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構造材料研究センター 材料評価分野 計算構造材料グループ

[論文] [書籍] [会議録] [口頭発表] [その他の文献]

論文

2026
  1. Kai Hiyama, Nana Ito, Ryoji Sahara, Kyosuke Ueda, Takayuki Narushima. First-principles study on the stability of interstitial carbon and nitrogen and their influence on the plastic deformation mechanisms in a Co–Cr–W–Ni quaternary alloy. Materials Today Communications. 55 115937-115937-10. 2026. Open Access
  2. Hiroshi Mizuseki, Ryoji Sahara, Kenta Hongo. Stable HCP high-entropy alloys identified by knowledge-based screening and valence electron concentration criteria. Computational Materials Science. 267 114584-114584-7. 2026. Open Access
  3. Tomoki Wada, Kai Hiyama, Ryoji Sahara, Kyosuke Ueda, Takayuki Narushima. Clarification of the effects of carbon and nitrogen addition on the stacking fault energy in Co-X binary alloys (X = Cr, W, and Ni) by first-principles calculations. Computational Materials Science. 262 114374-114374-9. 2026. Open Access
  4. Arkapol Saengdeejing, Ryoji Sahara, Yoshiyuki Kawazoe, Kazuyuki Higashino. Finite-Temperature Mechanical Properties of fcc-Disordered PtRh Alloys from First-Principles Calculations. Metals. 16 [7] 749-749-19. 2026. Open Access
  5. Aditya Gollapalli, Ryoji Sahara, Kaoru Ohno, Riichi Kuwahara, Abhishek Kumar Singh. Microstructure evolution in Ni-rich Ni–Ti alloys using the first principles phase field simulations. Modelling and Simulation in Materials Science and Engineering. 34 [5] 055007-055007-10. 2026. Open Access
  6. Takayuki Narushima, Sukma Suci Friandani, Tomoki Nakajima, Kyosuke Ueda, Ryoji Sahara, Alfirano Alfirano. Carbon- and Platinum-Modified Co-Cr Alloys for Thin-Strut Stents. Journal of Biomimetics, Biomaterials and Biomedical Engineering. 72 21-29. 2026. Open Access
  7. Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara. Deciphering Noncovalent Interactions in Preassociation Complexes of Water, CO 2 , DMSO with N -Methylmorpholine N -Oxide: Implications for CO 2 Sequestration. ACS Omega. 11 [19] 28990-29005. 2026. Open Access
  8. Mariko Kadowaki, Masahiro Yamamoto, Hideki Katayama, Arkapol Saengdeejing, Taichi Abe, Ryoji Sahara, Kotaro Doi, Yoshiharu Murase, Sachiko Hiromoto, Yusuke Tsutsumi. Key Role of Magnetite in Rust Layer of Carbon Steel for Cathodic Reactions and Hydrogen Permeation. Journal of The Electrochemical Society. 173 [9] 091502-091502-11. 2026. Open Access
  9. Aaditya Manjanath, David Casanova, Ryoji Sahara, Chao‐Ping Hsu. Localized Molecular Orbitals for Single Excitation Theories. Journal of Computational Chemistry. 47 [1] e70293-1-e70293-13. 2026. Open Access
2025
  1. Hiroshi Mizuseki, Ryoji Sahara, Kenta Hongo. Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys. Computational Materials Science. 259 114114-114114-5. 2025. Open Access
  2. Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara. Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study. Molecules. 30 [13] 2732-2732-21. 2025. Open Access
  3. S.J. Liang, T. Yoshino, R. Matusmoto, R. Sahara, Y. Toda, S. Matsunaga, G. Miyamoto, Y. Yamabe-Mitarai. Deformation mechanisms of hexagonal close-packed-multi-principal element alloys (HCP-MPEAs) with equiaxed structures. Materials Science and Engineering: A. 929 148143-148143-13. 2025. Open Access
  4. Kai Hiyama, Tomoki Nakajima, Ryoji Sahara, Kyosuke Ueda, Takayuki Narushima. Effect of Ni and Fe content on the plastic deformation behavior of Co–Cr–Fe–Ni–Mo alloys: A combined computational and experimental study. Journal of Alloys and Compounds. 1042 183927-183927-10. 2025. Open Access
  5. Pallavi V Chame, Kyosuke Ueda, Takayuki Narushima, Ryoji Sahara, Prasenjit Ghosh. Water Dissociation on α-Titanium(0001): Insights into the Role of Water Vapor on Early Stages of High-Temperature Oxidation of Titanium. The Journal of Physical Chemistry C. 129 [43] 19402-19409. 2025. Open Access
