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2018年度の成果報告(1/2)

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成果の種類 タイトル 著者情報 会議・研究会・掲載誌名称・開催日・開催地等
論文等 Empirical interatomic potential approach to the stability of graphitic structure in BAlN and BGaN alloys Yuya Hasegawa, Toru Akiyama, Abdul Muizz Pradipto, Kohji Nakamura, Tomonori Ito Journal of Crystal Growth 504, 13-16 (2018).
論文等 Absolute surface energies of semipolar planes of AlN during metalorganic vapor phase epitaxy growth Yuki Seta, Toru Akiyama, Abdul Muizz Pradipto, Kohji Nakamura,Tomonori Ito Journal of Crystal Growth 510, 7-12 (2019)
論文等 An ab initio approach to polarity inversion of AlN and GaN films on AlN(000-1) substrate with Al overlayers: an insight from interface energies Motoshi Uchino, Toru Akiyama, Kohji Nakamura and Tomonori Ito Japanese Journal of Applied Physics 57, 098001 (2018)
論文等 Structures and Polarity of III-Nitrides: Phase Diagram Calculations Using Absolute Surface and Interface Energies T. Akiyama, H. Nakane, M. Uchino, K. Nakamura, and T. Ito Physica Status Solidi 255, 1700329 (2018)
論文等 Systematic Theoretical Investigations for Crystal Structure Deformation in Group-III Nitrides: A First-Principles Study Y. Tsuboi, T. Akiyama, K. Nakamura, and T. Ito Physica Status Solidi 466, 1700446 (2018)
論文等 Theoretical Investigations for Strain Relaxation and Growth Mode of InAs Thin Layers on GaAs(110) T. Ito, T. Akiyama, K. Nakamura Physica Status Solidi B 255, 1700241
論文等 Molecular dynamics study on glass and molten state of AgI-AgPO3 Shigeki Matsunaga The European Physical Journal Web of Conferences 151 03005-1-03005-8 2017
論文等 Molecular Dynamics Study on Carbon Dioxide Absorbed Potassium Glycinate Aqueous Solution Shigeki Matsunaga Journal of Solution Chemistry 46(12) 2268-2280 2017
論文等 Structure and transport properties of AgI-AgCl-CsCl glasses: molecular dynamics study Shigeki Matsunaga IONICS 24(5) 1371-1376 2018
論文等 Construction of a lunar dynamo evolution model consistent with thermal history calculations Fumi Hyodo, Futoshi Takahashi, Satoshi Kaneshima, Hisayoshi Shimizu, Hideo Tsunakawa 日本地球惑星科学連合2018年大会 2018年5月23(木) 千葉県・幕張メッセ
論文等 A preliminary study on a lunar magnetic field evolution using dynamo modeling consistent with a thermal history Fumi Hyodo, Futoshi Takahashi, Hisayoshi Shimizu, Hideo Tsunakawa 地球電磁気・地球惑星圏学会 第144回総会及び講演会(2018年 秋学会) 11月25日(日) 名古屋大学東山キャンパス
論文等 Cupric-superoxide complex that induces catalytic aldol reaction type C–C bond formation reaction Tsukasa Abe, Yuta Hori, Yoshihito Shiota, Takehiro Ohta, Yuma Morimoto, Hideki Sugimoto, Takashi Ogura, Kazunari Yoshizawa and Shinobu Itoh
論文等 Dispersion Interaction and Crystal Packing Realize an Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives Yusuke Kuroda, Masato Kobayashi, and Tetsuya Taketsugu Chem. Lett. 48, 137-139 (2019)
論文等 Lithiation Products of Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu J. Phys. Chem. C 122, 11096-11108 (2018).
論文等 A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic shift of p-Coumaric Acid and Retinal Schiff Base K. Yanai, K. Ishimura, A. Nakayama, and J. Hasegawa J. Chem. Theory Comput. 14, 3643-3655 (2018).
論文等 Highly Efficient Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes with Fully Solution-Processed Organic Multilayered Architecture: Impact of Terminal Substitution on Carbazole-Benzophenone Dendrimer and Interfacial Engineering K. Matsuoka, K. Albrecht, A. Nakayama, K. Yamamoto, and K. Fujita ACS Appl. Mater. Interfaces 10, 33343-33352 (2018).
論文等 Constraint Structure Optimization to a Specific Minimum Using Ionization Energy I. Harada, A. Nakayama, and J. Hasegawa J. Comput. Chem. 40, 507-514 (2019).
論文等 Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, and T. Taketsugu J. Electrochem. Soc. 166, A5362-A5368 (2019).
論文等 Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States N. Nakatani, A. Nakayama, and J. Hasegawa "Frontiers of Quantum Chemistry", edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, and Y. Ozaki (Springer Singapore, 2018), pp 289-313.
