 / ナノ組織化 / 非断熱過程 / Simulation / Molecular dynamics / First principles / ab initio / Noble metal / Halide / Liquid / Molten salt / ハロゲン / 溶解塩 / 貴金属 / ハロゲン化物 / 溶融塩 / 非弾性散乱 / ダイナミクス / 共有結合 / 高圧環境 / 並列計算 / 電子状態計算 / 分割統治法 / オーダーN法 / 表面再構成 / 第一原理 / 界面 / 表面 / 分子吸着 / プロトン / 燃料電池 / 格子欠陥 / ナノ材料 / 表面・界面物性 / 刃状転位 / グラファイト / ナノ構造 / 砒素 / 半導体・金属転移 / クラスター / イオウ / ルビジウム / テルル / ペロブスカイト酸化物 / 凝ポテンシャル / 超イオン伝導体 / 高速イオン移動現象 … More
Except Principal Investigator
磁場配向 / X線非弾性散乱 / ナノ構造化グラファイト / グラフェン / 分子動力学 / シミュレーション / X線小角散乱 / 放射光 / 金属-非金属転移 / 流体セレン / 流体水銀 / 超臨界金属流体 / 磁性イオン利用 / ゼオライト / 配向体作製 / 酸素透過性 / 混合導電性酸化物 / X線 / 低温 / 物性実験 / X線 / 機能性材料 / 価数選択 / 超低温 / 元素選択 / 原子イメージング / 3D活性サイト科学 / 計算材料科学 / 第一原理分子動力学 / ナノチューブ・フラーレン / Mixed potential / Electrode reaction / Molecular dynamics / Soft X-ray spectroscopy / Schottky barrier / Space charge layer / Solid state ionics / Nanoionics / 混成電位 / 電極反応 / 軟X線分光法 / ショットキー障壁 / 空間電荷層 / 固体イオニクス / ナノイオニクス / fuel cell technology / ball milling / hydrogen desorption spectra / magnesium hydride / catalysts / nano-structured graphite / lithium nitride / hydrogen storage / 化学吸着 / 物理吸着 / 水素・炭素結合 / 高圧水素ガス雰囲気 / ナノ構造化 / 水素貯蔵特性 / 黒鉛(グラファイト) / ガス質量数分析 / 機械的ミリング処理 / 燃料電池 / ナノ複合化マグネシウム / 触媒効果 / リチウム窒素化合物 / 水素貯蔵 / Selenium / Rubidium / Mercury / Density fluctuations / Static and dynamic structure / Synchrotron radiation / Metal-nonmetal transition / Supercritical fluids / X線回析 / 密度のゆらぎ / 水銀 / 密度ゆらぎ / X線回折 / ダイナミクス / 表面 / 液体金属 / フォノンダイナミクス / 超高真空 / フォノン / 液体表面 / 惑星 / 地球 / 金属化 / 超高圧 / MgO / タングステン、銅 / 地球・惑星内部 / 軽元素物質の金属化 / 金、白金 / 圧力スケール / 状態方程式 / 衝撃圧縮 / エネルギー伝達 / フェムト秒分光 / 高効率太陽光発電材料 / ナノ材料 / 光物性 / 格子欠陥 / カーボンナノチューブ / 第一原理・古典ハイブリッド法 / 分子動力学シミュレーション / 偽2元系 / 非等価溶融塩 / 融解前駆現象 / 誘電遮蔽 / 速度相関関数 / 二体ポテンシャル / 溶融塩3元系 / イオン伝導度 / イオン結晶3元系 / マイクロプラズマ / 超臨界 / 電子状態 / 液体アルカリ-Te混合系 / 光誘起構造変化 / カルコゲン八員環分子 / 鎖構造 / 半導体・金属転移 / 液体セレン / 第一原理分子動力学シミュレーション / エネルギー分散X線回折 Less
  • Research Projects

    (30 results)
  • Research Products

    (355 results)
  • Co-Researchers

    (52 People)
  •  第一原理に基づく不規則凝縮系の構造と物性の熱力学的解明Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      2025 – 2027
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 26020:Inorganic materials and properties-related
    • Research Institution
      Kumamoto University
  •  磁性化処理で発現するゼオライトの特異な低磁場配向性の挙動解明と材料設計への応用

    • Principal Investigator
      松田 元秀
    • Project Period (FY)
      2024 – 2027
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
    • Research Institution
      Kumamoto University
  •  Structural Design of Selective Oxygen Highly Permeable Materials Based on a Complete Understanding of Oxygen Permeation Kinetics in Mixed Conducting Oxides

    • Principal Investigator
      Matsuda Motohide
    • Project Period (FY)
      2021 – 2023
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
    • Research Institution
      Kumamoto University
  •  機能性ナノ構造物質における非断熱・非平衡現象の第一原理的解明Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      2021 – 2024
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 28030:Nanomaterials-related
    • Research Institution
      Kumamoto University
  •  Correlations between element- and electron-states-selective three-dimensional atomic arrangements and low temperature neture of materials

    • Principal Investigator
      Hosokawa Shinya
    • Project Period (FY)
      2017 – 2019
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Quantum beam science
    • Research Institution
      Kumamoto University
  •  Large-scale first-principles simulations of non-adiabatic and non-equilibrium phenomena in nano-structured materialsPrincipal Investigator

    • Principal Investigator
      Shimojo Fuyuki
    • Project Period (FY)
      2016 – 2018
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Mathematical physics/Fundamental condensed matter physics
    • Research Institution
      Kumamoto University
  •  Molecular dynamics study on dissociation of carbon source molecules for design of carbon nanotube and graphene without defects

    • Principal Investigator
      Shibuta Yasushi
    • Project Period (FY)
      2016 – 2017
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Nanomaterials chemistry
    • Research Institution
      The University of Tokyo
  •  Characteristic features of phonon modes on the liquid surface: Observation by inelastic x-ray scattering

    • Principal Investigator
      Hosokawa Shinya
    • Project Period (FY)
      2014 – 2016
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Mathematical physics/Fundamental condensed matter physics
    • Research Institution
      Kumamoto University
  •  分割統治法に基づく大規模電子状態計算法の確立と分子動力学法への応用Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      2011 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Kumamoto University
  •  Study of metallization of light element materials and pressure scale, and the application to earth and planet interior

    • Principal Investigator
      MASHIMO TSutomu
    • Project Period (FY)
      2011 – 2014
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Petrology/Mineralogy/Science of ore deposit
    • Research Institution
      Kumamoto University
  •  Effects of high-pressure environments on atomic dynamics in disordered materials with covalent bondsPrincipal Investigator

    • Principal Investigator
      SHIMOJO FUYUKI
    • Project Period (FY)
      2011 – 2013
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Condensed matter physics II
    • Research Institution
      Kumamoto University
  •  A study of ultrafast excitonic transfer processes in light-harvesting dendrimers with focusing on their temperature dependence

    • Principal Investigator
      AKAI Ichiro
    • Project Period (FY)
      2010 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Condensed matter physics I
    • Research Institution
      Kumamoto University
  •  マルチスケールシミュレーション法の開発とカーボン系ナノ材料への適用

    • Principal Investigator
      星野 公三
    • Project Period (FY)
      2007 – 2008
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Hiroshima University
  •  Transport phenomena and potential determination in noble metal halide by molecular dynamics simulation -Study on superionic conductor and ionic

    • Principal Investigator
      MATSUNAGA Shigeki
    • Project Period (FY)
      2005 – 2008
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Condensed matter physics I
    • Research Institution
      Nagaoka National College of Technology
  •  Ab initio Molecular-Dynamics Study of Dynamic and Electronic Properties of Molten Noble-Metal HalidesPrincipal Investigator

    • Principal Investigator
      SHIMOJO Fuyuki
    • Project Period (FY)
      2005 – 2006
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Mathematical physics/Fundamental condensed matter physics
    • Research Institution
      Kumamoto University
  •  分子シミュレーションによる超臨界流体の構造と電子状態

    • Principal Investigator
      仙田 康浩
    • Project Period (FY)
      2004 – 2005
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Kanazawa University
  •  Computer Simulation Study of Nanoionics PhenomenaPrincipal Investigator

    • Principal Investigator
      SHIMOJO Fuyuki
    • Project Period (FY)
      2004 – 2008
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Kumamoto University
  •  Basic research for the development of coupled reactivity of electrons and ions by nano-space design of oxide hetero-composites

    • Principal Investigator
      YAMAGUCHI Shu
    • Project Period (FY)
      2004 – 2006
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Metal making engineering
    • Research Institution
      The University of Tokyo
  •  ナノ構造化グラファイト中の水素の動的挙動に関する数値シミュレーション-第一原理・古典融合型分子動力学法-Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      2002 – 2003
    • Research Category
      Grant-in-Aid for Young Scientists (B)
    • Research Field
      物性一般(含基礎論)
    • Research Institution
      Kumamoto University
  •  Development of High-performance Hydrogen Storage Materials by introducing Nano-interstitial Spaces Sites by Mechanical Ball Milling

    • Principal Investigator
      FUJII Hironobu
    • Project Period (FY)
      2002 – 2003
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Structural/Functional materials
    • Research Institution
      HIROSHIMA UNIVERSITY
  •  液体砒素・カルコゲン混合系における非金属・金属転移の第一原理シミュレーションPrincipal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      2000 – 2001
    • Research Category
      Grant-in-Aid for Encouragement of Young Scientists (A)
    • Research Field
      物性一般(含基礎論)
    • Research Institution
      Hiroshima University
  •  液体砒素・カルコゲン混合系における非金属・金属転移の第一原理シミュレーションPrincipal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1999
    • Research Category
      Grant-in-Aid for Encouragement of Young Scientists (A)
    • Research Field
      物性一般(含基礎論)
    • Research Institution
      Hiroshima University
  •  Structural Studies of Supercritical Fluid Metals using Synchrotron Radiation

    • Principal Investigator
      TAMURA Kozaburo
    • Project Period (FY)
      1999 – 2003
    • Research Category
      Grant-in-Aid for Specially Promoted Research
    • Review Section
      Physics
    • Research Institution
      KYOTO UNIVERSITY
      Hiroshima University
  •  超臨界金属流体の短・中・長距離構造の解明

    • Principal Investigator
      TAMURA Kozaburo
    • Project Period (FY)
      1998 – 2000
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      物性一般(含基礎論)
    • Research Institution
      Hiroshima University
  •  液体カルコゲン混合系における非金属・金属転移の第一原理シミュレーション

    • Principal Investigator
      星野 公三
    • Project Period (FY)
      1998 – 1999
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      物性一般(含基礎論)
    • Research Institution
      Hiroshima University
  •  第一原理分子動力学法によるセリア系酸化物中のプロトン伝導機構の研究Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1997
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Hiroshima University
  •  液体カルコゲンにおける非金属・金属転移の第一原理シミュレーションPrincipal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1997 – 1998
    • Research Category
      Grant-in-Aid for Encouragement of Young Scientists (A)
    • Research Field
      固体物性Ⅱ(磁性・金属・低温)
    • Research Institution
      Hiroshima University
  •  第一原理分子動力学法によるペロブスカイト型酸化物中のプロトン伝導機構の研究Principal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Hiroshima University
  •  液体セレンにおける非金属・金属転移の第一原理シミュレーションPrincipal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Encouragement of Young Scientists (A)
    • Research Field
      固体物性Ⅱ(磁性・金属・低温)
    • Research Institution
      Hiroshima University
  •  固体内高速イオン移動現象とその電子状態の第一原理シミュレーションPrincipal Investigator

    • Principal Investigator
      下條 冬樹
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Hiroshima University

All 2024 2023 2022 2021 2019 2018 2017 2016 2014 2013 2012 2011 2010 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [Book] 「ナノイオニクス-最新技術とその展望-」(監修:山口周)分担執筆2008

    • Author(s)
      下條冬樹
    • Total Pages
      308
    • Publisher
      シーエムシー出版
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Book] ナノイオニクス-最新技術とその展望-2008

    • Author(s)
      下條冬樹,渡邉聡
    • Publisher
      シーエムシー出版
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Book] Physics of Solid State Ionics (分担執筆)2006

    • Author(s)
      F.Shimojo
    • Total Pages
      346
    • Publisher
      Research Signpost
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Book] Physics of Solid State Ionics2006

    • Author(s)
      F. Shimojo
    • Publisher
      Research Signpost
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Book] Physics of Solid State Ionics(分担執筆)2006

    • Author(s)
      F.Shimojo
    • Total Pages
      346
    • Publisher
      Research Signpost
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Book] Physics of Solid State Ionics(分担執筆)2006

    • Author(s)
      F.Shimojo
    • Total Pages
      346
    • Publisher
      Research Signpost
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Construction of machine-learning interatomic potential under heat flux regularization and its application to power spectrum analysis for silver chalcogenides2024

    • Author(s)
      Shimamura Kohei、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Computer Physics Communications

      Volume: 294 Pages: 11-11

    • DOI

      10.1016/j.cpc.2023.108920

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-23K21069
  • [Journal Article] Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO<sub>3</sub> with Neural Network Quantum Molecular Dynamics2023