  6. Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara. Investigating native cyclodextrins as carriers for gefitinib delivery: a DFT analysis. Monatshefte für Chemie - Chemical Monthly. 156 [8-9] 845-855. 2025. Open Access
  7. Yueshen Zhou, Encarnación G. Víllora, Ryoji Sahara, Arkapol Saengdeejing, Kiyoshi Shimamura. Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators. The Journal of Physical Chemistry C. 129 [30] 13830-13838. 2025. Open Access
  8. Aman Shukla, Dhruba B. Khadka, Chunqing Li, Masahiro Rikukawa, Yuko Takeoka, Ryoji Sahara, Masatoshi Yanagida, Yasuhiro Shirai. Defect mitigation via fullerene-based functional additives for enhanced efficiency and stability in tin perovskite solar cells. Journal of Materials Chemistry A. 13 [29] 23487-23498. 2025. Open Access
  9. Dhruba B. Khadka, Yasuhiro Shirai, Ryoji Sahara, Masatoshi Yanagida, Kenjiro Miyano. Ameliorating Defects in Wide Bandgap Tin Perovskite Solar Cells Using Fluorinated Solvent and Hydrazide. Small. 21 [17] 2410048-1-2410048-10. 2025. Open Access
2024
  1. Kaoru Ohno, Ryoji Sahara, Takeshi Nanri, Yoshiyuki Kawazoe. Optical properties of rutile TiO 2 with Zr, Mo, Zn, Cd impurities. Computational Condensed Matter. 41 e00977-e00977-12. 2024. Open Access
  2. Masahiro Negami, Ryoji Sahara. Effect of reactive elements in MCrAlX bond coat for durability improvement of thermal barrier coatings. Corrosion Science. 237 112329-112329-11. 2024. Open Access
  3. Kazushige Ioroi, Ikuo Ohnuma. Thermodynamic assessment of the Cr–Si binary system. Calphad. 85 102690. 2024. Open Access
  4. Aaditya Manjanath, Ryoji Sahara, Yoshiyuki Kawazoe, Kaoru Ohno. Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule. Nanomaterials. 14 [22] 1775-1775-18. 2024. Open Access
  5. Tetsuya Matsunaga, Hiromichi Hongo, Masaaki Tabuchi, Sae Matsunaga, Yoko Yamabe-Mitarai. Creep Lifetime Prediction for Polycrystalline Nickel-Based Superalloys. MATERIALS TRANSACTIONS. 65 [2] 237-241. 2024.
  6. Alireza Valizadeh, Ryoji Sahara. Alloys innovation through machine learning: a statistical literature review. Science and Technology of Advanced Materials: Methods. 4 [1] 2326305. 2024. Open Access
  7. Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda. First-principles thermodynamic modeling for the Al-Nb-Ni ternary system. Science and Technology of Advanced Materials: Methods. 4 [1] 2412968-1-2412968-19. 2024. Open Access
  8. Natarajan Sathiyamoorthy Venkataramanan, Ryoji Sahara. Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis. ACS Omega. 9 [23] 24831-24844. 2024. Open Access
  9. Ikuo Ohnuma, Kwangsik Han, Inho Lee, Takako Yamashita, Ryosuke Kainuma. Thermodynamic Evaluation of the Fe-Zn Binary System with Reference to the Latest Experimental Phase Diagram. Journal of Phase Equilibria and Diffusion. 45 [3] 537-546. 2024. Open Access
  10. Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe. Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis. The Journal of Chemical Physics. 160 [18] 184102-1-184102-18. 2024. Open Access
  11. Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda. Al–Ni–Ti thermodynamic database from first-principles calculations. Calphad. 84 102658. 2024. Open Access
  12. Venkataramanan Natarajan Sathiyamoorthy, Ryoji Sahara. Intermolecular hydrogen bond interactions in water clusters of zwitterionic glycine: DFT, MESP, AIM, RDG, and molecular dynamics analysis. Journal of Molecular Liquids. 396 123932. 2024. Open Access
2023
  1. Masanori Enoki, Satoshi Minamoto, Ikuo Ohnuma, Taichi Abe. Current Status and Future Scope of Phase Diagram Studies. ISIJ International. 63 [3] 407-418. 2023. Open Access
  2. Taichi Abe, Kwangsik Han, Yumi Goto, Ikuo Ohnuma, Toshiyuki Koyama. Stabilization of Equiatomic Solutions Due to High-Entropy Effect. MATERIALS TRANSACTIONS. 64 [4] 877-884. 2023. Open Access
  3. Kaoru Ohno, Riichi Kuwahara, Ryoji Sahara. Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods. ISIJ International. 63 [3] 553-558. 2023.
