論文

• Árni Björn Höskuldsson, Thang Dang, Yasufumi Sakai, Atsushi Ishikawa, Egill Skúlason. High-throughput computational screening of doped transition metal oxides as catalysts for nitrogen reduction, Cell Reports Physical Science, Vol. 4, No. 10, pp. 101595, Oct. 2023.  公式リンク  
  
• Xiushang Xu, Kewei Sun, Atsushi Ishikawa, Akimitsu Narita, Shigeki Kawai. Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons (Angew. Chem. Int. Ed. 24/2023), Angewandte Chemie International Edition, June 2023.  公式リンク  
  
• Xiushang Xu, Kewei Sun, Atsushi Ishikawa, Akimitsu Narita, Shigeki Kawai. Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons, Angewandte Chemie, June 2023.  公式リンク  
  
• Xiushang Xu, Kewei Sun, Atsushi Ishikawa, Akimitsu Narita, Shigeki Kawai. Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons, Angewandte Chemie International Edition, June 2023.  公式リンク  
  
• Xiushang Xu, Kewei Sun, Atsushi Ishikawa, Akimitsu Narita, Shigeki Kawai. Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons, Angewandte Chemie, Apr. 2023.  公式リンク  
  
• Hiromasa Sato, Atsushi Ishikawa, Hikaru Saito, Taisuke Higashi, Kotaro Takeyasu, Toshiki Sugimoto. Critical impacts of interfacial water on C–H activation in photocatalytic methane conversion, Communications Chemistry, Jan. 2023.  公式リンク  
  
• Hiromasa Sato, Atsushi Ishikawa, Hikaru Saito, Taisuke Higashi, Kotaro Takeyasu, Toshiki Sugimoto. Critical impacts of interfacial water on C–H activation in photocatalytic methane conversion, Communications Chemistry, Jan. 2023.  公式リンク  
  
• Yasufumi Sakai, Thang Dang, Shigeki Fukuta, Koichi Shirahata, Atsushi Ishikawa, Atsuki Inoue, Hiroshi Kawaguchi, Árni Björn Höskuldsson, Egill Skúlason. Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural Networks, Procedia Computer Science, 2023.  公式リンク  
  
• Aoi Matsuda, Kazuhiko Obara, Atsushi Ishikawa, Meng-Hsuan Tsai, Chia-Hsin Wang, Yu-Chuan Lin, Michikazu Hara, Keigo Kamata. Bismuth phosphate nanoparticle catalyst for direct oxidation of methane into formaldehyde, Catalysis Science & Technology, 2023.  公式リンク  
  
• Sato, Hiromasa, Ishikawa, Atsushi, Saito, Hikaru, Higashi, Taisuke, Takeyasu, Kotaro, Sugimoto, Toshiki, Atsushi Ishikawa. Critical impacts of interfacial water on C-H activation in photocatalytic methane conversion, Communications Chemistry, 2023.  公式リンク  
  
• Atsushi Ishikawa. Data integration for multiple alkali metals in predicting coordination energies based on Bayesian inference, Science and Technology of Advanced Materials: Methods, Vol. 2, No. 1, pp. 355-364, Dec. 2022.  公式リンク  
  
• Atsushi Ishikawa. Data integration for multiple alkali metals in predicting coordination energies based on Bayesian inference, Science and Technology of Advanced Materials: Methods, Vol. 2, No. 1, pp. 355-364, Dec. 2022.  公式リンク  
  
• Yuuki Sugawara, Keigo Kamata, Satomi Ueno, Atsushi Ishikawa, Eri Hayashi, Mitsuru Itoh, Yosuke Hamasaki, Yoshitaka Tateyama, Takeo Yamaguchi. Crystal Structure-Controlled Electrocatalysis on Iron-Based Oxides Toward Oxygen Evolution in Alkaline Media: Trend and Mechanism, ECS Meeting Abstracts, Oct. 2022.  公式リンク  
  
• Atsushi Ishikawa, Fumiya Murase, Yoshitaka Tateyama, Junichiro Otomo. Favorable Role of the Metal–Support Perimeter Region in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3, ACS Omega, Aug. 2022.  公式リンク  
  