    • Author(s)
      Linker Thomas M.、Nomura Ken-ichi、Fukushima Shogo、Kalia Rajiv K.、Krishnamoorthy Aravind、Nakano Aiichiro、Shimamura Kohei、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      Nano Letters

      Volume: 23 Issue: 16 Pages: 7456-7462

    • DOI

      10.1021/acs.nanolett.3c01885

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Journal Article] Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu-Ni(111) Catalyst2023

    • Author(s)
      Yutomo Erik Bhekti、Noor Fatimah Arofiati、Winata Toto、Shimamura Kohei、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 127 Issue: 38 Pages: 19258-19268

    • DOI

      10.1021/acs.jpcc.3c04687

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Journal Article] Large-scale Molecular-dynamics Simulations of SiO2 Melt under High Pressure with Robust Machine-learning Interatomic Potentials2023

    • Author(s)
      Wakabayashi Daisuke、Shimamura Kohei、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 92 Issue: 7 Pages: 4-4

    • DOI

      10.7566/jpsj.92.074002

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-20K14584, KAKENHI-PROJECT-23K21069
  • [Journal Article] Atomic and electronic structures of an Ag-containing 4A zeolite2023

    • Author(s)
      Hosokawa Shinya、Kobayashi Kentaro、Koura Akihide、Shimojo Fuyuki、Tezuka Yasuhisa、Adachi Jun-ichi、Onodera Yohei、Kohara Shinji、Tajiri Hiroo、Chokkalingam Anand、Wakihara Toru
    • Journal Title

      Microporous and Mesoporous Materials

      Volume: 359 Pages: 112662-112662

    • DOI

      10.1016/j.micromeso.2023.112662

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K12662, KAKENHI-PUBLICLY-23H04117, KAKENHI-PROJECT-23K21069
  • [Journal Article] Atomic and Electronic Structures on a Mordenite Zeolite2023

    • Author(s)
      Hosokawa Shinya、Sato Hitoshi、Tezuka Yasuhisa、Adachi Jun-ichi、Kimura Koji、Hayashi Koichi、Kohara Shinji、Tajiri Hiroo、Kobayashi Kentaro、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      e-J. Surf. Sci. Nanotechnol.

      Volume: 22 Issue: 1 Pages: 25-31

    • DOI

      10.1380/ejssnt.2023-063

    • ISSN
      1348-0391
    • Year and Date
      2023-09-21
    • Language
      English
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-22K12662, KAKENHI-PUBLICLY-23H04117, KAKENHI-PROJECT-23K21069
  • [Journal Article] High-throughput computation and machine learning of refractive index of polymers2023

    • Author(s)
      Mishra Ankit、Rajak Pankaj、Irie Ayu、Fukushima Shogo、Kalia Rajiv K.、Nakano Aiichiro、Nomura Ken-ichi、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      Applied Physics Letters

      Volume: 123 Issue: 12 Pages: 121901-121901

    • DOI

      10.1063/5.0161198

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23KJ1767, KAKENHI-PROJECT-23K21069
  • [Journal Article] Efficient Training of the Machine-Learning Interatomic Potential Based on an Artificial Neural Network for Estimating the Helmholtz Free Energy of Alkali Metals2023

    • Author(s)
      Fukushima Shogo、Shimamura Kohei、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 92 Issue: 5 Pages: 5-5

    • DOI

      10.7566/jpsj.92.054005

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-23K21069
  • [Journal Article] Importance of Adjusting Coefficients in Cost Function for Construction of High-Accuracy Machine-Learning Interatomic Potential2022

    • Author(s)
      Irie Ayu、Shimamura Kohei、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 91 Issue: 4 Pages: 045002-045002

    • DOI

      10.7566/jpsj.91.045002

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-23K21069
  • [Journal Article] Squishing Skyrmions: Symmetry-Guided Dynamic Transformation of Polar Topologies Under Compression2022

    • Author(s)
      Linker Thomas、Nomura Ken-ichi、Fukushima Shogo、Kalia Rajiv K.、Krishnamoorthy Aravind、Nakano Aiichiro、Shimamura Kohei、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 13 Issue: 48 Pages: 11335-11345

    • DOI

      10.1021/acs.jpclett.2c03029

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics2022

    • Author(s)
      Linker Thomas、Nomura Ken-ichi、Aditya Anikeya、Fukushima Shogo、Kalia Rajiv K.、Krishnamoorthy Aravind、Nakano Aiichiro、Rajak Pankaj、Shimamura Kohei、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      Science Advances

      Volume: 8 Issue: 12

    • DOI

      10.1126/sciadv.abk2625

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S2022

    • Author(s)
      Misawa Masaaki、Hokyo Hinata、Fukushima Shogo、Shimamura Kohei、Koura Akihide、Shimojo Fuyuki、Kalia Rajiv K.、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      Scientific Reports

      Volume: 12 Issue: 1 Pages: 19458-19458

    • DOI

      10.1038/s41598-022-24004-z

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-20K14378, KAKENHI-PROJECT-23K21069
  • [Journal Article] Ab Initio Molecular-Dynamics Study of Structural and Bonding Properties of Liquid Fe-Light-Element-O Systems Under High Pressure2022

    • Author(s)
      Ohmura Satoshi、Shimojo Fuyuki、Tsuchiya Taku
    • Journal Title

      Frontiers in Earth Science

      Volume: 10

    • DOI

      10.3389/feart.2022.873088

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-ORGANIZER-15H05826, KAKENHI-INTERNATIONAL-15K21712, KAKENHI-PROJECT-20H01994, KAKENHI-PROJECT-21K03703, KAKENHI-PROJECT-21K03705, KAKENHI-PROJECT-23K21069
  • [Journal Article] Hydrogen Bonding in Liquid Ammonia2022

    • Author(s)
      Krishnamoorthy Aravind、Nomura Ken-ichi、Baradwaj Nitish、Shimamura Kohei、Ma Ruru、Fukushima Shogo、Shimojo Fuyuki、Kalia Rajiv K.、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 13 Issue: 30 Pages: 7051-7057

    • DOI

      10.1021/acs.jpclett.2c01608

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Towards computational polar-topotronics: Multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires2022

    • Author(s)
      Linker Thomas、Fukushima Shogo、Kalia Rajiv K.、Krishnamoorthy Aravind、Nakano Aiichiro、Nomura Ken-ichi、Shimamura Kohei、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      Frontiers in Nanotechnology

      Volume: 4 Pages: 884149-884149

    • DOI

      10.3389/fnano.2022.884149

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-22K03454, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Photoexcitation-Induced Nonthermal Ultrafast Loss of Long-Range Order in GeTe2022

    • Author(s)
      Yang Liqiu、Tiwari Subodh C.、Fukushima Shogo、Shimojo Fuyuki、Kalia Rajiv K.、Nakano Aiichiro、Vashishta Priya、Branicio Paulo S.
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 13 Issue: 43 Pages: 10230-10236

    • DOI

      10.1021/acs.jpclett.2c02448

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Thickness dependence of dielectric constant of alumina films based on first-principles calculations2022

    • Author(s)
      Fukushima Shogo、Kalia Rajiv K.、Nakano Aiichiro、Shimojo Fuyuki、Vashishta Priya
    • Journal Title

      Applied Physics Letters

      Volume: 121 Issue: 6 Pages: 062902-062902

    • DOI

      10.1063/5.0106721

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Estimating thermal conductivity of α-Ag2Se using ANN potential with Chebyshev descriptor2021

    • Author(s)
      Shimamura Kohei、Takeshita Yusuke、Fukushima Shogo、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Chemical Physics Letters

      Volume: 778 Pages: 138748-138748

    • DOI

      10.1016/j.cplett.2021.138748

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] 第一原理計算と機械学習による固体材料における衝撃圧縮特性の分子動力学解析2021

    • Author(s)
      三澤賢明,島村孝平,下條冬樹
    • Journal Title

      日本セラミックス協会協会誌「セラミックス」

      Volume: 56 Pages: 674-677

    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Journal Article] Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential Based on Artificial Neural Networks2021

    • Author(s)
      Irie Ayu、Fukushima Shogo、Koura Akihide、Shimamura Kohei、Shimojo Fuyuki
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 90 Issue: 9 Pages: 094603-094603

    • DOI

      10.7566/jpsj.90.094603

    • NAID

      210000159250

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics2021

    • Author(s)
      Krishnamoorthy Aravind、Nomura Ken-ichi、Baradwaj Nitish、Shimamura Kohei、Rajak Pankaj、Mishra Ankit、Fukushima Shogo、Shimojo Fuyuki、Kalia Rajiv、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      Physical Review Letters

      Volume: 126 Issue: 21 Pages: 216403-216403

    • DOI

      10.1103/physrevlett.126.216403

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-23K21069
  • [Journal Article] Deep Well Trapping of Hot Carriers in a Hexagonal Boron Nitride Coating of Polymer Dielectrics2021

    • Author(s)
      Linker Thomas、Wang Yifei、Mishra Ankit、Kamal Deepak、Cao Yang、Kalia Rajiv K.、Nakano Aiichiro、Ramprasad Rampi、Shimojo Fuyuki、Sotzing Gregory、Vashishta Priya
    • Journal Title

      ACS Applied Materials &amp; Interfaces

      Volume: 13 Issue: 50 Pages: 60393-60400

    • DOI

      10.1021/acsami.1c14587

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Journal Article] Molecular Dynamics Simulation of Shock Compression Behavior Based on First-Principles Calculation and Machine-Learning2021

    • Author(s)
      三澤賢明,島村孝平,下條冬樹
    • Journal Title

      The Review of High Pressure Science and Technology

      Volume: 31 Issue: 3 Pages: 132-139

    • DOI

      10.4131/jshpreview.31.132

    • NAID

      130008159019

    • ISSN
      0917-639X, 1348-1940
    • Language
      Japanese
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K14378, KAKENHI-PROJECT-23K21069
  • [Journal Article] Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments2021

    • Author(s)
      Rajak Pankaj、Baradwaj Nitish、Nomura Ken-ichi、Krishnamoorthy Aravind、Rino Jose P.、Shimamura Kohei、Fukushima Shogo、Shimojo Fuyuki、Kalia Rajiv、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 12 Issue: 25 Pages: 6020-6028

    • DOI

      10.1021/acs.jpclett.1c01272

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K14676, KAKENHI-PROJECT-21J10836, KAKENHI-PROJECT-23K21069
  • [Journal Article] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2019

    • Author(s)
      I. C. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen
    • Journal Title

      Nature Photonics

      Volume: 印刷中 Issue: 6 Pages: 425-430

    • DOI

      10.1038/s41566-019-0387-5

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under high pressure2019

    • Author(s)
      Satoshi Ohmura and Fuyuki Shimojo
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 31 Issue: 21 Pages: 215101-215101

    • DOI

      10.1088/1361-648x/ab0a35

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-18H04371, KAKENHI-PROJECT-16K05478
  • [Journal Article] Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles2019

    • Author(s)
      M. Misawa, H. Hashimoto, R. K. Kalia, S. Matsumoto, A. Nakano, F. Shimojo, J. Takada, S. Tiwari, K. Tsuruta, and P. Vashishta
    • Journal Title

      Scientific Reports

      Volume: 9 Issue: 1 Pages: 1828-1828

    • DOI

      10.1038/s41598-019-38540-8

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-18H01708
  • [Journal Article] Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations2019

    • Author(s)
      S. Munejiri, F. Shimojo, K. Hoshino, M. Inui
    • Journal Title

      Journal of Non-Crystalline Solids

      Volume: 510 Pages: 15-19

    • DOI

      10.1016/j.jnoncrysol.2019.01.021

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean2019

    • Author(s)
      K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 349-359

    • DOI

      10.1002/jcc.25606

    • NAID

      120006734928

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16K17782, KAKENHI-PROJECT-18K03825, KAKENHI-PLANNED-17H06353
  • [Journal Article] Polytypism in Ultra-Thin Tellurium2019

    • Author(s)
      A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. Rao, N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. S. Tiwary P. Vashishta, V. Kochat, and P. M. Ajayan
    • Journal Title

      2D Materials

      Volume: 6 Issue: 1 Pages: 015013-015013

    • DOI

      10.1088/2053-1583/aae7f6

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Electronic structures and impurity cluster features in Mg-Zn-Y alloys with a synchronized long-period stacking ordered phase2018

    • Author(s)
      S. Hosokawa, K. Maruyama, K. Kobayashi, J. R. Stellhorn, B. Paulus, A. Koura, F. Shimojo, T. Tsumuraya, M. Yamasaki, Y. Kawamura, S. Yoshioka, and H. Sato
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 762 Pages: 797-805

    • DOI

      10.1016/j.jallcom.2018.05.163

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K18738, KAKENHI-PLANNED-18H05476, KAKENHI-ORGANIZER-26105001, KAKENHI-PROJECT-17H02814, KAKENHI-PROJECT-18F16796, KAKENHI-PROJECT-16K05478, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PROJECT-16H02404
  • [Journal Article] Static structure of liquid GeSe under pressure: ab initio molecular dynamics simulations2018

    • Author(s)
      A. Koura and F. Shimojo
    • Journal Title

      Physica Status Solidi B

      Volume: 255 Issue: 11

    • DOI

      10.1002/pssb.201800103

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer2018

    • Author(s)
      L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Journal Title