  4. Hiroshi Mizuseki, Ryoji Sahara. Order–disorder competition in equiatomic 3d–transition–metal quaternary alloys: phase stability and electronic structure. Science and Technology of Advanced Materials: Methods. 3 [1] 2153631. 2023.
  5. 韓 光植, 佐原 亮二, 阿部 太一, 及川 勝成, 大沼 郁雄. Phase equilibria of the Co-Cr-Mn ternary system at 700 ℃. Journal of Alloys and Compounds. 965 171315. 2023.
  6. N. S. Venkataramanan, 佐原 亮二. Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis. Structural Chemistry. 34 [5] 1869-1882. 2023.
  7. Xiaolong Li, ジン ロ, 村上 秀之. Solid solution softening or hardening induced by minor substitutional additions in a Hf20Nb31Ta31Ti18 refractory high entropy alloy. AIP Advances. 13 [8] 2023.
  8. Takashi Ishikawa, Ryoji Sahara, Kaoru Ohno. Electronic structure analysis of light-element-doped anatase TiO 2 using all-electron GW approach. Computational Materials Science. 220 112059. 2023.
  9. Ambigapathy Suvitha, Ryoji Sahara. The structure, stability, thermochemistry, and bonding in SO3-(H2O)n (n = 1–7) clusters: a computational analysis. Structural Chemistry. 34 [1] 225-237. 2023.

書籍

2025
  1. Kaoru Ohno, SAHARA, Ryoji. Analysis of Silicon Steel by Ab Initio and Phase Field Calculation. Handbook of Magnetic Material for Motor Drive Systems. 2025. Open Access
2023
  1. 上杉徳照, 佐原 亮二. 合金設計法と計算科学. チタンの基礎と応用. 2023.

会議録

2025
  1. Dhruba B. Khadka, Masatoshi Yanagida, Roji Sahara, Yasuhiro Shirai. Surface Passivation of Sn-Based Wide Band Gap Perovskite Solar Cells Using Functional Molecules. 2025 IEEE 53rd Photovoltaic Specialists Conference (PVSC). 0680-0682. 2025. Open Access
2024
  1. SAHARA, Ryoji, バッタチャリャ ソメッシュ クマール, Kanika Kohli, Prasenjit Ghosh, Kyosuke Ueda, Takayuki Narushima. Theoretical investigation of oxidation mechanism in Ti and its alloys. Proceedings of the 15th World Conference on Titanium. N/A 91-93. 2024. Open Access

口頭発表

2026
  1. K. Hiyama, T. Wada, SAHARA, Ryoji, K. Ueda, T. Narushima. Carbon and nitrogen co-doped Co–Cr–W–Ni alloys with excellent strength–ductility balance for biomedical applications. The 12th Pacific Rim International Conference on Advanced Materials and Processing (PRICM12). 2026.
  2. Ren Kato, Kai Hiyama, SAHARA, Ryoji, Kyosuke Ueda, Takayuki Narushima. EFFECT OF CARBON AND MOLYBDENUM ON HOT WORKABILITY AND MECHANICAL PROPERTIES OF BIOMEDICAL Co–Cr–Fe–Ni–Mo–C ALLOYS. Biomaterials International 2026. 2026.
  3. SAHARA, Ryoji, SAENGDEEJING, Arkapol, MANJANATH, Aaditya, DAHULE, Rohit Sanjay, Kyosuke Ueda, Takayuki Narushima, Yoko Yamabe-Mitarai, Kaoru Ohno, Yoshiyuki Kawazoe. Theoretical design of structural materials. The 44th Samahang Pisika ng Pilipinas (SPP) Physics Conference and Annual Meeting. 2026. 招待講演
  4. 佐原 亮二. ノンパラメータマルチスケール計算による構造・機能材料設計. 2025年度東北大学金属材料研究所 計算材料学センター国際共同利用・共同研究拠点公募課題成果報告会. 2026. 招待講演
  5. NAKATANI, Tomoya, DAHULE, Rohit Sanjay, SUWANNAHARN, Nattamon, SASAKI, Taisuke, SAHARA, Ryoji. CoSn Pseudo-one-dimensional Conductor: Potential and Challenges for Interconnect Applications. International Interconnect Technology Conference (IITC 2026). 2026.