• Atsushi Ishikawa, Fumiya Murase, Yoshitaka Tateyama, Junichiro Otomo. Favorable Role of the Metal–Support Perimeter Region in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3, ACS Omega, Aug. 2022.  公式リンク  
  
• Atsushi Ishikawa. Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics, Scientific Reports, Vol. 12, No. 1, July 2022.  公式リンク  
  
• Atsushi Ishikawa. Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics, Scientific Reports, Vol. 12, No. 1, July 2022.  公式リンク  
  
• Atsushi Ishikawa, Fumiya Murase, Yoshitaka Tateyama, Junichiro Otomo. Favorable Role of Metal–Support Interaction in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3, ACS Omega, Vol. 7, Issue 30, pp. 26107–26115, July 2022.
• Shigeki Kawai, Atsushi Ishikawa, Shin‐ichiro Ishida, Takuya Yamakado, Yujing Ma, Kewei Sun, Yoshitaka Tateyama, Rémy Pawlak, Ernst Meyer, Shohei Saito, Atsuhiro Osuka. On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling, Angewandte Chemie, Jan. 2022.  公式リンク  
  
• Shigeki Kawai, Atsushi Ishikawa, Shin‐ichiro Ishida, Takuya Yamakado, Yujing Ma, Kewei Sun, Yoshitaka Tateyama, Rémy Pawlak, Ernst Meyer, Shohei Saito, Atsuhiro Osuka. On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling, Angewandte Chemie, Jan. 2022.  公式リンク  
  
• Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi. Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism, ACS Applied Energy Materials, American Chemical Society, Vol. 4, No. 4, pp. 3057-3066, Apr. 2021.  公式リンク  
  
• Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi. Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism, ACS Applied Energy Materials, American Chemical Society, Vol. 4, No. 4, pp. 3057-3066, Apr. 2021.  公式リンク  
  
• Atsushi Ishikawa, Yoshitaka Tateyama. Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces, Catalysis Letters, Vol. 151, No. 3, pp. 627-633, Mar. 2021.  公式リンク  
  
• Atsushi Ishikawa, Yoshitaka Tateyama. A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide, ACS Catalysis, Vol. 11, No. 5, pp. 2691-2700, Mar. 2021.  公式リンク  
  
• Yuuki Sugawara, Keigo Kamata, Atsushi Ishikawa, Yoshitaka Tateyama, Takeo Yamaguchi. Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism, ACS Applied Energy Materials, Vol. 4, No. 4, pp. 3057–3066, Feb. 2021.
• Takanori Koitaya, Atsushi Ishikawa, Shinya Yoshimoto, Jun Yoshinobu. C–H Bond Activation of Methane through Electronic Interaction with Pd(110), The Journal of Physical Chemistry C, Vol. 125, No. 2, pp. 1368-1377, Jan. 2021.  公式リンク  
  
• Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine. Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface, Physical Chemistry Chemical Physics, 2021.  公式リンク  
  
• Kota Murakami, Yuta Tanaka, Ryuya Sakai, Kenta Toko, Kazuharu Ito, Atsushi Ishikawa, Takuma Higo, Tomohiro Yabe, Shuhei Ogo, Masatoshi Ikeda, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine. The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field, Catalysis Today, Vol. 351, pp. 119-124, July 2020.  公式リンク  
  
• Satoshi Haku, Atsushi Ishikawa, Akira Musha, Hiroyasu Nakayama, Takashi Yamamoto, Kazuya Ando. Surface Rashba-Edelstein Spin-Orbit Torque Revealed by Molecular Self-Assembly, Physical Review Applied, Vol. 13, No. 4, Apr. 2020.
• Ryuya Sakai, Kota Murakami, Yuta Mizutani, Yuta Tanaka, Sasuga Hayashi, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine. Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field, ACS Omega, Vol. 5, No. 12, pp. 6846-6851, Mar. 2020.  公式リンク  
  
• Atsushi Ishikawa, Yoshitaka Tateyama. What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study, The Journal of Physical Chemistry C, Vol. 124, No. 11, pp. 6054-6062, Mar. 2020.  公式リンク  
  