      Nano Letters

      Volume: 18 Issue: 8 Pages: 4653-4658

    • DOI

      10.1021/acs.nanolett.8b00474

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: Observation by inelastic x-ray scattering2018

    • Author(s)
      M. Inui, A. Koura, Y. Kajihara, S. Hosokawa, A. Chiba, K. Kimura, F. Shimojo, S. Tsutsui, and A. Q. R. Baron
    • Journal Title

      Physical Review B

      Volume: 97 Issue: 17 Pages: 174203-174203

    • DOI

      10.1103/physrevb.97.174203

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K18738, KAKENHI-PROJECT-16H06285, KAKENHI-ORGANIZER-26105001, KAKENHI-PROJECT-17H02814, KAKENHI-PROJECT-16K05475, KAKENHI-PROJECT-16K05478, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PROJECT-16K05521
  • [Journal Article] Photo-induced lattice contraction in layered materials2018

    • Author(s)
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 30 Issue: 32 Pages: 32LT02-32LT02

    • DOI

      10.1088/1361-648x/aad022

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Role of H transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study2018

    • Author(s)
      C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 9 Issue: 22 Pages: 6517-6523

    • DOI

      10.1021/acs.jpclett.8b02151

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Electronic Structure of Titania Nanosheets with Vacancies Based on Nonadiabatic Quantum Molecular Dynamics Simulations2018

    • Author(s)
      Y. Uchida, M. Hara, A. Funatsu, and F. Shimojo
    • Journal Title

      Physica Status Solidi B

      Volume: 255 Issue: 11

    • DOI

      10.1002/pssb.201700689

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Phonon excitations in a single crystal Mg 85 Zn 6 Y 9 with a synchronized long-period stacking ordered phase2018

    • Author(s)
      S. Hosokawa, J. R. Stellhorn, H. Ikemoto, K. Mimura, K. Wakita, and N. Mamedov
    • Journal Title

      Acta Materialia

      Volume: 146 Pages: 273-279

    • DOI

      10.1016/j.actamat.2017.12.053

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PUBLICLY-16H01553, KAKENHI-ORGANIZER-26105001, KAKENHI-PROJECT-17H02814, KAKENHI-PROJECT-17H03431
  • [Journal Article] Viscoelastic anomaly accompanying anti-crossing behaviour in liquid As2Se32018

    • Author(s)
      M. Inui, A. Q. R. Baron, Y. Kajihara, K. Matsuda, S. Hosokawa, K. Kimura, Y. Tsuchiya, F. Shimojo, M. Yao, S. Tsutsui, D. Ishikawa, and K. Tamura
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 30 Issue: 28 Pages: 28LT02-28LT02

    • DOI

      10.1088/1361-648x/aacab5

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18K18738, KAKENHI-PROJECT-16H06285, KAKENHI-ORGANIZER-26105001, KAKENHI-PROJECT-17H02814, KAKENHI-PROJECT-18H01142, KAKENHI-PROJECT-16K05475, KAKENHI-PROJECT-16K05478, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] Meteorite impacts on ancient oceans opened up multiple NH3 production pathways2017

    • Author(s)
      Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, and Shigenori Tanaka
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 印刷中 Issue: 18 Pages: 11655-11667

    • DOI

      10.1039/c7cp00870h

    • NAID

      120006318803

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17782, KAKENHI-PROJECT-16K05478, KAKENHI-PLANNED-17H06353
  • [Journal Article] Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces2017

    • Author(s)
      Hong Sungwook、Krishnamoorthy Aravind、Rajak Pankaj、Tiwari Subodh、Misawa Masaaki、Shimojo Fuyuki、Kalia Rajiv K.、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      Nano Letters

      Volume: 17 Issue: 8 Pages: 4866-4872

    • DOI

      10.1021/acs.nanolett.7b01727

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16J05234
  • [Journal Article] Conformation and catalytic activity of nickel-carbon cluster for ethanol dissociation in carbon nanotube synthesis: Ab initio molecular dynamics simulation2017

    • Author(s)
      Fukuhara Satoru、Shimojo Fuyuki、Shibuta Yasushi
    • Journal Title

      Chemical Physics Letters

      Volume: 679 Pages: 164-171

    • DOI

      10.1016/j.cplett.2017.04.086

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16K13622
  • [Journal Article] Ab initio simulation of permanent densification in silica glass2017

    • Author(s)
      Ryuo Emina、Wakabayashi Daisuke、Koura Akihide、Shimojo Fuyuki
    • Journal Title

      Physical Review B

      Volume: 96 Issue: 5

    • DOI

      10.1103/physrevb.96.054206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Picosecond amorphization of SiO2 stishovite under tension2017

    • Author(s)
      Misawa Masaaki、Ryuo Emina、Yoshida Kimiko、Kalia Rajiv K.、Nakano Aiichiro、Nishiyama Norimasa、Shimojo Fuyuki、Vashishta Priya、Wakai Fumihiro
    • Journal Title

      Science Advances

      Volume: 3 Issue: 5 Pages: 1-7

    • DOI

      10.1126/sciadv.1602339

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16K14411, KAKENHI-PROJECT-15K21768
  • [Journal Article] Efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach2017

    • Author(s)
      S. Yamada, F. Shimojo, R. Akashi, and S. Tsuneyuki
    • Journal Title

      Physical Review B

      Volume: 95 Issue: 4 Pages: 045106-045106

    • DOI

      10.1103/physrevb.95.045106

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PROJECT-26286085, KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-15K20940
  • [Journal Article] Reactivity of Sulfur Molecules on MoO3 (010) Surface2017

    • Author(s)
      Misawa Masaaki、Tiwari Subodh、Hong Sungwook、Krishnamoorthy Aravind、Shimojo Fuyuki、Kalia Rajiv K.、Nakano Aiichiro、Vashishta Priya
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 8 Issue: 24 Pages: 6206-6210

    • DOI

      10.1021/acs.jpclett.7b03011

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16J05234
  • [Journal Article] Pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations2017

    • Author(s)
      Koura Akihide、Shimojo Fuyuki
    • Journal Title

      EPJ Web of Conferences

      Volume: 151 Pages: 01002-01002

    • DOI

      10.1051/epjconf/201715101002

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Ultrafast non-radiative dynamics of atomically thin MoSe22017

    • Author(s)
      Lin Ming-Fu、Kochat Vidya、Krishnamoorthy Aravind、Bassman Lindsay、Weninger Clemens、Zheng Qiang、Zhang Xiang、Apte Amey、Tiwary Chandra Sekhar、Shen Xiaozhe、Li Renkai、Kalia Rajiv、Ajayan Pulickel、Nakano Aiichiro、Vashishta Priya、Shimojo Fuyuki、Wang Xijie、Fritz David M.、Bergmann Uwe
    • Journal Title

      Nature Communications

      Volume: 8 Issue: 1

    • DOI

      10.1038/s41467-017-01844-2

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics study2017

    • Author(s)
      Sato Ryuhei、Shibuta Yasushi、Shimojo Fuyuki、Yamaguchi Shu
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 30 Pages: 20198-20205

    • DOI

      10.1039/c7cp01650f

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-26249115, KAKENHI-PROJECT-17J05283
  • [Journal Article] Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism2017

    • Author(s)
      Kochat Vidya、Apte Amey、Hachtel Jordan A.、Kumazoe Hiroyuki、Krishnamoorthy Aravind、Susarla Sandhya、Idrobo Juan Carlos、Shimojo Fuyuki、Vashishta Priya、Kalia Rajiv、Nakano Aiichiro、Tiwary Chandra Sekhar、Ajayan Pulickel M.
    • Journal Title

      Advanced Materials

      Volume: 29 Issue: 43 Pages: 1703754-1703754

    • DOI

      10.1002/adma.201703754

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision2016

    • Author(s)
      Ying Li, Rajiv K. Kalia, Masaaki Misawa, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo and Priya Vashishta
    • Journal Title

      Nanoscale

      Volume: 8 Issue: 18 Pages: 9714-9720

    • DOI

      10.1039/c5nr08769d

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16J05234, KAKENHI-PROJECT-16K05478
  • [Journal Article] Nanocarbon synthesis by hightemperature oxidation of nanoparticles2016

    • Author(s)
      K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta
    • Journal Title

      Scientific Reports

      Volume: 6 Issue: 1

    • DOI

      10.1038/srep24109

    • Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: an ab initio molecular dynamics study2016

    • Author(s)
      K. Shimamura, T. Hakamata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Journal Title

      Journal of Chemical Physics

      Volume: 145 Issue: 22

    • DOI

      10.1063/1.4971791

    • NAID

      120005980798

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation2016

    • Author(s)
      K. Shimamura, F. Shimojo, A. Nakano, S. Tanaka
    • Journal Title

      Sci. Rep.

      Volume: 6 Issue: 1 Pages: 38953-38953

    • DOI

      10.1038/srep38953

    • NAID

      120005950966

    • Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26460035, KAKENHI-PROJECT-16K05478, KAKENHI-PROJECT-16K17782
  • [Journal Article] First principles molecular dynamics simulation of graphene growth on Nickel (111) surface2016

    • Author(s)
      Rizal Arifin, Y. Shibuta, K. Shimamura, and F. Shimojo
    • Journal Title

      IOP Conference Series: Materials Science and Engineering

      Volume: 128 Pages: 012032-012032

    • DOI

      10.1088/1757-899x/128/1/012032

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Journal Article] Structural Properties of Fe2O3 at High Temperatures2014

    • Author(s)
      M. Misawa, S. Ohmura, and F. Shimojo
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 83 Issue: 10 Pages: 105002-105002

    • DOI

      10.7566/jpsj.83.105002

    • NAID

      210000133315

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-23244106
  • [Journal Article] Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: ab initio molecular dynamics simulation2014

    • Author(s)
      T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    • Journal Title

      Chemical Physics Letters

      Volume: 595-596 Pages: 185-191

    • DOI

      10.1016/j.cplett.2014.02.002

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106, KAKENHI-PROJECT-24686026
  • [Journal Article] Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water2014

    • Author(s)
      K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    • Journal Title

      Nano Letters

      Volume: 14 Issue: 7 Pages: 4090-4096

    • DOI

      10.1021/nl501612v

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-23244106
  • [Journal Article] Interfacial design for reducing charge recombination in photovoltaics2013

    • Author(s)
      S. Hattori, W. Mou, P. Rajak, F. Shimojo, and A. Nakano
    • Journal Title

      Applied Physics Letters

      Volume: 102 Issue: 9

    • DOI

      10.1063/1.4794983

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Nanoscopic mechanisms of singlet fission in amorphous molecular solid2013

    • Author(s)
      W. Mou, S. Hattori, P. Rajak, F. Shimojo, and A. Nakano
    • Journal Title

      Applied Physics Letters

      Volume: 102 Issue: 17

    • DOI

      10.1063/1.4795138

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Effects of twins on the electronic properties of GaAs2013

    • Author(s)
      K. Shimamura, Z. Yuan, F. Shimojo, and A. Nakano
    • Journal Title

      Applied Physics Letters

      Volume: 103 Issue: 2 Pages: 022105-022105

    • DOI

      10.1063/1.4811746

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Dynamic Structure of a Molecular Liquid S_<0.5> Cl_<0.5> : ab initio Molecular-Dvnamics Simulations2013

    • Author(s)
      S. Ohmura, H. Shimakura, Y. Kawa kita. F. Shimojo, and M. Yao
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 82 Issue: 7 Pages: 074602-074602

    • DOI

      10.7566/jpsj.82.074602

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-12J05357, KAKENHI-PROJECT-23340106
  • [Journal Article] Dynamic asymmetry of self-diffusion in liquid ZnCl_2 under pressure : ab initio molecular dynamics study2013

    • Author(s)
      Akihide Koura Satoshi Ohmura Fuyuki Shimojo
    • Journal Title

      Journal of Chemical Physics

      Volume: 138 Issue: 13

    • DOI

      10.1063/1.4798376

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-12J05357, KAKENHI-PROJECT-23340106
  • [Journal Article] Bonding and Structure of Ceramic-Ceramic Interfaces2013

    • Author(s)
      K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Journal Title

      Physical Review Letters

      Volume: 111 Issue: 6

    • DOI

      10.1103/physrevlett.111.066103

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Does the 8-N bonding rule break down in As2Se3 glass?2013

    • Author(s)
      S. Hosokawa, A. Koura, J.-F. Berar, W.-C. Pilgrim, S. Kohara, and F. Shimojo
    • Journal Title

      Europysics Letters

      Volume: 102 Issue: 6 Pages: 66008-66008

    • DOI

      10.1209/0295-5075/102/66008

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: unravelling initial stage of graphene growth via a CVD technique2013

    • Author(s)
      Y. Shibuta, Rizal Arfin, K. Shimamura, T. Oguri, F. Shimojo, and S. Yamaguchi
    • Journal Title

      Chemical Physics Letters

      Volume: 565 Pages: 92-97

    • DOI

      10.1016/j.cplett.2013.02.038

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23244106, KAKENHI-PROJECT-23340106, KAKENHI-PROJECT-24686026
  • [Journal Article] Concentration dependence of the dynamic properties of liquid Tl_xSe_<1-x> based on ab initio molecular-dynamics simulations2013