  6. DAHULE, Rohit Sanjay, Aditya Gollapalli, Abhishek K. Singh, SAENGDEEJING, Arkapol, CHIKYO, Toyohiro, SAHARA, Ryoji, Kaoru Ohno. First-Principles Phase-Field Prediction of the Ni-Al Alloy Microstructures at Room Temperature. APS Global Physics Summit 2026. 2026.
  7. 中谷 友也, スワンナハーン ナッタモン, ダフーレ ロヒット サンジヤイ, 佐々木 泰祐, 佐原 亮二. 微細配線応用をめざしたCoSnカゴメ金属単結晶薄膜. 2026年 第73回 応用物理学会 春季学術講演会. 2026. 招待講演
  8. SAENGDEEJING, Arkapol, KINO Hiori, KAWAZOE Yoshiyuku, HIGASHINO Kazuyuki, SAHARA, Ryoji. CALPHAD-type Thermodynamic Database from Machine Learning Potential. TMS 2026 155th Annual Meeting & Exhibition. 2026.
  9. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Revisiting the ring-opening mechanisms of oxirane using time-dependent GW molecular dynamics. American Physical Society Global Physics Summit. 2026.
  10. 佐原 亮二. 実験パラメータに依存しない階層計算技術による構造材料設計. 日本鉄鋼協会 2026年春季 第191回講演大会　. 2026. 招待講演
  11. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics: A new possible paradigm for accurately traversing the excited-state dynamical landscape. IIT Hyderabad Materials Science & Metallurgical Engineering Departmental Seminar. 2026. 招待講演
  12. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KINO Hiori, CHIKYO, Toyohiro. Thermodynamic Database Development using Machine Learning Data. Materials Science and Metallurgical Engineering Special Seminar. 2026. 招待講演
  13. SAHARA, Ryoji, SAENGDEEJING, Arkapol, MANJANATH, Aaditya, DAHULE, Rohit Sanjay. A multi-scale modelling without empirical parameter to design structural materials. Materials Science and Metallurgical Engineering Special Seminar. 2026. 招待講演
  14. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics: A new possible paradigm for accurately traversing the excited-state dynamical landscape. Asian Consortium on Computational Materials Science 4th International Conference on Materials Genome (ACCMS-ICMG-IV). 2026. 招待講演
  15. SAHARA, Ryoji, Prasenjit Ghosh, Kyosuke Ueda, Takayuki Narushima, Yoko Yamabe-Mitarai. Design of high temperature alloys by first-principles calculation and experiment. 4th International Conference on Materials Genome (ICMG-IV). 2026. 招待講演
  16. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KINO Hiori, CHIKYO, Toyohiro. Thermodynamic Database Development using Machine Learning Data. 4th International Conference on Materials Genome (ICMG-IV). 2026. 招待講演
  17. 檜山 快, 佐原 亮二, 上田 恭介, 成島 尚之. 生体用Co-Cr-W-Ni合金の安定性と積層欠陥エネルギー：軽元素の影響に関する計算材料学的検討. 2025年度日本バイオマテリアル学会東北ブロック交流会. 2026.
  18. MANJANATH, Aaditya, SAHARA, Ryoji, 大野 かおる, KAWAZOE Yoshiyuki. Time-Dependent GW (TDGW) Molecular Dynamics: A New Possible Paradigm for Accurately Traversing The Excited-State Dynamical Landscape. 15th SmoleQ Greeting Seminar. 2026. 招待講演
2025
  1. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics: A New Possible Paradigm for Accurately Traversing The Excited-State Dynamical Landscape. The University of Tokyo ISSP Theory Seminar. 2025. 招待講演
  2. MANJANATH, Aaditya, SAHARA, Ryoji, 大野 かおる, KAWAZOE Yoshiyuki. Time-Dependent GW Molecular Dynamics: A New Possible Paradigm for Accurately Traversing The Excited-State Dynamical Landscape. Materials Development Cafe #6 (材料開発カフェ#6). 2025. 招待講演
  3. MANJANATH, Aaditya, SAHARA, Ryoji, 大野 かおる, KAWAZOE Yoshiyuki. Time-Dependent GW Molecular Dynamics: A New Possible Paradigm for Accurately Traversing The Excited-State Dynamical Landscape. ASIAN-26 (The 26th Asian Workshop on First-Principles Electronic Structure Calculations). 2025.
