• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

High precision prediction of hydrogen function by advanced simulations

Planned Research

Project AreaHYDROGENOMICS: Creation of Innovative Materials, Devices, and Reaction Processes using Higher-Order Hydrogen Functions
Project/Area Number 18H05519
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionThe University of Tokyo

Principal Investigator

常行 真司  東京大学, 大学院理学系研究科(理学部), 教授 (90197749)

Co-Investigator(Kenkyū-buntansha) 志賀 基之  国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究主幹 (40370407)
濱田 幾太郎  大阪大学, 工学研究科, 准教授 (80419465)
杉野 修  東京大学, 物性研究所, 教授 (90361659)
Project Period (FY) 2018-06-29 – 2023-03-31
Project Status Granted (Fiscal Year 2022)
Budget Amount *help
¥194,610,000 (Direct Cost: ¥149,700,000、Indirect Cost: ¥44,910,000)
Fiscal Year 2022: ¥40,040,000 (Direct Cost: ¥30,800,000、Indirect Cost: ¥9,240,000)
Fiscal Year 2021: ¥43,160,000 (Direct Cost: ¥33,200,000、Indirect Cost: ¥9,960,000)
Fiscal Year 2020: ¥43,680,000 (Direct Cost: ¥33,600,000、Indirect Cost: ¥10,080,000)
Fiscal Year 2019: ¥42,900,000 (Direct Cost: ¥33,000,000、Indirect Cost: ¥9,900,000)
Fiscal Year 2018: ¥24,830,000 (Direct Cost: ¥19,100,000、Indirect Cost: ¥5,730,000)
Keywords水素 / ハイドロジェノミクス / 高次水素機能 / 第一原理計算 / データ同化
Outline of Annual Research Achievements

水素データ同化に粉末回折実験データの強度を直接用いる相関関数型ペナルティー関数を導入した。この改良により、実験データが大きなノイズを含む場合にも水素データ同化が可能であることを確認した。またX線と中性子の粉末回折実験データを同時に用いる手法を開発し、これにより結晶構造決定の成功率が向上することを示した。
第一原理経路積分計算を用いて水素の量子効果を取り入れ、水溶液における酸解離定数を非経験的計算で正しく評価することに初めて成功した。古典論では水の自己解離定数pKwを過大評価する問題が知られていたが、水素の量子ゆらぎは水分子の解離を大きく促進し、pKwを4程度下げる効果があることを見出し、重水のpKwが軽水のそれよりも高い理由も説明することができた。この研究を通じて、酸・塩基性の基本的指標である酸解離定数の精緻な予測において、水素の量子効果の考慮が不可欠であることが明らかとなった。
ギ酸分子(HCOOH)は水素キャリアの候補の一つとして研究が行われている。HCOOHは表面上で凝集体を形成する。さらに昇温により脱水素化しフォルメイト(HCOO)となり、昇温する温度に依存したHCOOH-HCOO複合体超構造を形成する。しかしながらそれらの構造は決定されていなかった。本研究では走査型トンネル顕微鏡、非接触原子間力顕微鏡およびDFT計算により銅(111)表面上に形成されたHCOOHおよびHCOOH-HCOO複合体の凝集体超構造の決定に成功した。
A03-2班の小林グループと共同でH-導電体Ba56Li32H88O28の研究を行い、超イオン導電体としての機能性を調べた。実験から推定された構造に基づき第一原理分子動力学シミュレーションを行い、高温相においてH-がLi+と相関しながら拡散する様子(協奏的拡散)を捉え、それが高速なH-伝導の原因になっていることを示唆した。

Current Status of Research Progress
Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

水素データ同化手法による結晶構造予測の成功率が大きく向上し、より実用的な手法になった。
経路積分第一原理分子動力学法により、水素を含む物質で、原子核の量子効果が本質的に重要であることを示す事例が見つかった。
そのほか、領域内外の実験グループとの連携が進み、水素を含む様々な系の構造やダイナミクスのシミュレーションが進展した。