    • Author(s)
      A. Koura and F. Shimojo
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 82 Issue: 9 Pages: 094602-094602

    • DOI

      10.7566/jpsj.82.094602

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] Large nonadiabatic quantum molecular dynamics simulations on parallel computers2013

    • Author(s)
      Fuyuki Shimojo, Satoshi hmura, Weiwei Mou, Rajiv K. Kalia, Aiichiro Nakano, Priya ashishta
    • Journal Title

      Computer Physics Communications

      Volume: 184 Issue: 1 Pages: 1-8

    • DOI

      10.1016/j.cpc.2012.08.001

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-12J05357, KAKENHI-PROJECT-23340106
  • [Journal Article] Ab initio Molecular Dynamics Simulation of the Dissociation of Ethanol on a Nickel Cluster: Understanding the Initial Stage of Metal-Catalyzed Growth of Carbon Nanotubes2013

    • Author(s)
      T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 117 Issue: 19 Pages: 9983-9990

    • DOI

      10.1021/jp403006m

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106, KAKENHI-PROJECT-24686026
  • [Journal Article] Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate2013

    • Author(s)
      Z. Yuan, K. Shimamura, F. Shimojo, and A. Nakano
    • Journal Title

      Journal of Applied Physics

      Volume: 114 Issue: 7

    • DOI

      10.1063/1.4818957

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Journal Article] IIIB-98,第一原理分子動力学法による光捕集性デンドリマー内のエネルギー伝達2012

    • Author(s)
      大村訓史、 赤井一郎、 下條冬樹
    • Journal Title

      第22回光物性研究会論文集

      Volume: 22 Pages: 189-192

    • Data Source
      KAKENHI-PROJECT-22340083
  • [Journal Article] Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory2011

    • Author(s)
      Fuyuki Shimojo
    • Journal Title

      The European Physical Journal-Special Topics

      Volume: 196 Issue: 1 Pages: 53-63

    • DOI

      10.1140/epjst/e2011-01418-y

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-10J01853, KAKENHI-PUBLICLY-23104512, KAKENHI-PROJECT-23340106
  • [Journal Article] Polymerization transition in liquid AsS under pressure : An ab initio molecular dynamics study2011

    • Author(s)
      Satoshi Ohmura
    • Journal Title

      Physical Review B

      Volume: 84 Issue: 22

    • DOI

      10.1103/physrevb.84.224202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-10J01853, KAKENHI-PUBLICLY-23104512, KAKENHI-PROJECT-23340106
  • [Journal Article] Atomistic mechanisms of rapid energytransport in light-harvesting molecules2011

    • Author(s)
      S. Ohmura, S. Koga, I. Akai, F. Shimojo,R. K. Kalia, A. Nakano, P. Vashishta
    • Journal Title

      Appl. Phys. Lett

      Volume: 98

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22340083
  • [Journal Article] Ab initio molecular dynamics study of the metallization of liquid selenium under pressure2011

    • Author(s)
      Satoshi Ohmura
    • Journal Title

      Physical Review B

      Volume: 83 Issue: 13

    • DOI

      10.1103/physrevb.83.134206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-10J01853, KAKENHI-PUBLICLY-23104512, KAKENHI-PROJECT-23340106
  • [Journal Article] Electronic Processes in Fast Thermite Reaction : A First-Principles Molecular Dynamics Study2008

    • Author(s)
      F. Shimojo
    • Journal Title

      Phys. Rev. E 77

      Pages: 66103-66103

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Divide-and-Conquer Density Functional Theory on Hierarchical Real-Space Grids : Parallel Implementation and Applications2008

    • Author(s)
      F. Shimojo
    • Journal Title

      Phys. Rev. B 77

      Pages: 85103-85103

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Mechanism of Atomic Diffusion in Liquid B2O3 : an ab initio Molecular-Dynamics Study2008

    • Author(s)
      S. Ohmura and F. Shimojo
    • Journal Title

      Phys. Rev. B 78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Absorption Mechanism of Proton on Perovskite Oxide Surface2008

    • Author(s)
      F. Shimojo
    • Journal Title

      Solid State Ionics 179

      Pages: 807-810

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Metascalable molecular dynamics simulation of nano-mechano-chemistry2008

    • Author(s)
      F. Shimojo
    • Journal Title

      J. Phys. : Condens. Matter 20

      Pages: 294204-294204

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio Molecular-Dynamics Simulations of Superionic Phases of Cu Halides and Ag Chalcogenides2007

    • Author(s)
      F.Shimojo
    • Journal Title

      SUPERIONIC CONDUCTOR PHYSICS (World Scientific)

      Pages: 61-66

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio study of proton dynamics on perovskite oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Journal Title

      Science and Technology Advanced Materials 8(6)

      Pages: 504-510

    • NAID

      120005666355

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Structure of fluid Rb: ab initio molecular-dynamics simulations2007

    • Author(s)
      F. Shimojo
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3492-3494

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Dynamic structure of molten CuI: ab initio molecular-dynamics simulations2007

    • Author(s)
      F. Shimojo
    • Journal Title

      J. Non-Cryst. Solids 353

      Pages: 3505-3509

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio study of proton dynamics on perovskite oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Journal Title

      Science and Technology of Advanced Materials 8・6

      Pages: 504-510

    • NAID

      120005666355

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Ab initio study of proton dynamics on perovskite oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Journal Title

      Sci. & Technol. Adv. Mater. 8

      Pages: 504-510

    • NAID

      120005666355

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Hydrogen desorption from nanostructured graphite : ab initio molecular-dynamics studies2007

    • Author(s)
      A. Harada, F. Shimojo, and K. Hoshino
    • Journal Title

      J. Phys. : Condens. Matter 19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio study of proton dynamics on perovskite oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Journal Title

      Sci. & Technol. Adv. Mater 8

      Pages: 504-510

    • NAID

      120005666355

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI2006

    • Author(s)
      F.Shimojo
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • NAID

      110004852763

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 75

    • NAID

      110004852763

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Chain Structure and Electronic States of Liquid Rb-Se Mixtures by ab initio Molecular-Dynamics Simulations2006

    • Author(s)
      F.Shimojo, K.Hoshino
    • Journal Title

      Phys. Rev. B 74

    • NAID

      120005666354

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Effects of Long-Range Interactions on the Structure of Supercritical Fluid Mercury : Large-Scale Molecular-Dynamics Simulations2006

    • Author(s)
      A.Yamane, F.Shimojo, K.Hoshino
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • NAID

      110005716687

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Pressure Dependence of Ag Diffusion in Ag_3SI : A Preliminary Molecular Dynamics Study2006

    • Author(s)
      M.Yarimitsu, M.Aniya, F.Shimojo
    • Journal Title

      Phys. Rep. Kumamoto Univ. 12

      Pages: 295-299

    • NAID

      110004848196

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Atomic structure and bonding properties in amorphous Cu_x(As_2S_3)_<1-x> by ab initio molecular-dynamics simulations2006

    • Author(s)
      M.Aniya, F.Shimojo
    • Journal Title

      J. Non-Cryst. Solids 352

      Pages: 1510-1513

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Effects of Cu alloying on structural and electronic properties in amorphous Cu_x(As_<0.4>S_<0.6>)_<1-x> : ab initio molecular-dynamics simulations2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Physical Review B 73

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Numerical Procedures for Generating Ultrasoft Pseudopotentials2006

    • Author(s)
      T.Sugahara, Y.Miyata, T.Yoshikawa, A.Koura, F.Shimojo
    • Journal Title

      Phys. Rep. Kumamoto Univ. 12

      Pages: 279-294

    • NAID

      110004848195

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Ab initio Studies on Liquids and Neutron Experiments2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Hamon 16

      Pages: 40-43

    • NAID

      130001998467

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Chain Structure and Electronic States of Liquid Rb-Se Mixtures by ab initio Molecular-Dynamics Simulations2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Physical Review B 74

    • NAID

      120005666354

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] 第一原理的手法を用いた液体の理論研究と中性子実験2006

    • Author(s)
      下條 冬樹
    • Journal Title

      日本中性子科学会誌「波紋」 16

      Pages: 40-43

    • NAID

      130001998467

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Chain Structure and Electronic States of Liquid Rb-Se Mixtures by ab initio Molecular-Dynamics Simulations2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Phys. Rev. B 74

    • NAID

      120005666354

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Effects of Cu alloying on structural and electronic properties inamorphous Cu_x(As_<0.4>S_<0.6>)_<1-x> : ab initio molecular-dynamics simulations2006

    • Author(s)
      F.Shimojo
    • Journal Title

      Phys. Rev. B 73

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Ab initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI2006

    • Author(s)
      F.Shimojo, T.Inoue, M.Aniya, T.Sugahara, Y.Miyata
    • Journal Title

      J. Phys. Soc. Jpn. 75

    • NAID

      110004852763

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Effects of Cu alloying on structural and electronic properties in amorphous Cux(As0.4S0.6)1-x : ab initio molecular-dynamics simulations2006

    • Author(s)
      F. Shimojo and M. Aniya
    • Journal Title

      Phys. Rev. B 73

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] 第一原理的手法を用いた液体の理論研究と中性子実験2006

    • Author(s)
      下條 冬樹
    • Journal Title

      波紋(日本中性子科学会誌) 16

      Pages: 40-43

    • NAID

      130001998467

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Coupled motions of ions and electrons in some superionic conductors : an ab-initio molecular dynamics study2006

    • Author(s)
      M.Aniya, F.Shimojo
    • Journal Title

      Solid State Ionics 177

      Pages: 1567-1572

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] High Pressure Phases of InP : An ab initio and Molecular-Dynamics Study2006

    • Author(s)
      P.S.Branicio, J.P.Rino, F.Shimojo
    • Journal Title

      Appl. Phys. Lett. 88

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Effects of Cu alloying on structural and electronic properties in amorphous Cu_x(As_<0.4>S_<0.6>)_<1-x> : ab initio molecular-dynamics simulations2006

    • Author(s)
      F.Shimojo, M.Aniya
    • Journal Title

      Phys. Rev. B 73

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      下條 冬樹
    • Journal Title

      J.Phys. Soc. Jpn. 74巻

      Pages: 621-625

    • NAID

      110001979422

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Embedded Divide-and-Conquer Algorithm on Hierarchical Real-Space Grids : Linear-Scaling Density Functional Theory2005

    • Author(s)
      下條 冬樹
    • Journal Title

      Computer Physics Communications 167巻

      Pages: 151-164

    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Diffusion mechanism of Ag ions in superionic conductor Ag_2Se from ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 74

      Pages: 1224-1230

    • NAID

      110001979516

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] 計算機シミュレーションで見るペロブスカイト型酸化物中のプロトン伝導メカニズム2005

    • Author(s)
      下條冬樹
    • Journal Title

      マテリアルインテグレーション 18巻・7号

      Pages: 37-41

    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] 計算機シミュレーションで見るペロブスカイト型酸化物中のプロトン伝導メカニズム2005

    • Author(s)
      下條 冬樹
    • Journal Title

      月刊「マテリアルインテグレーション」 18巻

      Pages: 37-41

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Pressure-Induced Structural Change of Liquid Carbon Studied by ab initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada, F.Shimojo, K.Hoshino
    • Journal Title

      J. Phys. Soc. Jpn. 74

      Pages: 2017-2024

    • NAID

      110001979660

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Embedded Divide-and-Conquer Algorithm on Hierarchical Real-Space Grids : Parallel Molecular Dynamics Simulation Based on Linear-Scaling Density Functional Theory2005

    • Author(s)
      F.Shimojo
    • Journal Title

      Computer Physics Communications 167

      Pages: 151-164

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Microscopic mechanism of proton conduction in perovskite oxides2005

    • Author(s)
      F. Shimojo
    • Journal Title

      Materials Integration 18(7)

      Pages: 37-41

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Diffusion Mechanism of Ag ions in Superionic Conductor Ag_2Se from ab initio Molecular-Dynamics Simulations2005

    • Author(s)
      下條 冬樹
    • Journal Title

      J.Phys. Soc. Jpn. 74巻

      Pages: 1224-1230

    • NAID

      110001979516

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Brittle dynamic fracture of crystalline 3C-SiC via molecular dynamics simulation2005

    • Author(s)
      H.Kikuchi, A.Nakano, R.K.Kalia, P.Vashishta, P.S.Branicio, F.Shimojo
    • Journal Title

      J. Appl. Phys. 98

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Temperature dependence of the chemical bonding and ion dynamics in CuI2005

    • Author(s)
      M.Aniya, F.Shimojo
    • Journal Title

      Solid State Ionics 176

      Pages: 2481-2486

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      下條 冬樹
    • Journal Title

      Journal of the Physical Society of Japan 74巻

      Pages: 621-625

    • NAID

      110001979422

    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temaeratures : ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo
    • Journal Title

      Journal of the Physical Society of Japan 74

      Pages: 621-625

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Embedded Divide-and-Conquer Algorithm on Hierarchical Real-Space Grids : Linear-Scaling Density Functional Theory2005