  4. KAWAZOE Yoshiyuki, 大野 かおる, Mizuseki Hiroshi, 佐原 亮二, マンジャナス アーディチャ, Vannajan Sanghiran Lee. TOMBO-TDGW法による電子励起状態経由DNA内原子組み替え過程追跡. 第12回「富岳」を中核とする HPCI システム利用研究課題 成果報告会. 2025.
  5. 関根 佑樹, 佐原 亮二, 御手洗 容子. Ti64合金における鉄・酸素の混入による高温力学特性への影響. 第5回日本チタン学会 講演大会. 2025.
  6. NAKATANI, Tomoya, SUWANNAHARN, Nattamon, DAHULE, Rohit Sanjay, SASAKI, Taisuke, SAHARA, Ryoji. Demonstration of Anisotropic Resistivity in CoSn Kagome Metal Thin Films. Advanced Metallization Conference 2025 (ADMETA 2025) . 2025.
  7. 水関博志, 佐原 亮二, 本郷研太. 第一原理マテリアルズ・インフォマティクスの進展とハイエントロピー合金への展開. 日本金属学会 2025年秋期 (第177回) 講演大会. 2025. 招待講演
  8. 坂井勇介, 梁少基, 佐原 亮二, 御手洗容子. Co-Re-Ru系HCPハイエントロピー合金の変形挙動と変形機構の解明. 日本金属学会 2025年秋期 (第177回) 講演大会. 2025.
  9. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KINO, Hiori, CHIKYO, Toyohiro. Accelerated Development of Thermodynamic Database using Machine Learning Potential. JIMM 2025 Autumn Annual Meeting (日本金属学会 2025年秋期 第177回講演大会). 2025.
  10. 関根佑樹, 吉野哲生, 佐原 亮二, 御手洗容子. TiZr-Multi Principal Element 合金の組織と力学特性に対する添加元素の効果. 日本金属学会 2025年秋期 (第177回) 講演大会. 2025.
  11. 和田知己, 檜山快, 佐原 亮二, 上田恭介, 成島尚之. 生体用Co-Cr-W-Ni合金の機械的特性および積層欠陥エネルギーに及ぼす炭素・窒素添加の影響. 日本金属学会2025年秋期(第177回)講演大会. 2025.
  12. SAHARA, Ryoji, DAHULE, Rohit Sanjay, Thi Nu Pham, Swastibrata Bhattacharyya, Riichi Kuwahara, Kaoru Ohno. First-principles phase field method of microstructures in high-temperature alloys. E-MRS 2025 Fall Meeting (European Materials Research Society). 2025. 招待講演 Open Access
  13. KHADKA, Dhruba Bahadur, シュクラ アマン, Chunqing Li, Masahiro Rikukawa, Yuko Takeoka, SAHARA, Ryoji, YANAGIDA, Masatoshi, SHIRAI, Yasuhiro. Effect of Fullerene-Based Functional Derivatives in Sn-Perovskite Solar Cells. 86th JSAP AUTUMN Meeting (第86回応用物理学会秋季学術講演会). 2025.
  14. SAENGDEEJING, Arkapol, SAHARA, Ryoji, Kawazoe Yoshiyuki, Higashino Kazuyuki, KINO, Hiori, CHIKYO, Toyohiro. CALPHAD-type Thermodynamic Database from Machine Learning Potential. The 4th International Symposium for Materials R&D Data. 2025. 招待講演
  15. KHADKA, Dhruba Bahadur, YANAGIDA, Masatoshi, SAHARA, Ryoji, SHIRAI, Yasuhiro. Surface Passivation of Sn-Based Wide Band Gap Perovskite Solar Cells Using Functional Molecules. 53rd IEEE Photovoltaic Specialists Conference (PVSC 53). 2025. Open Access
  16. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KAWAZOE Yoshiyuki, HIGASHINO Kazuyuki, KINO, Hiori, CHIKYO, Toyohiro. Thermodynamic Database Comparision between First-principles Calculations and Neural Network Potential. The 11th General Conference of the Asian Consortium on Computational Materials Science (ACCMS-11). 2025. 招待講演
  17. SAHARA, Ryoji, Takashi Ishikawa, Kaoru Ohno, Kyosuke Ueda, Takayuki Narushima. All-electron GW calculation of the electronic structure in light-element-doped TiO2. The 11th General Conference of the Asian Consortium on Computational Materials Science (ACCMS-11). 2025. 招待講演 Open Access
  18. MANJANATH, Aaditya, ZAKARIA Muhammad, LEE Vannajan, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics – a new possible paradigm for an accurate description of dynamics of photochemical reactions. The 11th General Conference of the Asian Consortium on Computational Materials Science (ACCMS-11). 2025. 招待講演
  19. SAHARA, Ryoji. INTRODUCTION OF TOMBO: All-electron GW approach for light-element-doped TiO2. TOMBO Workshop. 2025. 招待講演
  20. MANJANATH, Aaditya. Non-adiabatic excited-state time-dependent GW molecular dynamics satisfying extended Koopmans' theorem. The 11th General Conference of the Asian Consortium on Computational Materials Science TOMBO Workshop. 2025. 招待講演
  21. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KINO, Hiori, CHIKYO, Toyohiro. Pt-Rh Thermodynamic Database using Neural Network Potential. 52nd International Conference on Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD 2025). 2025.