Strategy for Future Research Activity

不完全な回折実験データを利用する水素データ同化構造探索手法を用いて、計画研究A01、A02、A05-1、および領域外の研究グループと連携して、水素を含む結晶の実験データを用いた実証計算を行う。とくに水素が重要な役割を果たすイオン伝導体の動的構造と、水素を含む新規材料の構造を明らかにする。
アモルファス氷中ミューオンの計算(A05-1との連携)、有機プロトン伝導体の計算(A03-2との連携)を行うとともに、金属中水素拡散の計算、水溶液や水素結合系誘電体の構造に関する経路積分計算、PIMD コードの拡張(A05-2内部連携、機械学習ポテンシャルの実装など)を進める。中性子実験との共同研究を模索する(A05-1, A01と連携)。
A03-2と連携してヒドリド伝導体中の水素イオンとリチウムイオンの協奏的拡散機構を解明する。第一原理からの分子動力学法・モンテカルロ計算手法を用いて拡散と構造相転移の関連を明らかにする。また、ほかの班と広く連携して物質中の水素イオン拡散に関する学理を構築する。
A04を中心とした研究計画および領域内外の実験グループと連携し、表面吸着分子系における水素の同位体効果の起源の解明、ギ酸およびフォルメートの表面吸着状態および反応素過程の解明、ホウ化水素シートからの水素発生のメカニズムの解明などに取り組む。酸化物中のプロトン拡散に関する研究にも取り組む。

Report

(3 results)
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report

Research Products

(60 results)

All 2021 2020 2019 2018

All Journal Article (29 results) (of which Int'l Joint Research: 12 results,  Peer Reviewed: 29 results,  Open Access: 11 results) Presentation (31 results) (of which Int'l Joint Research: 15 results,  Invited: 17 results)

  • [Journal Article] Anomalous High‐Temperature Superconductivity in YH62021

    • Author(s)
      I. A. Troyan, D. V. Semenok, A. G. Kvashnin, A. V. Sadakov, O. A. Sobolevskiy, V. M. Pudalov, A. G. Ivanova, V. B. Prakapenka, E. Greenberg, A. G. Gavriliuk, I. S. Lyubutin, V. V. Struzhkin, A. Bergara, I. Errea, R. Bianco, M. Calandra, F. Mauri, L. Monacelli, R. Akashi, A. R. Oganov
    • Journal Title

      Advanced Materials

      Volume: 33 Issue: 15

    • DOI

      10.1002/adma.202006832

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 実験とシミュレーションのデータ同化に基づく効率的結晶構造決定2021

    • Author(s)
      濱田幾太郎、常行真司
    • Journal Title

      セラミックス

      Volume: 56 Pages: 100-103

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 水素の先端計算による水素機能の高精度解析2021

    • Author(s)
      常行真司
    • Journal Title

      まてりあ

      Volume: 60 Pages: 176-180

    • NAID

      130007992931

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions2021

    • Author(s)
      T. Kondo, T. Sasaki, S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga
    • Journal Title

      Journal of Computational Chemistry

      Volume: 42 Issue: 3 Pages: 156-165

    • DOI

      10.1002/jcc.26443

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics2021

    • Author(s)
      B. Thomsen, M. Shiga
    • Journal Title

      Journal of Chemical Physics

      Volume: 154 Issue: 8

    • DOI

      10.1063/5.0040791

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Quantum nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)2021

    • Author(s)
      K. Fidanyan, I. Hamada, and M. Rossi
    • Journal Title

      Adv. Theory Simul.

      Volume: 4 Issue: 4

    • DOI

      10.1002/adts.202000241

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Role of intermolecular interactions in catalytic reaction of formic acid on Cu(111)2021

    • Author(s)
      A. Shiotari, S. E. M. Putra, Y. Shiozawa, Y. Hamamoto, K. Inagaki, Y. Morikawa Y. Sugimoto, J. Yoshinobu, and I. Hamada
    • Journal Title

      Small

      Volume: 2021 Issue: 20 Pages: 2008010-2008010

    • DOI

      10.1002/smll.202008010

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Crystal Structure Analysis by Data Assimilation of X-ray Diffraction Experiment and Simulation2020

    • Author(s)
      藤堂眞治,常行真司
    • Journal Title

      Nihon Kessho Gakkaishi

      Volume: 62 Issue: 1 Pages: 51-55

    • DOI

      10.5940/jcrsj.62.51

    • NAID

      130007806200

    • ISSN
      0369-4585, 1884-5576
    • Year and Date
      2020-02-29
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study2020