• Kota Murakami, Shuhei Ogo, Atsushi Ishikawa, Yuna Takeno, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine. Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion, The Journal of Chemical Physics, Vol. 152, No. 1, pp. 014707, Jan. 2020.
• Kota Murakami, Yuta Tanaka, Sasuga Hayashi, Ryuya Sakai, Yudai Hisai, Yuta Mizutani, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Jeong Gil Seo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine. Governing factors of supports of ammonia synthesis in an electric field found using density functional theory, The Journal of Chemical Physics, Vol. 151, No. 6, pp. 064708, Aug. 2019.
• Takahiro Hirai, Masaki Okoshi, Atsushi Ishikawa, Hiromi Nakai. Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study, Surface Science, Vol. 686, pp. 58-62, Aug. 2019.
• Atsushi Ishikawa, Yoshitaka Tateyama. Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches, Journal of Computational Chemistry, Vol. 40, No. 20, pp. 1866-1873, Apr. 2019.
• Atsushi Ishikawa, Keitaro Sodeyama, Yasuhiko Igarashi, Tomofumi Nakayama, Yoshitaka Tateyama, Masato Okada. Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents, Physical Chemistry Chemical Physics, Vol. 21, No. 48, pp. 26399-26405, 2019.  公式リンク  
  
• Takahiro HIRAI, Atsushi ISHIKAWA. Theoretical Analysis on Temperature- and Pressure-Dependences of NO-CO-O₂ Reaction on Rh(111) Surface, Journal of Computer Chemistry, Japan, Vol. 18, No. 1, pp. 70-77, 2019.
• Atsushi Ishikawa, Yoshitaka Tateyama. First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways, The Journal of Physical Chemistry C, Vol. 122, No. 30, pp. 17378-17388, Aug. 2018.  公式リンク  
  
• Shuhei Ogo, Hideaki Nakatsubo, Kousei Iwasaki, Ayaka Sato, Kota Murakami, Tomohiro Yabe, Atsushi Ishikawa, Hiromi Nakai, Yasushi Sekine. Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field, The Journal of Physical Chemistry C, Vol. 122, No. 4, pp. 2089-2096, Jan. 2018.
• Atsushi Ishikawa, Toshiki Doi, Hiromi Nakai. Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis, Journal of Catalysis, Vol. 357, pp. 213-222, Jan. 2018.
• Fumiko Deushi, Atsushi Ishikawa, Hiromi Nakai. Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters, The Journal of Physical Chemistry C, Vol. 121, No. 28, pp. 15272-15281, July 2017.
• Kei Teranishi, Atsushi Ishikawa, Hiroshi Sato, Hiromi Nakai. Systematic Investigation of the Thermodynamic Properties of Amine Solvents for CO2 Chemical Absorption Using the Cluster-Continuum Model, Bulletin of the Chemical Society of Japan, Vol. 90, No. 4, pp. 451-460, Apr. 2017.
• R. Manabe, H. Nakatsubo, A. Gondo, K. Murakami, S. Ogo, H. Tsuneki, M. Ikeda, A. Ishikawa, H. Nakai, Y. Sekine, Atsushi Ishikawa. Electrocatalytic synthesis of ammonia by surface proton hopping, Chemical Science, Vol. 8, No. 8, pp. 5434-5439, 2017.
• Atsushi Ishikawa, Masahiro Kamata, Hiromi Nakai. Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules, Chemical Physics Letters, Vol. 655-656, pp. 103-109, July 2016.
• Atsushi Ishikawa, Hiromi Nakai. Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential, Chemical Physics Letters, Vol. 650, pp. 159-164, Apr. 2016.
• Kei TERANISHI, Atsushi ISHIKAWA, Hiromi NAKAI. Computational Chemistry Studies on CO₂ Chemical Absorption Technique: Challenge on Energy and Environmental Issue, Journal of Computer Chemistry, Japan, Vol. 15, No. 2, pp. A15-A29, 2016.
• M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai, Atsushi Ishikawa. Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents, ECS Electrochemistry Letters, Vol. 4, No. 9, pp. A103-A105, July 2015.
• Atsushi Ishikawa, Hiromi Nakai. Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules, Chemical Physics Letters, Vol. 624, pp. 6-11, Mar. 2015.
• Hiromi Nakai, Atsushi Ishikawa. Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model, The Journal of Chemical Physics, Vol. 141, No. 17, pp. 174106, Nov. 2014.
• Yuta TAKADA, Masaki OKOSHI, Minoru HOSHINO, Atsushi ISHIKAWA, Makoto ISIKAWA, Hiromi NAKAI. Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory, Journal of Computer Chemistry, Japan, Vol. 13, No. 4, pp. 242-249, 2014.
• Ishikawa, A., Nakatsuji, H., Atsushi Ishikawa. XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC-CI combined with dipped adcluster model, Journal of Computational Chemistry, Vol. 34, No. 21, pp. 1828-1835, 2013.  公式リンク  
  