  22. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Non-adiabatic excited-state time-dependent GW molecular dynamics satisfying extended Koopmans' theorem. Material Science: Modeling & Design in Action. 2025.
  23. SAENGDEEJING, Arkapol, SAHARA, Ryoji, KINO, Hiori, CHIKYO, Toyohiro. Thermodynamic Modeling based on Neural Network Potential. Material Science: Modeling & Design in Action. 2025.
  24. SAHARA, Ryoji, Takashi Ishikawa, Kaoru Ohno, Kyosuke Ueda, Takayuki Narushima. Electronic structure in light-element-doped TiO2 by all-electron GW calculation using TOMBO code. AAPALI PSI-K 2025, International Conference on Density Functional Theory and Applications. 2025. 招待講演
  25. MANJANATH, Aaditya. Non-adiabatic excited-state time-dependent GW molecular dynamics satisfying extended Koopmans' theorem. DDCoMS-PCoMS-RISME Computational Materials Science Seminar Series 2024 “TOMBO Seminar: Introduction, Examples, and Hands-On 2025 March. 2025. 招待講演
  26. SAHARA, Ryoji. All electron GW approach for light element doped anatase TiO2. TOMBO Seminar: Introduction, Examples, and Hands-On 2025 March. 2025. 招待講演 Open Access
  27. MANJANATH, Aaditya, SAHARA, Ryoji, KAWAZOE Yoshiyuki, OHNO Kaoru. Time-dependent GW (TDGW) molecular dynamics simulation of nickel-atom aided photolysis of methane. APS Global Physics Summit. 2025.
  28. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics – a new possible paradigm for an accurate description of dynamics of chemical reactions. IIT Hyderabad Materials Science & Metallurgical Engineering Departmental Seminar. 2025. 招待講演
2024
  1. SAHARA, Ryoji, MANJANATH, Aaditya, Kaoru Ohno, Yoshiyuki Kawazoe. Non-adiabatic Excited-state Time-dependent GW Molecular Dynamics (TDGW) Simulation for Photolysis of Methane. UM Global Academic Symposium 2024. 2024. 招待講演
  2. 松本 遼, 吉野 哲生, 淺田 祐実, 沈 佑年, 佐原 亮二, 松永 紗英, 御手洗 容子. TiHfNiPdの相変態におけるハイエントロピー化の影響. 第4回日本チタン学会講演大会. 2024.
  3. 成島尚之, 上田恭介, 古泉隆佑, Sunyong Shim, 佐原 亮二, 小笠原康悦. チタンの熱酸化を利用した抗菌・抗ウイルス化表面創製. 第4 回日本チタン学会 講演大会. 2024.
  4. SAHARA, Ryoji. A multiscale simulation without empirical parameter for designing structural materials. 15th ISAJ (Indian Scientists Association in Japan) Annual Symposium. 2024. 招待講演
  5. SAENGDEEJING, Arkapol, SAHARA, Ryoji, TODA, Yoshiaki. First-principles thermodynamic modeling for the Ni-Al-X ternary systems (X=Ti, Nb). The 2nd International Workshop of NIMS-TU Delft MOU. 2024.
  6. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics for an accurate mechanistic description of the dynamics of chemical reactions. The 10th International Symposium on Surface Science. 2024.
  7. 松本遼, 吉野哲生, 淺田祐実, 沈佑年, 佐原 亮二, 松永紗英, 御手洗容子. TiHfNiPdの相変態におけるハイエントロピー化の影響. 日本金属学会2024年秋期第175回講演大会. 2024.
  8. 水関博志, 佐原 亮二, 本郷研太. 等モル比ハイエントロピー合金の規則-不規則共存相のハイスループット第一原理計算. 日本金属学会2024年秋期(第175回)講演大会. 2024.