    • Author(s)
      下條 冬樹
    • Journal Title

      Comput. Phys. Commun. 167巻

      Pages: 151-164

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      Shimojo, F., Hoshino, K., Zempo, Y.
    • Journal Title

      Journal of the Physical Society of Japan 74巻2号

      Pages: 621-625

    • NAID

      110001979422

    • Data Source
      KAKENHI-PROJECT-16040209
  • [Journal Article] Structural and electronic properties of liquid arsenic sulfide at high temperatures : ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo, K.Hoshino, Y.Zempo
    • Journal Title

      J. Phys. Soc. Jpn. 74

      Pages: 621-625

    • NAID

      110001979422

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Dynamic properties of AgI_<1-x>Cl_x : A molecular-dynamics study2005

    • Author(s)
      S.Hamakawa, M.Aniya, F.Shimojo
    • Journal Title

      Solid State Ionics 176

      Pages: 2471-2475

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] A Desorption Mechanism of Hydrogen Atoms Adsorbed on a Graphite Layer : ab initio Molecular-Dynamics Simulations2005

    • Author(s)
      A.Harada, F.Shimojo, K.Hoshino
    • Journal Title

      J. Phys. Soc. Jpn. 74

      Pages: 2270-2276

    • NAID

      110001979704

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Laver : Ab Initio Molecular-Dynamics Simulations2005

    • Author(s)
      Akiko HARADA, Fuyuki SHIMOJO, Kozo HOSHINO
    • Journal Title

      Journal of the Physical Society of Japan 74巻8号

      Pages: 2270-2276

    • Data Source
      KAKENHI-PROJECT-16040209
  • [Journal Article] Diffusion mechanism of Ag ions in superionic conductor Ag_2Se from ab initio molecular-dynamics simulations2005

    • Author(s)
      F.Shimojo, M.Aniya
    • Journal Title

      J. Phys. Soc. Jpn. 74

      Pages: 1224-1230

    • NAID

      110001979516

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Molecular Dynamics Simulation of the Phase Behavior of AgI_<1-x>Cl_x2005

    • Author(s)
      S.Hamakawa, M.Aniya, F.Shimojo
    • Journal Title

      J. Thermal Analysis and Calorimetry 81

      Pages: 559-562

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Embedded Divide-and-Conquer Algorithm on Hierarchical Real-Space Grids : Parallel Molecular Dynamics Simulation Based on Linear-Scaling Density Functional Theory2005

    • Author(s)
      F.Shimojo, R.K.Kalia, A.Nakano, P.Vashishta
    • Journal Title

      Comput. Phys. Commun. 167

      Pages: 151-164

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Diffusion Mechanism of Ag ions in Superionic Conductor Ag_2Se from ab initio Molecular-Dynamics Simulations2005

    • Author(s)
      下條 冬樹
    • Journal Title

      Journal of the Physical Society of Japan 74巻

      Pages: 1224-1230

    • NAID

      110001979516

    • Data Source
      KAKENHI-PROJECT-17540359
  • [Journal Article] Environmental Effects of H_2O on Fracture Initiation in Silicon : A Hybrid Electronic-Density-Functional/Molecular-Dynamics Study2004

    • Author(s)
      S. Ogata, F. Shimojo, R. K. Kalia, A. Nakano, et. al.
    • Journal Title

      J. Appl. Phys. 95

      Pages: 5316-5323

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] 計算機シミュレーションで見るペロプスガイド型酸化物中のプロトン伝導メカニズム2004

    • Author(s)
      下條冬樹
    • Journal Title

      マテリアルインテグレーション 18・7

      Pages: 37-41

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Atomistic mechanisms for wurtzite-to rocksalt structural transformation in cadmium selenide under pressure2004

    • Author(s)
      F. Shimojo, S. Kodiyalam, I. Ebbsjo, R. K. Kalia, et. al.
    • Journal Title

      physical Review B 70

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Environmental Effects of H_2O on Fracture Initiation in Silicon : A Hybrid Electronic-Density-Functional/Molecular-Dynamics Study2004

    • Author(s)
      S. Ogata, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta
    • Journal Title

      J. Appl. Phys. 95

      Pages: 5316-5323

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Anomalous Cation-Cation Interactions in Molten CuI : ab initio Molecular-Dynamics Simulations2004

    • Author(s)
      下條冬樹
    • Journal Title

      Journal of the Physical Society of Japan 73巻

      Pages: 2148-2153

    • NAID

      110001954949

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure2004

    • Author(s)
      下條冬樹
    • Journal Title

      Physical Review B 70巻

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Environmental Effects of H_2O on Fracture Initiation in Silicon : A Hybrid Electronic-Density-Functional/Molecular-Dynamics Study2004

    • Author(s)
      S.Ogata, F.Shimojo, A.Nakano, P.Vashishta, R.K.Kalia
    • Journal Title

      J.Applied Physics 95

      Pages: 5316-5323

    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure2004

    • Author(s)
      F.Shimojo, S.Kodiyalam, I.Ebbsjo, R.K.Kalia, A.Nakano, P.Vashishta
    • Journal Title

      Physical Review B 70

    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] The semiconductor-metal transition in the liquid In_2Te_3 studied by ab initio molecular-dynamics simulations2004

    • Author(s)
      R.Goto, F.Shimojo, K.Hoshino
    • Journal Title

      Journal of the Physical Society of Japan 73巻

      Pages: 956-963

    • NAID

      110001974373

    • Data Source
      KAKENHI-PROJECT-16040209
  • [Journal Article] Atomistic mechanisms for wurtzite-to rocksalt structural transformation in cadmium selenide under pressure2004

    • Author(s)
      F. Shimojo, S. Kodiyalam, I. Ebbsjo, R. K. Kalia, A. Nakano, P. Vashishta
    • Journal Title

      Physical Review B 70

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16206074
  • [Journal Article] Dynamic properties of the liquid phosphorus studied by ab initio molecular-dynamics simulations

    • Author(s)
      Y.Senda, F.Shimojo, K.Hoshino
    • Journal Title

      J.Non-Crystalline Solids (印刷中)

    • Data Source
      KAKENHI-PROJECT-16040209
  • [Journal Article] Coupled motions of ions and electrons in some superionic conductors : an ab initio molecular dynamics study

    • Author(s)
      M. Aniya and F. Shimojo
    • Journal Title

      Solid State Ionics 177

      Pages: 1567-1572

    • Data Source
      KAKENHI-PROJECT-16079209
  • [Journal Article] Dynamic properties of the liqid phosphorus stupid by ab initio molecular-dynamics simulations

    • Author(s)
      Y.Senda, F.Shimojo, K.Hoshino
    • Journal Title

      J.Non-Crystalline Solids (印刷中)

    • Data Source
      KAKENHI-PROJECT-16040209
  • [Journal Article] Atomic Dynamics in Superionic Conductors by ab initio Molecular-Dynamics Simulations

    • Author(s)
      F.Shimojo
    • Journal Title

      Physics of Solid State Ionics, ed. T. Sakuma & H. Takahashi (Research Signpost, Kerala, 2006)

      Pages: 65-89

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17540359
  • [Presentation] 第一原理分子動力学法による11Åトバモライトが有する層構造の力学特性2024

    • Author(s)
      金舛育実,大村訓史,下條冬樹
    • Organizer
      土木学会令和5年度西部支部研究発表会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子分子動力学法に基づいたGexS1-xガラスの静的構造2024

    • Author(s)
      伊藤海,坂口佳史,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Mg-Zn-Y合金の過冷却液体における粘性の温度依存性と原子ダイナミクスの解明 -第一原理分子動力学法と機械学習ポテンシャルを用いた研究-2024

    • Author(s)
      圓谷貴夫,島村孝平,高良明英,西本宗矢,下條冬樹,河村能人
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Investigating of Ductility of Silver Sulfide using Artificial Neural Network Potentials2024

    • Author(s)
      Hinata Hokyo, Kohei Shimamura, Akihide Koura, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2024
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 古典分子動力学法と第一原理分子動力学法によるセメント内鉱物の力学特性2024

    • Author(s)
      金舛育実,大村訓史,下條冬樹
    • Organizer
      日本セラミックス協会2024年年会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱伝導度計算に有効なグラフニューラルネットワーク型機械学習原子間ポテンシャル構築方法の検討II2024

    • Author(s)
      島村孝平,Ken-ichi Nomura,高良明英,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく液体リンゴ酸の静的構造2024

    • Author(s)
      杉本亘,伊藤海,島倉宏典,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Revealing the Impact of Grain Boundaries on Thermal and Electrical Transport in 2D MoS22024

    • Author(s)
      Ayu Irie, Anikeya Aditya, Shogo Fukushima, Ken-ichi Nomura, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2024
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] アダマンタン型Sn4S6アモルファス発光材料の静的構造II2024

    • Author(s)
      高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱力学積分法による炭化ケイ素の閃亜鉛鉱-岩塩構造相転移点の決定II2024

    • Author(s)
      井上岳,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づくアルカリ金属混合系の動的性質の組成依存性2024

    • Author(s)
      入江鮎,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習ポテンシャルを用いたSiO2ガラスの永久高密度化過程の分子動力学シミュレーションII2024

    • Author(s)
      佐野汰知,若林大佑,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 二次元二硫化モリブデンにおける結晶粒界の熱及び電気伝導に対する影響II2024

    • Author(s)
      入江鮎,A. Aditya,福島省吾,K. Nomura,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      日本物理学会2024年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 非平衡分子動力学法による銀カルコゲナイドの熱伝導度計算2023

    • Author(s)
      藤谷悠貴,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習を用いた大規模分子動力学法によるSiO2ガラスの圧力誘起構造変化シミュレーション2023

    • Author(s)
      若林大佑,佐野汰知,高良明英,島村孝平,下條冬樹
    • Organizer
      第64回高圧討論会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習ポテンシャルを用いたSiO2ガラスの永久高密度化過程の分子動力学シミュレーション2023

    • Author(s)
      佐野汰知,若林大佑,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理MD法とGreen-久保公式に基づくMg-Zn-Y合金の過冷却液体状態における粘性と原子ダイナミクスの解明2023

    • Author(s)
      圓谷貴夫,島村孝平,高良明英,西本宗矢,下條冬樹,河村能人
    • Organizer
      日本金属学会2023年秋季講演大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法によるMg-Zn-Y合金の溶融および過冷却液体状態における粘性とIcosahedralクラスタ形成機構の解明2023

    • Author(s)
      圓谷貴夫,島村孝平,高良明英,西本宗矢,下條冬樹,河村能人
    • Organizer
      軽金属学会第144回春期大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] ダイヤモンドの光誘起黒鉛化に関する第一原理的研究2023

    • Author(s)
      福島省吾,島村孝平,高良明英,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱伝導度計算に有効なグラフニューラルネットワーク型機械学習原子間ポテンシャル構築方法の検討2023

    • Author(s)
      島村孝平,Ken-ichi Nomura,高良明英,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱力学積分法による炭化ケイ素の閃亜鉛鉱-岩塩構造相転移点の決定2023

    • Author(s)
      井上岳,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Thermodynamics and Phase Behavior of Alkali Mixture Using {\em Ab-initio}-based Machine Learning Interatomic Potentials2023

    • Author(s)
      A. Irie, A. Koura, K. Shimamura, and F. Shimojo
    • Organizer
      American Physical Society (APS) March Meeting 2023
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づくグラフェンの水素エッチングの微細機構II2023

    • Author(s)
      寿柳龍太郎,島村孝平,高良明英,原正大,松井朋裕,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] アダマンタン型Sn4S6アモルファス発光材料の静的構造2023

    • Author(s)
      高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 二次元二硫化モリブデンにおける結晶粒界の熱及び電気伝導に対する影響2023

    • Author(s)
      入江鮎,A. Aditya,K. Nomura,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Molecular Dynamics Simulation with Machine-Learning Interatomic Potential and Its Applications to Computing Free Energy and Thermal Conductivity2023

    • Author(s)
      Kohei Shimamura, Ayu Irie, Akihide Koura, and Fuyuki Shimojo
    • Organizer
      日本地球惑星科学連合2023年大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習ANNポテンシャルによるMgZnY合金の静的構造2023

    • Author(s)
      高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習原子間ポテンシャルを用いた銀カルコゲナイドの熱伝導度のスペクトル解析II2023

    • Author(s)
      橋口祐来,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Schemes of Training Machine-Learning Interatomic Potential for Application to Molecular Dynamics Simulations with Higher Accuracy2023

    • Author(s)
      K. Shimamura, A. Irie, D. Wakabayashi, A. Koura, and F. Shimojo
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づいた液体乳酸のラセミ混合体の静的構造2023

    • Author(s)
      伊藤海,島倉宏典,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会第78回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱流束の正則化を用いた機械学習ポテンシャルの訓練法と熱伝導度計算への効果2023

    • Author(s)
      島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習原子間ポテンシャルを用いた銀カルコゲナイドの熱伝導度のスペクトル解析2023

    • Author(s)
      橋口祐来,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Molecular dynamics study of Fe-Light-Element mixtures under high pressure using DFT and neural network interatomic potential2023

    • Author(s)
      S. Ohmra, K. Shimamura, and F. Shimojo
    • Organizer
      34th IUPAP Conference on Computational Physics (CCP2023)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習原子間ポテンシャルを用いた硫化銀の延性発現機構の解明2023