論文等 第一原理シミュレーションによる固体触媒反応解析 中山哲 日本セラミックス協会第52回基礎科学部会セミナー「セラミックスと計算科学」,2018年6月1-2日,かんぽの宿小樽,北海道小樽市.(依頼講演)
論文等 Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations A. Nakayama PERCH-CIC Congress X: 2018 International Congress for Innovation in Chemistry, Jomtien Palm Beach Hotel & Resort, Pattaya, Chonburi, Thailand, Jul. 4-7, 2018. (Invited Talk)
論文等 Catalytic reactions at the liquid/metal-oxide interface: first-principle molecular dynamics simulation A. Nakayama The 8th IUPAC International Conference on Green Chemistry, Shangri-La Hotel, Bangkok, Thailand, Sep. 9-14, 2018. (Invited Talk)
論文等 Charge-state analysis of small barium-oxide clusters by X-ray absorption spectroscopy T. Hayakawa, M. Arakawa, K. Ando, Y. Kiyomura, T. Kawano, and A. Terasaki J. Phys.: Condens. Matter
論文等 The role of electronegativity on the extent of nitridation of group 5 metals as revealed by reactions of tantalum cluster cations with ammonia molecules M. Arakawa, K. Ando, S. Fujimoto, S. Mishra, G. Naresh Patwari, and A. Terasaki Phys. Chem. Chem. Phys. 20, 13974 (2018)
論文等 Automated Search of Minimum Free‐Energy Path by Umbrella Integration Yuki Mitsuta, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura Journal of Computational Chemistry 2018, 39, 1913–1921
論文等 Density Functional Theory Calculations of Oxygen-Vacancy Formation and Subsequent Molecule Adsorptions on Oxide Surfaces 日沼 洋陽 他 Journal of Physical Chemistry C 10.1021/acs.jpcc.8b11279
論文等 Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study 日沼 洋陽 他 Phys. Rev. Materials 2, 124603
論文等 3次元辺要素有限要素法による磁場解析に対する基礎的研究 鋤柄 あかね,倉橋 貴彦 日本機械学会北陸信越支部 第55期総会・講演会講演論文集
論文等 アンサンブルカルマンフィルタFEMによる 浅水域の流れ場推定解析 齋藤 浄,倉橋 貴彦 日本機械学会北陸信越支部 第55期総会・講演会講演論文集
論文等 Cavity position and size identification using the observed sound pressure in hammering test based on the adjoint variable and the finite element methods Takahiko Kurahashi, Eiki Matsuoka, Youichi Hirose, Yuki Murakami, Shigehiro Toyama, Fujio Ikeda, Tetsuro Iyama and Ikuo Ihara ECCM-ECFD 2018
論文等 Shallow water flow estimation analysis using the ensemble Kalman filter FEM Kiyora Saito and Takahiko Kurahashi ECCM-ECFD 2018
論文等 数値シミュレーションの基礎 (時間進展問題に対する解析の留意点について) 倉橋 貴彦 日本加速器学会
論文等 トポロジー最適化理論に基づく剛性最大化構造に対する数値的・実験的検証 吉原 健太,倉橋 貴彦,小林 正成 日本応用数理学会年会2018
論文等 打音検査の高精度化に対する随伴変数法の適用 倉橋 貴彦,松岡 瑛喜,廣瀬 陽一,村上 祐貴,外山 茂浩,池田 富士雄,井山 徹郎,井原 郁夫 日本機械学会 2018年度年次大会
論文等 有限要素法を用いた磁場解析による数値実験 鋤柄 あかね,倉橋 貴彦 日本機械学会 2018年度年次大会
論文等 変位情報を用いた異材接合体の特異点周りにおける 特異性オーダの同定解析 倉橋 貴彦,山際 健吾 日本機械学会第31回計算力学講演会
論文等 変位情報を用いた異材接合モデルの特異点周りにおける特異性オーダの同定法の提案および検証 倉橋 貴彦,山際 健吾 材料, Vol.67,No.8 pp.781-788, 2018.
論文等 Investigation of the numerical accuracy of shallow water flow estimation based on the ensemble Kalman filter using the SUPG FEM, T.Kurahashi and K.Saito, International Journal of Computational Fluid Dynamics, Vol.32, pp.146-157, 2018.
論文等 打音検査による欠陥定量的評価の高精度化に対する随伴変数法の適用 松岡 瑛喜,廣瀬 陽一,倉橋 貴彦,村上 祐貴,外山 茂浩,池田 富士雄,井山 徹郎,井原 郁夫 材料, Vol.67,No.9 pp.869-876, 2018.
論文等 Numerical and practical experiments for maximally stiff structure based on the topology optimization theory and the FEM K.Yoshihara, T.Kurahashi and M.Kobayashi JSIAM Letters, Vol.10, pp.73-76, 2018.
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