  9. MANJANATH, Aaditya. An atomic level deep dive of chemical reactions. Introduction to Scientific Research. 2024. 招待講演
  10. SAENGDEEJING, Arkapol. CALPHAD Thermodynamic Database from First-principles Calculations. Contribution of computational materials science to the development of new materials. 2024. 招待講演
  11. SAHARA, Ryoji, T. N. Pham, Saswata Bhattacharyya, 桑原理一, 大野 かおる. Microstructure prediction of high temperature alloys by a first-principles phase field method. CIMTEC2024 (Global Conference on Materials in an Explosively Growing Informatics World). 2024. 招待講演
  12. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Non-adiabatic excited-state time-dependent GW molecular dynamics for an accurate description of chemical reactions. 39th Symposium on Chemical Kinetics and Dynamics　第39回化学反応討論会. 2024.
  13. OHNUMA, Ikuo, MORONAGA, Taku, HARA, Toru, OHMURA, Takahito, 江上 真理子, 難波 茂信, 村田 祐也, 林 和志. Extended calculation model of grain boundary segregation and its application to segregation engineering. 51st International Conference on Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD 2024). 2024.
  14. SAENGDEEJING, Arkapol, SAHARA, Ryoji, TODA, Yoshiaki, Yoshiyuki Kawazoe, Kazuyuki Higashino. Thermodynamic Database Modeling from First-principles Calculations. ナノ学会第22回大会. 2024.
  15. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Non-adiabatic excited-state time-dependent GW molecular dynamics for an accurate description of chemical reactions. Nano Conference 2024（ナノ学会　第22回大会）. 2024.
  16. 佐原 亮二, T. N. Pham, S. Bhattacharyya, 桑原理一. 第一原理フェーズフィールド法による 微細組織予測. 日本金属学会九州支部　日本鉄鋼協会九州支部 ２０２４年度春季講演会. 2024. 招待講演
  17. SAENGDEEJING, Arkapol, SAHARA, Ryoji, Kawazoe Yoshiyuki, Higashino Kazuyuki. Thermodynamic and Mechanical Properties of fcc-PtRh Alloys from First-principles Calculations. JIM Spring Meeting 2024. 2024.
  18. 檜山快, 植木洸輔, 佐原 亮二, 上田恭介, 成島尚之. 生体用Co-Cr-Fe-Ni-Mo系合金における加工硬化挙動の実験的・計算材料学的検討. 日本金属学会2024年春期第174回講演大会. 2024.
  19. 根上将大, 吉野哲生, 佐原 亮二, 御手洗容子. 遮熱コーティングの耐はく離性向上に対する活性元素添加効果の第一原理計算による検討. 日本金属学会2024年春期第174回講演大会. 2024.
  20. SAHARA, Ryoji. First principles study of electronic structures and stability in structural materials. Seminar at Indian Institute of Science Education and Research (IISER) Pune. 2024. 招待講演
  21. MANJANATH, Aaditya, FAJICULAY Erickson, SAHARA, Ryoji. Memory-efficient incremental kernel ridge regression with data chunking. American Physical Society March Meeting. 2024.
  22. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time-dependent GW molecular dynamics for an accurate mechanistic description of the dynamics of chemical reactions. American Physical Society March Meeting. 2024.
  23. SAHARA, Ryoji. All-electron GW approach for light-element-doped anatase TiO2 using TOMBO. Asian Consortium on Computational Materials Science (ACCMS)-Global Research Center Webinar #24. 2024. 招待講演
2023
  1. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Probing chemical reaction dynamics through excited-state time-dependent GW simulations. NIMS Award Symposium 2023. 2023.
  2. 韓 光植, OHNUMA, Ikuo, イ インホ, NIITSU, Kodai, SAHARA, Ryoji, 貝沼 亮介. Formation behavior of Γ phase in the early stage of solid/liquid interfacial reaction between Fe and molten Zn at 450 °C. GALVATECH 2023. 2023.
  3. 阿部 太一, 有沢 俊一, 江村 聡, 大出 真知子, 大沼 郁雄, 小野 嘉則, 小森 和範, 戸田 佳明. 「やってみよう！NIMSの材料実験」の作り方. 日本金属学会2023年（第173回）秋期講演大会. 2023. 招待講演
  4. 松本遼, 吉野哲生, 沈佑年, 佐原 亮二, 村上 秀之, 松永紗英, 御手洗容子. TiHfPdNiハイエントロピー高温形状記憶合金の相変態と形状回復特性. 日本金属学会 2023年秋期(第173回) 講演大会. 2023.