    • Author(s)
      法橋陽,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Investigating the Influence of Grain Boundaries on Thermal and Electrical Conductivity in Two-Dimensional Molybdenum Disulfide2023

    • Author(s)
      A. Irie, A. Aditya, S. Fukushima, K. Nomura, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      The 2023 MRS Fall Meeting & Exhibit
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく液体乳酸の静的構造2023

    • Author(s)
      伊藤海,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づくグラフェンの水素エッチングの微細機構2023

    • Author(s)
      寿柳龍太郎,島村孝平,高良明英,原正大,松井朋裕,下條冬樹
    • Organizer
      日本物理学会2023年春季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく熱力学積分を用いたアルカリ金属混合系の融点の組成依存性V2022

    • Author(s)
      入江鮎,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 摂動分子動力学法によるAg2Seの熱伝導度のスペクトル解析2022

    • Author(s)
      橋口祐来,島村孝平,高良明英,下條冬樹
    • Organizer
      第128回日本物理学会九州支部例会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] A型ゼオライトのNa$^{+}$イオン伝導性に及ぼす含水量の影響2022

    • Author(s)
      井上翔大,永井杏奈,高良明秀,下條冬樹,松田元秀
    • Organizer
      第60回セラミックス基礎科学討論会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Ab initio simulation for the ductility mechanism of silver chalcogenides2022

    • Author(s)
      H. Hokyo, M. Misawa, K. Shimamura, A. Koura, and F. Shimojo
    • Organizer
      The 18th International Conference on Liquid and Amorphous Metals (LAM18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法による液体鉄―軽元素混合系の高圧下における構造と結合状態2022

    • Author(s)
      大村訓史,下條冬樹,土屋卓久
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Estimating Thermal Conductivity of Silver Chalcogenides Using Machine-Learning Interatomic Potentials2022

    • Author(s)
      K. Shimamura, A. Koura, and F. Shimojo
    • Organizer
      The 18th International Conference on Liquid and Amorphous Metals (LAM18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理計算による金属TiO2界面の構造と電子状態の研究II2022

    • Author(s)
      秋好佑亮,高良明英,島村孝平,原正大,船津麻美,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Wrinkle Dynamics in Graphene Supported on a Polymer2022

    • Author(s)
      A. Aditya, S. Fukushima, A. Mishra, K. Nomura, F. Shimojo, A. Nakano, P. Vashishta, R. K. Kalia, and M. J. Stevens
    • Organizer
      2022 MRS Spring Meeting
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習ポテンシャルを用いたAg2S のせん断変形シミュレーション2022

    • Author(s)
      法橋陽,高良明英,島村孝平,下條冬樹
    • Organizer
      第128回日本物理学会九州支部例会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Thermal Conductivity Calculation of Silver Chalcogenides: Molecular Dynamics Simulation Using Machine-Learning Interatomic Potentials2022

    • Author(s)
      K. Shimamura, A. Koura, and F. Shimojo
    • Organizer
      33rd IUPAP Conference on Computational Physics (CCP2022)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 機械学習原子間ポテンシャルを用いた銀カルコゲナイドの熱伝導度計算2022

    • Author(s)
      島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Photo-induced Phase Transition of Diamond: A Nonadiabatic Quantum Molecular Dynamics Study2022

    • Author(s)
      S. Fukushima, R. K. Kalia, T. Linkerr, K. Nomura, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    • Organizer
      2022 MRS Spring Meeting
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Static Structure of Liquid Ag$_2$Se Based on Molecular Dynamics Simulations Using Artificial Neural Network Potential2022

    • Author(s)
      A. Koura, K. Shimamura, and F. Shimojo
    • Organizer
      The 18th International Conference on Liquid and Amorphous Metals (LAM18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Bonding and structure of liquid iron-light-element-oxygen ternary alloys under high pressure: molecular dynamics simulations2022

    • Author(s)
      S. Ohmura, F. Shimojo, and T. Tsuchiya
    • Organizer
      The 18th International Conference on Liquid and Amorphous Metals (LAM18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Molecular dynamics study on plastic deformation of silica and silicate materials2022

    • Author(s)
      Masaaki Misawa,Tsuyoshi Endo,Kenji Tsuruta,Fuyuki Shimojo
    • Organizer
      日本地球惑星科学連合2022年大会(JpGU2022)
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Composition Dependence of Melting Temperature of Rb-Na Alloy Using First-principles-based Thermodynamic Integration2022

    • Author(s)
      A. Irie, A. Koura, K. Shimamura, and F. Shimojo
    • Organizer
      The 18th International Conference on Liquid and Amorphous Metals (LAM18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Multiscale Neural-Network Quantum Molecular Dynamics and Molecular Mechanics for Polar Topological Structures2022

    • Author(s)
      K. Nomura, T. Linkerr, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    • Organizer
      2022 MRS Spring Meeting
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づくAg2Seの相転移現象に対する分散力補正の影響2022

    • Author(s)
      福島省吾,法橋陽,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 非断熱第一原理分子動力学法に基づくダイヤモンドのグラファイト化現象の研究2022

    • Author(s)
      福島省吾,島村孝平,高良明英,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      第128回日本物理学会九州支部例会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Optical Manipulation of Ferroelectric Topologies with Multi-Scale Excited State Neural Network Quantum Molecular Dynamics2022

    • Author(s)
      T. Linkerr, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    • Organizer
      33rd IUPAP Conference on Computational Physics (CCP2022)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 水分子挿入に伴うヨウ化鉛メチルアンモニウムの構造劣化に関する分子動力学解析2022

    • Author(s)
      三澤賢明,大村訓史,下條冬樹,鶴田健二
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱伝導度計算に有効な人工ニューラルネットワークに基づく原子間ポテンシャル構築方法の検討IV2022

    • Author(s)
      島村孝平,竹下雄輔,福島省吾,高良明英,下條冬樹
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法によるせん断応力下におけるAg$_2$S$_{1-x}$Se$_x$の構造回復機構III2022

    • Author(s)
      法橋陽,三澤賢明,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 人工ニューラルネットワーク原子間ポテンシャルを用いた液体Ag$_2$Seの構造III2022

    • Author(s)
      高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 人工ニューラルネットワーク原子間ポテンシャルを用いた液体Ag$_2$Seの構造II2022

    • Author(s)
      高良明英,竹下雄輔,島村孝平,下條冬樹
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Opto-Electro-Mechanical control of Ferroelectric Topological Structures for Ultralow Power Topotronic Devices using Neural Network Quantum Molecular Dynamics2022

    • Author(s)
      T. Linkerr, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    • Organizer
      2022 MRS Spring Meeting
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理計算による金属TiO$_2$界面の構造と電子状態の研究2022

    • Author(s)
      秋好佑亮,吉次大地,高良明英,島村孝平,原正大,船津麻美,下條冬樹
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法によるせん断応力下におけるAg2S(1-x)Sexの構造回復機構IV2022

    • Author(s)
      法橋陽,三澤賢明,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2022年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Calculation of Helmholtz Free Energy of Alkali Metal Using Interatomic Potentials Based on Artificial Neural Network2022

    • Author(s)
      S. Fukushima, K. Shimamura, A. Koura, and F. Shimojo
    • Organizer
      The 17th International Student Conference on Advanced Science and Technology(ICAST 2022)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく熱力学積分を用いたアルカリ金属混合系の融点の組成依存性IV2022

    • Author(s)
      入江鮎,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会第77回年次大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Investigation of phase diagram of Rb-Na alloy by an-initio-based thermodynamic integration2022

    • Author(s)
      A. Irie, A. Koura, K. Shimamura, and F. Shimojo
    • Organizer
      The 17th International Student Conference on Advanced Science and Technology(ICAST 2022)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 抗菌性を持つAg含有4A型ゼオライトの原子配列と電子構造2022

    • Author(s)
      細川伸也,小林健太郎,高良明英,下條冬樹,手塚泰久,足立純一,小野寺陽平,小原真司,田尻寛男,Anand Chokkalingam,脇原徹
    • Organizer
      日本表面真空学会九州支部2022年度学術講演会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Asymmetric Carrier Transport in Two-Dimensional Ferroelectric Layers2021

    • Author(s)
      R. Ma, A. Aditya, T. Linker, S. Fukushima, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2022
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] ケイ酸液体の超高圧物性2021

    • Author(s)
      大村訓史,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理計算に基づく薄膜アルミナの比誘電率の膜厚依存性II2021

    • Author(s)
      福島省吾,熊添博之,S. Tiwari,島村孝平,高良明英,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法によるせん断応力下におけるAg$_2$S$_{1-x}$Se$_x$の構造回復機構II2021

    • Author(s)
      法橋陽,福島省吾,三澤賢明,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 人工ニューラルネットワークに基づく銀カルコゲナイドの原子間ポテンシャルの構築と熱伝導度計算への応用III2021

    • Author(s)
      竹下雄輔,福島省吾,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Molecular Dynamics Simulation of Shock-Induced Structural Transformation of Silica Using Artificial Neural Network2021

    • Author(s)
      Masaaki Misawa,Kohei Shimamura,Fuyuki Shimojo
    • Organizer
      日本地球惑星科学連合2021年大会(JpGU2021)
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく熱力学積分を用いた炭素の融点の圧力依存性II2021

    • Author(s)
      稲葉紗也香,福島省吾,島村孝平,高良明英,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Phase transition of Rb-Na alloy based on the first principles molecular dynamics2021

    • Author(s)
      A. Irie, A. Koura, K. Shimamura, and F. Shimojo
    • Organizer
      The 16th International Student Conference on Advanced Science and Technology(ICAST 2021)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 熱伝導度計算に有効な人工ニューラルネットワークに基づく原子間ポテンシャル構築方法の検討III2021

    • Author(s)
      島村孝平,竹下雄輔,福島省吾,高良明英,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法に基づく熱力学積分を用いたアルカリ金属混合系の融点の組成依存性III2021

    • Author(s)
      入江鮎,福島省吾,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics2021

    • Author(s)
      P. Rajak, T. Linker, K. Nomura, A. Aditya, K. Liu, K. Shimamura, S. Fukushima, Y. Luo, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Organizer
      Scalable Deep Learning over Parallel And Distributed Infrastructures (ScaDL 2021)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学計算に基づく有機分子のチタニアナノシートへの吸着過程2021

    • Author(s)
      吉次大地,福島省吾,高良明英,島村孝平,原正大,船津麻美,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Opto-Electro-Mechanical control of Ferroelectric Topological Structures forUltralow Power Topotronic Devices using Hybrid Neural Network QuantumMolecular Dynamics and Molecular Mechanics Simulations2021

    • Author(s)
      T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2022
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Size-Dependent Melting Temperature of Rubidium: Thermodynamic IntegrationBased on First-principles Calculations2021

    • Author(s)
      S. Fukushima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R. K. Kalia, A. Nakano, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2022
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 人工ニューラルネットワークに基づいた原子間ポテンシャルによるAg2S1-x$Sexの構造の再現2021

    • Author(s)
      福島省吾,法橋陽,竹下雄輔,島村孝平,高良明英,下條冬樹,A. Nakano,R. K. Kalia,P. Vashishta
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Molecular Dynamics Simulation of Shock-Induced Structural Transformation of Silica Using Artificial Neural Network2021

    • Author(s)
      三澤賢明、島村孝平、下條冬樹
    • Organizer
      日本地球惑星科学連合2021年大会
    • Invited
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 人工ニューラルネットワーク原子間ポテンシャルを用いた液体Ag2Seの構造2021

    • Author(s)
      高良明英,竹下雄輔,島村孝平,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 衝撃圧縮下におけるシリカの弾性および塑性変形に適用可能な人工ニューラルネットワーク原子間ポテンシャルの構築2021

    • Author(s)
      三澤賢明,福島省吾,高良明英,島村孝平,下條冬樹
    • Organizer
      日本物理学会2021年秋季大会
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] Neural network quantum molecular dynamics (NNQMD) for water and covalent glasses2021

    • Author(s)
      P. Vashishta, A. Krishnamoorthy, K. Nomura, N. Baradwa, S. Fukushima, R. K. Kalia, A. Mishra, A. Nakano, P. Rajak, J. P. Rino, K. Shimamura, F. Shimojo
    • Organizer
      ACS Fall 2021 meeting
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-23K21069
  • [Presentation] 第一原理分子動力学法による高温下における水酸化ニッケルナノシートの水の解離反応2019

    • Author(s)
      小林遥希,福留凌輔,原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく銀カルコゲナイドの熱伝導2019

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 超高圧下における液体硫黄の分子性液体から金属性液体への圧力誘起構造的クロスオーバー2019

    • Author(s)
      大村訓史,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Fe2SiO4における圧力誘起アモルファス化現象の第一原理分子動力学シミュレーションII2019

    • Author(s)
      三澤賢明,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づくNi系層状ぺロブスカイト化合物La2NiO(4+delta)の電子状態の検討2019

    • Author(s)
      中村江利,三澤賢明,下條冬樹,松田元秀
    • Organizer
      公益社団法人日本セラミックス協会2019年年会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく高圧下における液体Fe-O合金の構造と電子状態2019