• Atsushi Ishikawa, Yudai Tanimura, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki. Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study, Organometallics, Vol. 31, No. 23, pp. 8189-8199, Nov. 2012.
• Atsushi Ishikawa, Hiroyuki Nakashima, Hiroshi Nakatsuji. Accurate solutions of the Schrödinger and Dirac equations of , HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field, Chemical Physics, Vol. 401, pp. 62-72, June 2012.
• Atsushi Ishikawa, Shigeyoshi Sakaki. Theoretical Study of Photoinduced Epoxidation of Olefins Catalyzed by Ruthenium Porphyrin, The Journal of Physical Chemistry A, Vol. 115, No. 18, pp. 4774-4785, May 2011.
• Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki. Pd(ii)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C–H activation: a theoretical study, Dalton Transactions, Vol. 39, No. 13, pp. 3279, 2010.
• Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki. Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes, Inorganic Chemistry, Vol. 48, No. 17, pp. 8154-8163, Sept. 2009.
• Atsushi Ishikawa, Hiroyuki Nakashima, Hiroshi Nakatsuji. Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method, The Journal of Chemical Physics, Vol. 128, No. 12, pp. 124103, Mar. 2008.
• Lingyun Pan, Atsushi Ishikawa, Naoto Tamai. Detection of optical trapping of CdTe quantum dots by two-photon-induced luminescence, Physical Review B, Vol. 75, No. 16, Apr. 2007.
• H. Nakatsuji, H. Nakashima, Y. Kurokawa, A. Ishikawa, Atsushi Ishikawa. Solving the Schrödinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function, Physical Review Letters, Vol. 99, No. 24, 2007.

国際会議発表 (査読なし・不明)

• 松田 蒼依, 小原 和彦, 石川 敦之, Meng-Hsuan Tsai, Chia-Hsin Wang, Yu-Chuan Lin, 原 亨和, 鎌田 慶吾. Direct Methane Oxidation to Formaldehyde by Metal Phosphate Nanoparticle Catalyst, 2023 Taiwan International Conference on Catalysis (TICC-2023), June 2023.
• Yuuki Sugawara, Keigo Kamata, Satomi Ueno, Atsushi Ishikawa, Eri Hayashi, Mitsuru Itoh, Yosuke Hamasaki, Yoshitaka Tateyama, Takeo Yamaguchi. Crystal Structure-Controlled Electrocatalysis on Iron-Based Oxides Toward Oxygen Evolution in Alkaline Media: Trend and Mechanism, The 242nd Electrochemical Society Meeting, Oct. 2022.

国内会議発表 (査読なし・不明)

• 松田蒼依, 小原和彦, 石川敦之, Meng-Hsuan Tsai, Chia-Hsin Wang, Yu-Chuan Lin, 原亨和, 鎌田慶吾. リン酸ビスマス触媒によるメタンからホルムアルデヒドの直接合成と機構解明, 第13回 CSJ化学フェスタ2023, Oct. 2023.
• 松田蒼依, 小原和彦, 石川敦之, Meng-Hsuan Tsai, Chia-Hsin Wang, Yu-Chuan Lin, 原亨和, 鎌田慶吾. リン酸ビスマスナノ粒子触媒によるメタンの直接酸化, 第132回触媒討論会, Sept. 2023.
• 菅原勇貴, 鎌田慶吾, 上野里美, 石川敦之, 林愛理, 伊藤満, 濱嵜容丞, 館山佳尚, 山口猛央. 結晶構造に基づく電気化学的水素製造用卑金属触媒の効率設計, 第12回JACI/GSCシンポジウム, June 2023.

その他の論文・著書など

• 菅原勇貴, 石川敦之. 安価で高活性な水電解用カルシウム–鉄酸化物触媒を開発, セラミックス, 56, 8, 849, Aug. 2021.

研究ハイライト

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