    • Author(s)
      Tsutsumi Kentaro、Hizume Yuma、Kawamura Mitsuaki、Akashi Ryosuke、Tsuneyuki Shinji
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 21

    • DOI

      10.1103/physrevb.102.214515

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Self-learning hybrid Monte Carlo: A first-principles approach2020

    • Author(s)
      Nagai Yuki、Okumura Masahiko、Kobayashi Keita、Shiga Motoyuki
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 4

    • DOI

      10.1103/physrevb.102.041124

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 最近の研究から「経路積分法で探る金属中の水素の拡散メカニズム」2020

    • Author(s)
      君塚肇, 尾方成信, 志賀基之
    • Journal Title

      日本物理学会誌

      Volume: 75 Pages: 484-490

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states2020

    • Author(s)
      Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Hidefumi Akiyama, and Osamu Sugino
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 20 Pages: 201103-201103

    • DOI

      10.1063/5.0031356

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Self-limiting processes in thermal atomic layer etching of nickel by hexafluoroacetylacetone2020

    • Author(s)
      A. H. Basher, I. Hamada, and S. Hamaguchi
    • Journal Title

      Jpn J. Appl. Phys.

      Volume: 59 Issue: 9 Pages: 1-3

    • DOI

      10.35848/1347-4065/aba9a7

    • NAID

      120006953382

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Polarity reversal of the charge carrier in tetragonal TiHx(x=1.6-2.0) at low temperatures2020

    • Author(s)
      Shimizu Ryota、Sasahara Yuki、Hamada Ikutaro、Oguchi Hiroyuki、Ogura Shohei、Shirasawa Tetsuroh、Kitamura Miho、Horiba Koji、Kumigashira Hiroshi、Orimo Shin-ichi、Fukutani Katsuyuki、Hitosugi Taro
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 3 Pages: 0334671-9

    • DOI

      10.1103/physrevresearch.2.033467

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Manipulable Metal Catalyst for Nanographene Synthesis2020

    • Author(s)
      Akitoshi Shiotari, Ikutaro Hamada, Takahiro Nakae, Shigeki Mori, Tetsuo Okujima, Hidemitsu Uno, Hiroshi Sakaguchi, Yuji Hamamoto, Yoshitada Morikawa, Yoshiaki Sugimoto
    • Journal Title

      Nano Lett.

      Volume: 20(11) Issue: 11 Pages: 8339-8345

    • DOI

      10.1021/acs.nanolett.0c03510

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study2020

    • Author(s)
      Wella Sasfan Arman、Hamamoto Yuji、Iskandar Ferry、Suprijadi、Morikawa Yoshitada、Hamada Ikutaro
    • Journal Title

      The Journal of Chemical Physics

      Volume: 152 Issue: 10 Pages: 104707-104707

    • DOI

      10.1063/5.0002902

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Nanoscale First-Principles Electronic Structure Simulations of Materials Relevant to Organic Electronics2020

    • Author(s)
      Yanagisawa Susumu、Hamada Ikutaro
    • Journal Title

      Theoretical Chemistry for Advanced Nanomaterials - Functional Analysis by Computation and Experiment

      Volume: - Pages: 89-131

    • DOI

      10.1007/978-981-15-0006-0_4

    • ISBN
      9789811500053, 9789811500060
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen at Electrochemical Interfaces2020

    • Author(s)
      Sugino Osamu
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 89 Issue: 5 Pages: 051013-051013

    • DOI

      10.7566/jpsj.89.051013

    • NAID

      210000158049

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Search for common minima in joint optimization of multiple cost functions2019

    • Author(s)
      Adachi Daiki、Tsujimoto Naoto、Akashi Ryosuke、Todo Synge、Tsuneyuki Shinji
    • Journal Title

      Computer Physics Communications

      Volume: 241 Pages: 92-97

    • DOI

      10.1016/j.cpc.2019.02.004

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Van der Waals Density Functional Study of Formic Acid Adsorption and Decomposition on Cu(111)2019

    • Author(s)
      Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, and Yoshitada Morikawa
    • Journal Title

      J. Chem. Phys.

      Volume: 150 Issue: 15 Pages: 154707-154707

    • DOI

      10.1063/1.5087420

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Vibration-driven reaction of CO2 on Cu surfaces via Eley?Rideal-type mechanism2019