    • Author(s)
      田中昇兵,中口慎也,高良明英,中島陽一,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づくアルミナの比誘電率のサイズ依存性2019

    • Author(s)
      福島省吾,熊添博之,S. Tiwari,下條冬樹, A. Nakano,R. K. Kalia, P. Vashishta
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Atomic dynamics in liquids with a covalent character investigated by inelastic x-ray scattering2019

    • Author(s)
      M. Inui, A. Q. R. Baron, Y. Kajihara, K. Matsuda, S. Hosokawa, Y. Tsuchiya, F. Shimojo, Y. Nakajima, S. Tsutsui, and D. Ishikawa
    • Organizer
      14th International Conference on the Structure of Non-Crystalline Materials (3-8 November 2019, Kobe)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H02814
  • [Presentation] 非断熱第一原理分子動力学法によるポリエチレン中の光キャリアダイナミクス2019

    • Author(s)
      熊添博之,福島省吾,S. Tiwari,R. K. Kalia, A. Nakano,下條冬樹, P. Vashishta
    • Organizer
      日本物理学会第74回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Static structure of amorphous Mg85Zn6Y9 alloy based on ab initio molecular dynamics simulations2018

    • Author(s)
      A. Koura, F. Shimojo, and S. Hosokawa
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算によるLa2NiO(4+delta)の電子状態の検討2018

    • Author(s)
      中村江利,三澤賢明,下條冬樹,松田元秀
    • Organizer
      平成30年度日本セラミックス協会 九州支部 秋季研究発表会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Ab initio molecular dynamic study about effect of acid-base molecule adsorption on acidity on ZrO2 surface2018

    • Author(s)
      R. Sato, Y. Shibuta, F. Shimojo, S. Yamaguchi
    • Organizer
      255th ACS National Meeting \& Exposition
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 高分子の絶縁破壊現象の第一原理シミュレーション2018

    • Author(s)
      福島省吾,熊添博之,三澤賢明,S. Tiwari,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Effect of catalytic species on ethanol dissociation studied by ab initio molecular dynamics2018

    • Author(s)
      S. Fukuhara, M. Misawa, F. Shimojo, Y. Shibuta
    • Organizer
      The nineteenth International Conference on the Science and Application of Nanotubes and Low-dimensional Materials (NT18)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく様々な置換基によるポリエチレンの比誘電率への影響2018

    • Author(s)
      福島省吾,熊添博之,三澤賢明,S. Tiwari,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Substrate effect on excitation dynamics of 2D materials2018

    • Author(s)
      S. Tiwari, H. Kumazoe, L. Bassman, A, Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2018
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Electronic structures and impurity cluster features in Mg-Zn-Y alloys with a synchronized long-period stacking ordered phase2018

    • Author(s)
      S. Hosokawa, K. Maruyama, K. Kobayashi, J. R. Stellhorn, B. Paulus, A. Koura, F. Shimojo, M. Yamasaki, Y. Kawamura, S. Yoshioka, and H. Sato
    • Organizer
      The 22nd Hiroshima International Symposium on Synchrotron Radiation (8-9 March 2018, Hiroshima University)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H02814
  • [Presentation] Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials2018

    • Author(s)
      K. Liu, S. Tiwari, C. Sheng, A. Krishnamoorthy, S. Hong, P. Rajak, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, M. Kunaseth, S. Naserifar, W. A. Goddard III, Y. Luo, Nichols A. Romero, and F. Shimojo
    • Organizer
      ScalA18: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systemsheld in conjunction with SC18
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算による高温高圧下における液体Mg2SiO4中の原子の拡散機構II2018

    • Author(s)
      氏原航,三澤賢明,高良明英,若林大佑,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく液体Seの静的構造の温度・圧力依存性2018

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] First-principles molecular-dynamics study of static structure of liquid Fe-Si under pressure2018

    • Author(s)
      S. Nakaguchi, M. Misawa, A. Koura, Y. Nakajima, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 酸化物表面の酸塩基修飾によるプロトン伝導性の変化2018

    • Author(s)
      佐藤龍平,澁田靖,下條冬樹,山口周
    • Organizer
      第14回固体イオニクスセミナー
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Melting Curve of Alkali Metals Determined by First-principles Thermodynamic Integration2018

    • Author(s)
      E. Ushijima, A. Koura, and F. Shimojo
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Effects of various substituents on dielectric constant of polyethylene: a first-principles study2018

    • Author(s)
      S. Fukushima, H. Kumazoe, M. Misawa, S. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Determination of Melting Temperature of Rb from Thermodynamic Integration based on First-principles Calculations2018

    • Author(s)
      E. Ushijima, A. Koura, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 非断熱第一原理分子動力学法による遷移金属ダイカルコゲナイドの光誘起ダイナミクス2018

    • Author(s)
      熊添博之,A. Krishnamoorthy,L. Bassman,R. K. Kalia, A. Nakano,下條冬樹, P. Vashishta
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Non-adiabatic ab initio molecular dynamics study of electric properties of layered transition metal dichalcogenides2018

    • Author(s)
      Hiroyuki Kumazoe, Aravind Krishnamoorthy, Lindsay Bassman, Shogo Fukushima, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, F. Shimojo, and Prima Vashishta
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく熱力学積分を用いたアルカリ金属の融解曲線の決定2018

    • Author(s)
      牛島栄作,亀島佑太, 高良明英,下條冬樹
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] First principles study of the magnetic properties of manganese oxide nanosheets2018

    • Author(s)
      R. Fukudome, M. Hara, A. Funatsu, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2018

    • Author(s)
      I-C. Tung, A. Krishnamoorthy, S.r Sadasivam, H. Zhou, Q. Zhang, K. Seyler, G. Clark, E. Mannebach, C. M. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S.n Song, S. Nelson, H. Kumazoe, F. Shimojo, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, H. Wen
    • Organizer
      APS March Meeting 2019
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 酸化マンガンナノシートの磁性の第一原理的研究2018

    • Author(s)
      福留凌輔,原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算による地球外核条件下のFe-Sメルトの輸送特性2018

    • Author(s)
      中口慎也,三澤賢明,高良明英,中島陽一,下條冬樹
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Anisotropic shock response of poly (p-phenylene terephthalamide) (PPTA) and its implications for aramid-based fibers performance2018

    • Author(s)
      Paulo Branicio, Subodh Tiwari, Kohei Shimamura, F. Shimojo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta
    • Organizer
      TMS 2018 Annual Meeting & Exhibition (March 11-15, 2018, Phoenix Convention Center, Phoenix, Arizona, USA)
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく熱力学積分を用いたアルカリ金属の融解曲線の決定II2018

    • Author(s)
      牛島栄作,高良明英,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Photo-induced lattice contraction in transition metal dichalcogenides2018

    • Author(s)
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashlshta
    • Organizer
      14th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14) in conjunction with 26th International Colloquium on Scanning Probe Microscopy (ICSPM26)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Effects of various substituent on dielectric constant of polyethylene based on first-principle calculations2018

    • Author(s)
      S. Fukushima, H. Kumazoe, M. Misawa, S. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づくアモルファスMg85Zn6Y9合金の静的構造2018

    • Author(s)
      高良明英, 下條冬樹, 細川伸也
    • Organizer
      日本物理学会2018年秋季大会 (2018年9月9-12日、同志社大学京田辺キャンパス)
    • Data Source
      KAKENHI-PROJECT-17H02814
  • [Presentation] Polymorphism in two-dimensional tellurium crystals2018

    • Author(s)
      H. Kumazoe, A, Krishnamoorthy, L. Bassman, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2018
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Static structure of amorphous Mg85Zn6Y9 alloy based on ab initio molecular dynamics simulations2018

    • Author(s)
      A. Koura, F. Shimojo, and S. Hosokawa
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (1-2 November 2018, Kumamoto)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-17H02814
  • [Presentation] Local atomic structure of liquid Fe-Si under pressures2018

    • Author(s)
      S. Nakaguchi, M. Misawa, A. Koura, Y. Nakajima, and F. Shimojo
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] First-principles study on the lithiation/delithiation reactions of Si-doped iron oxide nanoparticles2018

    • Author(s)
      M. Misawa, S. Tiwari, R. K. Kalia, A. Nakano, F. Shimojo, K. Tsuruta, and P. Vashishta
    • Organizer
      American Physical Society (APS) March Meeting 2018
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Ab initio molecular dynamic study of effect of acid-base modification on proton activity of oxide surface2018

    • Author(s)
      R. Sato, Y. Shibuta, F. Shimojo, S. Yamaguchi
    • Organizer
      The 19th International Conference on Solid State Protonic Conductors (SSPC-19)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算による高圧下での液体Fe-Siの構造と輸送特性2018

    • Author(s)
      中口慎也,三澤賢明,高良明英,中島陽一,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Anisotropic shock response of poly (p-phenylene terephthalamide) (PPTA) and its implications for aramid-based fibers performance2018

    • Author(s)
      P. Branicio, S. Tiwari, K. Shimamura, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashlshta
    • Organizer
      TMS 2018 Annual Meeting \& Exhibition
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づくアモルファスMg85Zn6Y9合金の静的構造2018

    • Author(s)
      高良明英,下條冬樹,細川伸也
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算による酸化マンガンナノシートの磁性の温度依存性2018

    • Author(s)
      福留凌輔,内田祐一, 原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算による高温高圧下における液体Mg2SiO4中の原子の拡散機構2018

    • Author(s)
      氏原航,林慎太郎,三澤賢明,高良明英,若林大佑,下條冬樹
    • Organizer
      日本物理学会第73回年次大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Fe2SiO4における圧力誘起アモルファス化現象の第一原理分子動力学シミュレーション2018

    • Author(s)
      三澤賢明,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Photo-induced Contraction of Layered Materials2017

    • Author(s)
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashlshta
    • Organizer
      The 2017 MRS Fall Meeting and Exhibit
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Electronic structure of titania nanosheets with vacancies based on first-principle calculations2017

    • Author(s)
      Y. Uchida, M. Hara, A. Funatsu, and F. Shimojo
    • Organizer
      The 8th International Symposium on Surface Science (ISSS-8)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Fe触媒表面におけるCO分子解離反応の第一原理分子動力学解析2017

    • Author(s)
      福原智・三澤賢明・下條冬樹・澁田靖
    • Organizer
      日本金属学会 2017年秋期講演大会
    • Data Source
      KAKENHI-PROJECT-16K13622
  • [Presentation] 第一原理分子動力学シミュレーションによるMgSiO3ガラスの高密度化II2017

    • Author(s)
      林慎太郎,若林大佑,高良明英,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] MgSiO3高圧相における引張応力誘起アモルファス化の第一原理的研究2017

    • Author(s)
      三澤賢明,林慎太郎,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく熱力学積分を用いたアルカリ金属の融解曲線II2017

    • Author(s)
      亀島佑太, 熊添博之,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] アルカリ性熱水噴出孔における硫化鉄を触媒にした還元的炭素化合物生成過程の第一原理分子動力学シミュレーション2017

    • Author(s)
      島村孝平,下條冬樹,中野愛一郎,田中成典
    • Organizer
      日本生物物理学会第55回年会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 遷移金属ダイカルコゲナイドにおける光誘起ダイナミクスに関する第一原理研究2017

    • Author(s)
      熊添博之,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 熱力学積分によるヨウ化銀の融点の決定2017

    • Author(s)
      玉野哲大,熊添博之,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づくチタニアナノシートの欠陥構造と電子状態2017

    • Author(s)
      内田祐一, 原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づくカルコゲナイドガラスの高密度化2017

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] MoO3表面における硫黄分子の反応性と表面欠陥の影響に関する第一原理的研究2017

    • Author(s)
      三澤賢明,S. Tiwari,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] SiO2ガラスの圧力誘起相転移の大規模分子動力学シミュレーション2017

    • Author(s)
      若林大佑,船守展正,下條冬樹
    • Organizer
      第58回高圧討論会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Static structure of densified GeSe2 glass2017

    • Author(s)
      A. Koura and F. Shimojo
    • Organizer
      The 10th Liquid Matter Conference
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs2017

    • Author(s)
      A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta
    • Organizer
      The 2017 MRS Fall Meeting and Exhibit
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 熱力学積分によるヨウ化銀の相転移点の決定2017

    • Author(s)
      玉野哲大,熊添博之,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] MoO3(010)表面の酸素欠陥サイトにおけるS$_2$分子の吸着状態2017

    • Author(s)
      三澤賢明,S. Tiwari,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく液体カルコゲン・カルコゲナイドの構造のエネルギー汎関数依存性2017

    • Author(s)
      川床爽大,高良明英,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算によるチタニアナノシート表面における酸素欠陥の生成過程2017

    • Author(s)
      内田祐一, 原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学シミュレーションによるMgSiO3ガラスの永久高密度化2017

    • Author(s)
      林慎太郎,龍王えみな,若林大佑,高良明英,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Fe触媒表面におけるCO分子解離反応の第一原理分子動力学解析2017

    • Author(s)
      福原 智,三澤賢明,下條冬樹,澁田 靖
    • Organizer
      日本金属学会2017年秋期講演大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づく熱力学積分を用いたアルカリ金属の融解曲線2017

