High precision prediction of hydrogen function by advanced simulations

• Project Area: HYDROGENOMICS: 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 Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: The 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: ¥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

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。

Research Products

• [Journal Article] Anomalous High‐Temperature Superconductivity in YH6 (2021)
  • 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
  • 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
  • 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
  • Peer Reviewed
• [Journal Article] Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions (2021)
  • 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
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics (2021)
  • Author(s): B. Thomsen, M. Shiga
  • Journal Title: Journal of Chemical Physics Volume: 154 Issue: 8
  • DOI: 10.1063/5.0040791
  • 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
  • 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
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Crystal Structure Analysis by Data Assimilation of X-ray Diffraction Experiment and Simulation (2020)
  • 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
  • Peer Reviewed / Open Access
• [Journal Article] Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study (2020)
  • 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
  • Peer Reviewed
• [Journal Article] Self-learning hybrid Monte Carlo: A first-principles approach (2020)
  • 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
  • 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
  • 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 states (2020)
  • 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
  • Peer Reviewed
• [Journal Article] Self-limiting processes in thermal atomic layer etching of nickel by hexafluoroacetylacetone (2020)
  • 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
  • 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 temperatures (2020)
  • 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
  • Peer Reviewed / Open Access
• [Journal Article] Manipulable Metal Catalyst for Nanographene Synthesis (2020)
  • 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
  • Peer Reviewed
• [Journal Article] Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study (2020)
  • 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
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Nanoscale First-Principles Electronic Structure Simulations of Materials Relevant to Organic Electronics (2020)
  • 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
  • Peer Reviewed
• [Journal Article] Hydrogen at Electrochemical Interfaces (2020)
  • 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
  • Peer Reviewed / Open Access
• [Journal Article] Search for common minima in joint optimization of multiple cost functions (2019)
  • 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
  • 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
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Vibration-driven reaction of CO2 on Cu surfaces via Eley?Rideal-type mechanism (2019)
  • 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
  • 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 term (2019)
  • 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
  • Peer Reviewed
• [Journal Article] Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects (2019)
  • 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
  • Peer Reviewed
• [Journal Article] Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent (2019)
  • 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
  • Peer Reviewed
• [Journal Article] Scaling Relation of Oxygen Reduction Reaction Intermediates at Defective TiO2 Surfaces (2019)
  • 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
  • Peer Reviewed
• [Journal Article] Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids (2019)
  • 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
  • Peer Reviewed / Open Access
• [Journal Article] Hydrogen adsorption on Pt(111) revisited from random phase approximation (2018)
  • 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
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Path Integral Simulations (2018)
  • 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
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Finding Free-Energy Landmarks of Chemical Reactions (2018)
  • 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
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Presentation] First-principles material simulation and beyond (2021)
  • Author(s): S. Tsuneyuki
  • Organizer: MANA International Symposium 2021 Jointly with ICYS
  • 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
• [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」
  • 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
  • Invited
• [Presentation] Crystal structure prediction by assimilating incomplete powder diffraction data (2020)
  • Author(s): S. Tsuneyuki
  • Organizer: Conference on a Fair Data Infrastructure for Materials Genomics
  • 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,
  • 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
  • Invited
• [Presentation] CMD Studies and Special Lecture: Path integral Simulations (2020)
  • Author(s): M. Shiga
  • Organizer: 37th Computaional Materials Design Workshop
  • 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」
  • Invited
• [Presentation] Crystal Structure Prediction of Li(CB9H10) by XRD-assisted molecular dynamic simulation (2020)
  • Author(s): R. Sato
  • Organizer: "1st International Symposium “Hydrogenomics” combined with 14th International Symposium Hydrogen & Energy"
  • Int'l Joint Research
• [Presentation] Heterogeneous catalytic reactions from van der Waals density functional (2020)
  • Author(s): I. Hamada
  • Organizer: 1st Intl. Symposium “Hydrogenomics” combined with 14th Int. Symposium “Hydrogen & Energy”
  • Int'l Joint Research / Invited
• [Presentation] Nuclear Quantum Effects of Hydrogen in Materials (2020)
  • Author(s): M. Shiga
  • Organizer: 1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy
  • Int'l Joint Research
• [Presentation] Calculating the pKw of subcritical and supercritical H2O and D2O (2020)
  • Author(s): B. Thomsen
  • Organizer: 1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy
  • Int'l Joint Research
• [Presentation] Crystal Structure Prediction by Assimilating Incomplete Powder Diffraction Data (2019)
  • Author(s): S. Tsuneyuki
  • Organizer: The 18th International Conference on Density Functional Theory and its applications
  • 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
  • Invited
• [Presentation] First-principles material simulation and beyond (2019)
  • Author(s): S. Tsuneyuki
  • Organizer: Materials Research Meeting 2019 (MRM2019)
  • 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－」
  • 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
• [Presentation] Crystal structure prediction of Li(CB9H10): an example of XRD-data-assimilated molecular dynamic simulation (2019)
  • Author(s): R. Sato
  • Organizer: The 22nd Asian Workshop on First-Principles Electronic Structure Calculations
  • Int'l Joint Research
• [Presentation] Crystal Structure Prediction of LiCB9H10 by XRD-data-assimilated Molecular Dynamic Simulation (2019)
  • Author(s): R. Sato
  • Organizer: ”TIAかけはし”ポスター交流会2019
• [Presentation] Proton conduction on hydrated oxide surface for “electrolyte” of metal/oxide catalysts (2019)
  • Author(s): R. Sato
  • Organizer: Materials Research Meeting 2019 (MRM2019)
  • 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
  • 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
• [Presentation] Describing Molecular Potential Energy Surfaces Using General Functions (2019)
  • Author(s): B. Thomsen
  • Organizer: 第２２回理論化学討論会
• [Presentation] Understanding the Broadening of the H9O4+ Infra-Red Spectrum Through Clustering of Path Integral Molecular Dynamics Trajectories (2019)
  • Author(s): B. Thomsen
  • Organizer: XV INTERNATIONAL WORKSHOP ON QUANTUM REACTIVE SCATTERING
  • 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
• [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
• [Presentation] Calculating pKa(H20) and pKa(D2O) using path integral molecular dynamics (2019)
  • 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
• [Presentation] Density Functional Approach to Hydrogen on Electrode (2019)
  • Author(s): O. Sugino
  • Organizer: Asian workshop on first-principles calculation
  • Int'l Joint Research / Invited
• [Presentation] Toward predictive density functional theory calculations of surfaces and interfaces (2018)
  • Author(s): Ikutaro Hamada
  • Organizer: Game of Materials
  • Int'l Joint Research / Invited
• [Presentation] Image potential state from van der Waals density functional (2018)
  • Author(s): Ikutaro Hamada
  • Organizer: Quantum Simulations: From Chemistry to Materials Science
  • Int'l Joint Research / Invited