    • Author(s)
      Quan Jiamei、Muttaqien Fahdzi、Kondo Takahiro、Kozarashi Taijun、Mogi Tomoyasu、Imabayashi Takumi、Hamamoto Yuji、Inagaki Kouji、Hamada Ikutaro、Morikawa Yoshitada、Nakamura Junji
    • Journal Title

      Nature Chemistry

      Volume: 11 Issue: 8 Pages: 722-729

    • DOI

      10.1038/s41557-019-0282-1

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term2019

    • Author(s)
      Yukio Kawashima, Kazuya Ishimura, Motoyuki Shiga
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 12 Pages: 124103-124103

    • DOI

      10.1063/1.5048451

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects2019

    • Author(s)
      Kimizuka Hajime、Ogata Shigenobu、Shiga Motoyuki
    • Journal Title

      Physical Review B

      Volume: 100 Issue: 2 Pages: 024104-024104

    • DOI

      10.1103/physrevb.100.024104

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent2019

    • Author(s)
      Noguchi Yoshifumi、Hiyama Miyabi、Shiga Motoyuki、Akiyama Hidefumi、Sugino Osamu
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 15 Issue: 10 Pages: 5474-5482

    • DOI

      10.1021/acs.jctc.9b00392

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces2019

    • Author(s)
      Yamamoto Yoshiyuki、Kasamatsu Shusuke、Sugino Osamu
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 32 Pages: 19486-19492

    • DOI

      10.1021/acs.jpcc.9b03398

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids2019

    • Author(s)
      Kasamatsu Shusuke、Sugino Osamu
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 31 Issue: 8 Pages: 085901-085901

    • DOI

      10.1088/1361-648x/aaf75c

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Hydrogen adsorption on Pt(111) revisited from random phase approximation2018

    • Author(s)
      Yan Lei、Sun Yang、Yamamoto Yoshiyuki、Kasamatsu Shusuke、Hamada Ikutaro、Sugino Osamu
    • Journal Title

      The Journal of Chemical Physics

      Volume: 149 Issue: 16 Pages: 164702-164702

    • DOI

      10.1063/1.5050830

    • NAID

      130007735766

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Path Integral Simulations2018

    • Author(s)
      Motoyuki Shiga
    • Journal Title

      Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

      Volume: - Pages: 1-22

    • DOI

      10.1016/b978-0-12-409547-2.11614-2

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Finding Free-Energy Landmarks of Chemical Reactions2018

    • Author(s)
      Motoyuki Shiga, Mark E Tuckerman
    • Journal Title

      The journal of physical chemistry letters

      Volume: 9 Issue: 21 Pages: 6207-6214

    • DOI

      10.1021/acs.jpclett.8b01958

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] First-principles material simulation and beyond2021

    • Author(s)
      S. Tsuneyuki
    • Organizer
      MANA International Symposium 2021 Jointly with ICYS
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] LiCB9H10のLi伝導機構に関する分子動力学計算2021

    • Author(s)
      佐藤 龍平, 佐藤 豊人, 吉川 誠司, 本田 孝志, 大友 季哉, 折茂 慎一, 常行 真司:
    • Organizer
      日本物理学会 第76回年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] マテリアルズインフォマティクスの近況について2021

    • Author(s)
      常行真司
    • Organizer
      物性研究所研究会「物性科学におけるデータ科学の今と未来」
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 計測とシミュレーションの水素データ同化2021

    • Author(s)
      常行真司
    • Organizer
      日本化学会第101春季年会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Crystal structure prediction by assimilating incomplete powder diffraction data2020

    • Author(s)
      S. Tsuneyuki
    • Organizer
      Conference on a Fair Data Infrastructure for Materials Genomics
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 不完全な粉末回折実験データを用いたデータ同化結晶構造探索2020

    • Author(s)
      常行真司
    • Organizer
      787th ASRC Seminar,
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 計測とシミュレーションの水素データ同化2020

    • Author(s)
      常行真司
    • Organizer
      日本物理学会2020年秋季大会シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] CMD Studies and Special Lecture: Path integral Simulations2020

    • Author(s)
      M. Shiga
    • Organizer
      37th Computaional Materials Design Workshop
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 階層的並列化された第一原理経路積分計算2020