    • Author(s)
      亀島佑太, 熊添博之,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理計算に基づくチタニアナノシートの欠陥構造と電子状態2017

    • Author(s)
      内田祐一, 原正大, 船津麻美,下條冬樹
    • Organizer
      第28回光物性研究会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法による液体GeTeの構造に対するファンデルワールス相互作用の影響2017

    • Author(s)
      川床爽大,高良明英,下條冬樹
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学(豊中キャンパス)、豊中市
    • Year and Date
      2017-03-17
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe22017

    • Author(s)
      L. Bassman, A. Krishnamoorthy, A. Nakano, R. K. Kalia, H. Kumazoe, M. Misawa, F. Shimojo, P. Vashishta
    • Organizer
      The 2017 MRS Fall Meeting and Exhibit
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Reactivity and electronic properties of a-MoO3 (010) surface with a S2 molecule2017

    • Author(s)
      M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashlshta
    • Organizer
      The 8th International Symposium on Surface Science (ISSS-8)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく液体GeSeの超高圧下の静的構造2017

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会2017年秋季大会
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Ab initio molecular dynamics study of dissociation of ethanol on nickel carbon cluster in metal-catalyzed growth of carbon nanotubes2016

    • Author(s)
      S. Fukuhara, F. Shimojo, Y. Shibuta
    • Organizer
      NT16
    • Place of Presentation
      Vienna (Austria)
    • Year and Date
      2016-08-07
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K13622
  • [Presentation] アモルファス鉄酸化物表面におけるLiイオンの吸着・解離反応の第一原理分子動力学シミュレーション2016

    • Author(s)
      三澤賢明,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学(角間キャンパス)、金沢市
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法によるシリカガラスの永久高密度化の微視的機構II2016

    • Author(s)
      龍王えみな,若林大佑,高良明英,下條冬樹
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学(角間キャンパス)、金沢市
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Ab initio molecular-dynamics study of structural and dynamic properties of disordered materials2016

    • Author(s)
      Fuyuki Shimojo
    • Organizer
      The 16th International Conference on Liquid and Amorphous Metals (LAM-16)
    • Place of Presentation
      Town Hall Bad Godesberg, Bonn-Bad Godesberg, Germany
    • Year and Date
      2016-09-04
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] First-principles study of amorphization of stishovite under tension2016

    • Author(s)
      M. Misawa, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashlshta
    • Organizer
      3rd International Symposium on Kumamoto Synchrotron Radiation (ISKSR3)
    • Place of Presentation
      Kumamoto University, Kumamoto, Japan
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] Ab Initio Molecular Dynamic study of Proton Delocalization and Diffusion on Hydrated cubic ZrO2 (110) Surface Modified by CO2 molecules2016

    • Author(s)
      R. Sato, Y. Shibuta, F. Shimojo, and S. Yamaguchi
    • Organizer
      The 18th International Conference on Solid State Protonic Conductors (SSPC-18)
    • Place of Presentation
      the Soria Moria conference center, Oslo, Norway
    • Year and Date
      2016-09-08
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] カーボンナノチューブ生成触媒としてのNi-C微粒子機能評価 - 第一原理分子動力学の視点から -2016

    • Author(s)
      福原智・下條冬樹・澁田靖
    • Organizer
      日本金属学会 2016年秋期大会
    • Place of Presentation
      大阪大学(大阪府・豊中市)
    • Year and Date
      2016-09-20
    • Data Source
      KAKENHI-PROJECT-16K13622
  • [Presentation] Ab initio molecular dynamics study of dissociation of ethanol on nickel carbon cluster in metal-catalyzed growth of carbon nanotubes2016

    • Author(s)
      S. Fukuhara, F. Shimojo, Y. Shibuta
    • Organizer
      The seventeenth International Conference on the Science and Application of Nanotubes (NT16)
    • Place of Presentation
      the University of Vienna, Vienna, Austria
    • Year and Date
      2016-08-07
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] First-principles molecular dynamics study of photo dynamics in dye-sensitized TiO22016

    • Author(s)
      H. Kumazoe, M. Kunaseth, and F. Shimojo
    • Organizer
      3rd International Symposium on Kumamoto Synchrotron Radiation (ISKSR3)
    • Place of Presentation
      Kumamoto University, Kumamoto, Japan
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく有機分子修飾TiO2における色素増感機構の解明2016

    • Author(s)
      熊添博之,Manaschai Kunaseth,下條冬樹
    • Organizer
      第27回光物性研究会
    • Place of Presentation
      神戸大学、神戸市
    • Year and Date
      2016-12-02
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく有機分子修飾TiO2における色素増感機構の解明II2016

    • Author(s)
      熊添博之,Manaschai Kunaseth,下條冬樹
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学(角間キャンパス)、金沢市
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] 第一原理分子動力学法に基づく液体およびアモルファスAgGeSe3の静的構造の圧力依存性2016

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学(角間キャンパス)、金沢市
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-16K05478
  • [Presentation] チタニアナノシートの欠陥構造の第一原理計算2014

    • Author(s)
      井手上健太,高良明英,田中彩華,原正大,下條冬樹
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス、平塚市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法に基づく等温酸化還元反応による水分解機構の解明2014

    • Author(s)
      三澤賢明,高良明英,下條冬樹,R. K. Kalia,A. Nakano,P. Vashishta
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス、平塚市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法によるシリカガラスの静的構造の圧力依存性2014

    • Author(s)
      松崎祐樹,福永大樹,服部高典,ヤガファロフオスカー,片山芳則,千葉文野,高良明英,下條冬樹
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス、平塚市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法に基づく液体GexTe1-x混合系の動的性質の温度依存性2014

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス、平塚市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による液体酸素の超高圧下における構造と電子状態2014

    • Author(s)
      大村訓史,土屋卓久,下條冬樹,八尾誠
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス、平塚市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法に基づく結晶GeTeの局所構造2013

    • Author(s)
      高良明英,下條冬樹,細川伸也
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学、徳島市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による溶融RbI-AgI混合系の静的構造II2013

    • Author(s)
      吉岡勇輝,後藤幸佑,高良明英,田原周太,川北至信,武田信一,下條冬樹
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学、徳島市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による液体酸素の超高圧下における構造2013

    • Author(s)
      大村訓史,下條冬樹,八尾誠
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学、徳島市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Large-scale Density-Functional Molecular Dynamics Simulations of Nanostructured Materials2013

    • Author(s)
      F. Shimojo
    • Organizer
      The 7th International Conference on Materials for Advanced Technologies (ICMAT 2013)
    • Place of Presentation
      Suntec Singapore Convention Centre, Suntec City, Singapore
    • Invited
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Anomalous X-ray Scattering of Chalcogenide Glasses2013

    • Author(s)
      S. Hosokawa, A. Koura, F. Shimojo, J.-F Berar, and W.-C. Pilgrim
    • Organizer
      The 23rd International Congress on Glass (ICG2013)
    • Place of Presentation
      Prague Congress Centre, Prague, Czech Republic
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法によるホウ酸ガラスとシリカガラスの静的構造と電子状態II2013

    • Author(s)
      福永大樹,高良明英,下條冬樹,細川伸也
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学、徳島市
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による液体酸素の超高圧下における構造2013

    • Author(s)
      大村訓史,下條冬樹,八尾誠
    • Organizer
      日本物理学会 2013年秋季大会
    • Place of Presentation
      徳島大学,徳島市
    • Year and Date
      2013-09-27
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Large-scale density-functional dynamics simulations of nanostructured materials2013

    • Author(s)
      F. Shimojo
    • Organizer
      The 7th International Conference on Materials for Advanced Technologies (ICMAT 2013)(Suntec Singapore Convention Centre, Suntec City, Singapore
    • Place of Presentation
      シンガポール市、シンガポール
    • Invited
    • Data Source
      KAKENHI-PROJECT-23244106
  • [Presentation] Ab initio Molecular-Dynamics Study of Dynamic Asymmetry of Self-Diffusion in Liquid ZnCl 2 under Pressure2012

    • Author(s)
      A. Koura, S. Ohmura, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom
    • Place of Presentation
      Kumamoto Univ., Kumamoto, Japan
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理計算における最近の話題 ~特に大規模構造不規則系への応用について'2012

    • Author(s)
      下條冬樹
    • Organizer
      第25期CAMMフォーラム 本例会講演会
    • Place of Presentation
      東京・表参道「アイビーホール」、東京都
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-23104512
  • [Presentation] Ab initio Molecular Dynamics Study of Nonequilibrium Phenomena in Disordered Materials2012

    • Author(s)
      S. Ohmura, W. Mou, K. Nagaya, F. Shimojo, A. Nakano, and M. Yao
    • Organizer
      The 5th international workshop Molecular Simulation Studies in Material and Biological Sciences (MSSMBS'12)
    • Place of Presentation
      JINR-MSU, Dubna, Moscow region, Russia
    • Invited
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理計算における最近の話題 ~特に大規模構造不規則系への応用について'2012

    • Author(s)
      下條冬樹
    • Organizer
      第25期CAMMフォーラム 本例会講演会
    • Place of Presentation
      東京・表参道「アイビーホール」、東京都
    • Invited
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による高圧下における液体 SiO_2 中の原子拡散機構II2012

    • Author(s)
      大村訓史,下條冬樹
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学,西宮市
    • Year and Date
      2012-03-24
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] 第一原理分子動力学法による高圧下における液体 SiO_2 中の原子拡散機構2011

    • Author(s)
      大村訓史,下條冬樹
    • Organizer
      日本物理学会 2011年秋季大会
    • Place of Presentation
      富山大学,富山市
    • Year and Date
      2011-09-23
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Ab initio molecular dynamics study of diffusion mechanism in liquid B_2O_3 under pressure2011

    • Author(s)
      S. Ohmura and F. Shimojo
    • Organizer
      Conference on Computational Physics 2011 (CCP 2011)
    • Place of Presentation
      Gatlinburg, Tennessee, USA
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Ab initio molecular-dynamics study of diffusion mechanisms in liquid ZnCl_2 under pressure2011

    • Author(s)
      A. Koura, S. Ohmura, and F. Shimojo
    • Organizer
      The 8th Liquid Matter Conference
    • Place of Presentation
      the Universitӧt Wien, Wien, Austria
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] Ab initio molecular dynamics study of pressure-induced metallization of covalent liquid2011

    • Author(s)
      S. Ohmura and F. Shimojo
    • Organizer
      The 8th Liquid Matter Conference
    • Place of Presentation
      the Universitӧt Wien, Wien, Austria
    • Data Source
      KAKENHI-PROJECT-23340106
  • [Presentation] G1.4,Nonadiabatic Molecular-Dynamics Study ofElectron Transport in Light-harvestingDendrimers2011

    • Author(s)
      13 S. Ohmura, I. Akai, F. Shimojo, R. K.Kalia , A. Nakano, P. Vashishta
    • Organizer
      The 7th InternationalDendrimer Symposium
    • Place of Presentation
      Washington D.C USA
    • Year and Date
      2011-06-30
    • Data Source
      KAKENHI-PROJECT-22340083
  • [Presentation] First-Principles Simulations of ElectronTransport in Light-Harvesting Dendrimers2010

    • Author(s)
      S. Ohmura, I. Akai, F. Shimojo
    • Organizer
      The 1st International Symposium onAdvanced Soft Materials -- Phyics andChemistry -- (ISASM)
    • Place of Presentation
      熊本大学(熊本)
    • Year and Date
      2010-11-26
    • Data Source
      KAKENHI-PROJECT-22340083
  • [Presentation] First-Principles Study of Molecular Reactions at Metal/Perovskite Oxide Interface2008

    • Author(s)
      F. Shimojo
    • Organizer
      Pacific Rim Meeting on Electrochemical and Solid-state Science (PRiME) 2008
    • Place of Presentation
      Hawaii (USA)
    • Year and Date
      2008-10-12
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Presentation] First-Principles Study of Molecular Reactions at Metal/Perovskite-Oxide Interface2008

    • Author(s)
      F. Shimojo
    • Organizer
      Pacific Rim Meeting on Electrochemical and Solid-state Science(PRiME) 2008
    • Place of Presentation
      Hawaii(USA)
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Presentation] 超イオン導電体と融体の第一原理シミュレーション2008

    • Author(s)
      下條冬樹
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手市
    • Year and Date
      2008-09-22
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Presentation] Large-scale First-Principles Molecular-Dynamics Simulations2007

    • Author(s)
      F.Shimojo
    • Organizer
      The Eleventh International Conference on the Enhancement and Promotion of Computational Methods in Engineering and Science(EPMESC XI)
    • Place of Presentation
      Kyoto(Japan)
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Presentation] Absorption Mechanism of Proton on Perovskite Oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Organizer
      The 16th International Conference on Solid State Ionics (SSI-16)
    • Place of Presentation
      Shanghai (China)
    • Data Source
      KAKENHI-PROJECT-16079209
  • [Presentation] Absorption Mechanism of Proton on Perovskite Oxide surfaces2007

    • Author(s)
      F. Shimojo
    • Organizer
      The 16th International Conference on Solid State Ionics(SSI-16)
    • Place of Presentation
      Shanghai(China)
    • Data Source
      KAKENHI-PROJECT-16079209
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