  5. SAENGDEEJING, Arkapol, SAHARA, Ryoji, TODA, Yoshiaki. Thermodynamic Database of the Al-Nb-Ni Ternary System from First-principles Calculations. JIM Autumn Meeting 2023. 2023.
  6. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Probing chemical reaction dynamics through excited-state time-dependent GW simulations. 5th Congress of the Theory and Applications of Computational Chemistry (TACC2023). 2023.
  7. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Time Dependent GW Simulation of Chemical Reactions. 11th International Conference on Materials for Advanced Technologies (ICMAT2023). 2023.
  8. SAENGDEEJING, Arkapol, SAHARA, Ryoji, TODA, Yoshiaki. First-principles Thermodynamic Database for the Al-Ni-Ti. CALPHAD 2023. 2023.
  9. SAHARA, Ryoji, バッタチャリャ ソメッシュ クマール, Kanika Kohli. Theoretical investigation of oxidation mechanism in Ti and its alloys. World Titanium Conference 2023. 2023.
  10. 佐原 亮二, 石川 立, 大野 かおる, 上田恭介, 成島 尚之. 全電子GW計算による軽元素添加TiO2の電子状態計算. ナノ学会第21回大会. 2023.
  11. MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Probing chemical reaction dynamics through excited-state time-dependent GW simulations. ナノ学会第21回大会. 2023.
  12. 御手洗 容子, 石田 雄士, 戸田 佳明, 西川 嗣彬. Ti合金の疲労挙動に及ぼすβ/α強度比の影響. 日本鉄鋼協会2023年春季（第185回）講演大会シンポジウム. 2023.
  13. SAENGDEEJING, Arkapol, SAHARA, Ryoji, TODA, Yoshiaki. Thermodynamic Database of the Al-Ni-Ti Ternary System from First-principles Calculations. 2023 Spring Meeting of JIMM. 2023.
  14. 韓 光植, 大沼 郁雄, 阿部 太一. 700℃におけるCo-Cr-Mn３元系状態図の実験的決定. 日本金属学会2023年春期(第172回)講演大会. 2023.
  15. 佐原 亮二, K.Kohli, バッタチャリャ ソメッシュ クマール. 計算材料科学によるチタン表面酸化に及ぼす合金元素の影響評価. 日本金属学会2023年春期(第172回)講演大会. 2023.
  16. ABE, Taichi, 韓 光植, OHNUMA, Ikuo, 後藤 雄美, 小山敏幸. Phase equilibria in High-entropy alloys. HEA International workshop. 2023.

その他の文献

2026
  1. 鈴木 昂生, 榎木 勝徳, 大沼 郁雄, 大谷 博司. 第一原理計算に基づくCu-Ti二元系理論状態図の計算. 銅と銅合金. 65 [1] 313-318. 2026. Open Access
  2. 大沼 郁雄, 鈴木 昂生, 榎木 勝徳, 大谷 博司. Cu-Ti二元系の計算状態図と連続・不連続析出の熱力学的検討. 銅と銅合金. 65 75-80. 2026. Open Access
  3. 佐原 亮二. 実験パラメータに依存しない階層計算技術による構造材料設計. ふぇらむ. 31 42-48. 2026. Open Access
2025
  1. 佐原 亮二, 上田恭介, 成島尚之. 第一原理計算と機械学習によるチタン表面酸化メカニズム解明. Journal of the Japan Institute of Titanium / 日本チタン学会誌. 3 [1] 19-24. 2025.
  2. 上田恭介, 成島尚之, 佐原 亮二. 生体用セラミックスを用いたチタンの抗菌機能化表面処理. バイオマテリアル. 43 [2] 128-133. 2025. Open Access
  3. 東野和幸, 佐原 亮二, センディージン アカポール, 中村秀一, 原田修, 鈴木芳雄, 高間茂樹. 極超音速飛行における可変機構の耐熱性・気密性向上に 関する研究　特にスタティックシールについて. 第69回宇宙科学技術連合講演会 講演集. 2025 1K06-1-1K06-6. 2025. Open Access
2024
  1. MANJANATH, Aaditya. An atomistic deep dive into chemical reactions. Indian Scientists' Association in Japan Newsletter. 9 [2] 4-6. 2024.
  2. SAHARA, Ryoji. All-Electron GW Approach for Light-Element-Doped Anatase TiO2. IMR KINKEN Research Highlights. 2024 45-45. 2024. Open Access