    • Author(s)
      志賀基之
    • Organizer
      物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の新展開2020」
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Crystal Structure Prediction of Li(CB9H10) by XRD-assisted molecular dynamic simulation2020

    • Author(s)
      R. Sato
    • Organizer
      "1st International Symposium “Hydrogenomics” combined with 14th International Symposium Hydrogen & Energy"
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Heterogeneous catalytic reactions from van der Waals density functional2020

    • Author(s)
      I. Hamada
    • Organizer
      1st Intl. Symposium “Hydrogenomics” combined with 14th Int. Symposium “Hydrogen & Energy”
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nuclear Quantum Effects of Hydrogen in Materials2020

    • Author(s)
      M. Shiga
    • Organizer
      1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Calculating the pKw of subcritical and supercritical H2O and D2O2020

    • Author(s)
      B. Thomsen
    • Organizer
      1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Crystal Structure Prediction by Assimilating Incomplete Powder Diffraction Data2019

    • Author(s)
      S. Tsuneyuki
    • Organizer
      The 18th International Conference on Density Functional Theory and its applications
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 不完全な実験データを用いたデータ同化結晶構造探索2019

    • Author(s)
      常行真司
    • Organizer
      早稲田大学材研オープンセミナー
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] First-principles material simulation and beyond2019

    • Author(s)
      S. Tsuneyuki
    • Organizer
      Materials Research Meeting 2019 (MRM2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 計算物質科学の立場からの新物質開発について2019

    • Author(s)
      常行真司
    • Organizer
      第9回電子光技術シンポジウム「機能性マテリアルの設計と実証 ―電子・光デバイスのイノベーション開拓に向けて-」
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] YOxHy系のバンド・構造計算及び励起状態構造の推定2019

    • Author(s)
      佐藤 龍平
    • Organizer
      ハイドロジェノミクス第4回若手育成スクール
    • Related Report
      2019 Annual Research Report
  • [Presentation] Crystal structure prediction of Li(CB9H10): an example of XRD-data-assimilated molecular dynamic simulation2019

    • Author(s)
      R. Sato
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Crystal Structure Prediction of LiCB9H10 by XRD-data-assimilated Molecular Dynamic Simulation2019

    • Author(s)
      R. Sato
    • Organizer
      ”TIAかけはし”ポスター交流会2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] Proton conduction on hydrated oxide surface for “electrolyte” of metal/oxide catalysts2019

    • Author(s)
      R. Sato
    • Organizer
      Materials Research Meeting 2019 (MRM2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 水素系の新しい第一原理計算法の開発と応用2019

    • Author(s)
      志賀基之
    • Organizer
      第2回ハイドロジェノミクス研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 自由エネルギー面上の鞍点探索法の開発2019

    • Author(s)
      志賀基之
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Describing Molecular Potential Energy Surfaces Using General Functions2019

    • Author(s)
      B. Thomsen
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Understanding the Broadening of the H9O4+ Infra-Red Spectrum Through Clustering of Path Integral Molecular Dynamics Trajectories2019

    • Author(s)
      B. Thomsen
    • Organizer
      XV INTERNATIONAL WORKSHOP ON QUANTUM REACTIVE SCATTERING
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] メタダイナミクス法による高温水中糖アルコール脱水反応機構の解明2019

    • Author(s)
      近藤友美
    • Organizer
      第 13 回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] メタダイナミクス法による高温水中糖アルコール脱水反応機構の解明2019

    • Author(s)
      近藤友美
    • Organizer
      第 33 回分子シミュレーション討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Calculating pKa(H20) and pKa(D2O) using path integral molecular dynamics2019

    • Author(s)
      B. Thomsen
    • Organizer
      ハイドロジェノミクス第4回若手育成スクール
    • Related Report
      2019 Annual Research Report
  • [Presentation] Density Functional Approach to Hydrogen on Electrode2019

    • Author(s)
      O. Sugino
    • Organizer
      Asian workshop on first-principles calculation
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Toward predictive density functional theory calculations of surfaces and interfaces2018

    • Author(s)
      Ikutaro Hamada
    • Organizer
      Game of Materials
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Image potential state from van der Waals density functional2018

    • Author(s)
      Ikutaro Hamada
    • Organizer
      Quantum Simulations: From Chemistry to Materials Science
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited

URL: 

Published: 2018-07-20   Modified: 2022-07-01  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi