@article{CTT100920994, author = {Árni Björn Höskuldsson and Thang Dang and Yasufumi Sakai and Atsushi Ishikawa and Egill Skúlason}, title = {High-throughput computational screening of doped transition metal oxides as catalysts for nitrogen reduction}, journal = {Cell Reports Physical Science}, year = 2023, } @article{CTT100921008, author = {Xiushang Xu and Kewei Sun and Atsushi Ishikawa and Akimitsu Narita and Shigeki Kawai}, title = {Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons (Angew. Chem. Int. Ed. 24/2023)}, journal = {Angewandte Chemie International Edition}, year = 2023, } @article{CTT100920997, author = {Xiushang Xu and Kewei Sun and Atsushi Ishikawa and Akimitsu Narita and Shigeki Kawai}, title = {Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons}, journal = {Angewandte Chemie}, year = 2023, } @article{CTT100920996, author = {Xiushang Xu and Kewei Sun and Atsushi Ishikawa and Akimitsu Narita and Shigeki Kawai}, title = {Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons}, journal = {Angewandte Chemie International Edition}, year = 2023, } @article{CTT100888648, author = {Xiushang Xu and Kewei Sun and Atsushi Ishikawa and Akimitsu Narita and Shigeki Kawai}, title = {Magnetism in Nonplanar Zigzag Edge Termini of Graphene Nanoribbons}, journal = {Angewandte Chemie}, year = 2023, } @article{CTT100888590, author = {Hiromasa Sato and Atsushi Ishikawa and Hikaru Saito and Taisuke Higashi and Kotaro Takeyasu and Toshiki Sugimoto}, title = {Critical impacts of interfacial water on C–H activation in photocatalytic methane conversion}, journal = {Communications Chemistry}, year = 2023, } @article{CTT100920999, author = {Hiromasa Sato and Atsushi Ishikawa and Hikaru Saito and Taisuke Higashi and Kotaro Takeyasu and Toshiki Sugimoto}, title = {Critical impacts of interfacial water on C–H activation in photocatalytic methane conversion}, journal = {Communications Chemistry}, year = 2023, } @article{CTT100921002, author = {Yasufumi Sakai and Thang Dang and Shigeki Fukuta and Koichi Shirahata and Atsushi Ishikawa and Atsuki Inoue and Hiroshi Kawaguchi and Árni Björn Höskuldsson and Egill Skúlason}, title = {Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural Networks}, journal = {Procedia Computer Science}, year = 2023, } @article{CTT100921000, author = {Aoi Matsuda and Kazuhiko Obara and Atsushi Ishikawa and Meng-Hsuan Tsai and Chia-Hsin Wang and Yu-Chuan Lin and Michikazu Hara and Keigo Kamata}, title = {Bismuth phosphate nanoparticle catalyst for direct oxidation of methane into formaldehyde}, journal = {Catalysis Science & Technology}, year = 2023, } @article{CTT100921001, author = {Sato, Hiromasa and Ishikawa, Atsushi and Saito, Hikaru and Higashi, Taisuke and Takeyasu, Kotaro and Sugimoto, Toshiki and Atsushi Ishikawa}, title = {Critical impacts of interfacial water on C-H activation in photocatalytic methane conversion}, journal = {Communications Chemistry}, year = 2023, } @article{CTT100921003, author = {Atsushi Ishikawa}, title = {Data integration for multiple alkali metals in predicting coordination energies based on Bayesian inference}, journal = {Science and Technology of Advanced Materials: Methods}, year = 2022, } @article{CTT100888591, author = {Atsushi Ishikawa}, title = {Data integration for multiple alkali metals in predicting coordination energies based on Bayesian inference}, journal = {Science and Technology of Advanced Materials: Methods}, year = 2022, } @article{CTT100921004, author = {Yuuki Sugawara and Keigo Kamata and Satomi Ueno and Atsushi Ishikawa and Eri Hayashi and Mitsuru Itoh and Yosuke Hamasaki and Yoshitaka Tateyama and Takeo Yamaguchi}, title = {Crystal Structure-Controlled Electrocatalysis on Iron-Based Oxides Toward Oxygen Evolution in Alkaline Media: Trend and Mechanism}, journal = {ECS Meeting Abstracts}, year = 2022, } @article{CTT100921005, author = {Atsushi Ishikawa and Fumiya Murase and Yoshitaka Tateyama and Junichiro Otomo}, title = {Favorable Role of the Metal–Support Perimeter Region in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3}, journal = {ACS Omega}, year = 2022, } @article{CTT100888592, author = {Atsushi Ishikawa and Fumiya Murase and Yoshitaka Tateyama and Junichiro Otomo}, title = {Favorable Role of the Metal–Support Perimeter Region in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3}, journal = {ACS Omega}, year = 2022, } @article{CTT100921006, author = {Atsushi Ishikawa}, title = {Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics}, journal = {Scientific Reports}, year = 2022, } @article{CTT100888593, author = {Atsushi Ishikawa}, title = {Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics}, journal = {Scientific Reports}, year = 2022, } @article{CTT100894253, author = {Atsushi Ishikawa and Fumiya Murase and Yoshitaka Tateyama and Junichiro Otomo}, title = {Favorable Role of Metal–Support Interaction in Electrochemical NH3 Synthesis: A Density Functional Theory Study on Ru/BaCeO3}, journal = {ACS Omega}, year = 2022, } @article{CTT100888644, author = {Shigeki Kawai and Atsushi Ishikawa and Shin‐ichiro Ishida and Takuya Yamakado and Yujing Ma and Kewei Sun and Yoshitaka Tateyama and Rémy Pawlak and Ernst Meyer and Shohei Saito and Atsuhiro Osuka}, title = {On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling}, journal = {Angewandte Chemie}, year = 2022, } @article{CTT100921007, author = {Shigeki Kawai and Atsushi Ishikawa and Shin‐ichiro Ishida and Takuya Yamakado and Yujing Ma and Kewei Sun and Yoshitaka Tateyama and Rémy Pawlak and Ernst Meyer and Shohei Saito and Atsuhiro Osuka}, title = {On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling}, journal = {Angewandte Chemie}, year = 2022, } @article{CTT100888642, author = {Yuuki Sugawara and Keigo Kamata and Atsushi Ishikawa and Yoshitaka Tateyama and Takeo Yamaguchi}, title = {Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism}, journal = {ACS Applied Energy Materials}, year = 2021, } @article{CTT100888643, author = {Yuuki Sugawara and Keigo Kamata and Atsushi Ishikawa and Yoshitaka Tateyama and Takeo Yamaguchi}, title = {Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism}, journal = {ACS Applied Energy Materials}, year = 2021, } @article{CTT100888597, author = {Atsushi Ishikawa and Yoshitaka Tateyama}, title = {Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces}, journal = {Catalysis Letters}, year = 2021, } @article{CTT100888598, author = {Atsushi Ishikawa and Yoshitaka Tateyama}, title = {A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide}, journal = {ACS Catalysis}, year = 2021, } @article{CTT100908363, author = {Yuuki Sugawara and Keigo Kamata and Atsushi Ishikawa and Yoshitaka Tateyama and Takeo Yamaguchi}, title = {Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism}, journal = {ACS Applied Energy Materials}, year = 2021, } @article{CTT100888599, author = {Takanori Koitaya and Atsushi Ishikawa and Shinya Yoshimoto and Jun Yoshinobu}, title = {C–H Bond Activation of Methane through Electronic Interaction with Pd(110)}, journal = {The Journal of Physical Chemistry C}, year = 2021, } @article{CTT100888600, author = {Kota Murakami and Yuta Mizutani and Hiroshi Sampei and Atsushi Ishikawa and Yuta Tanaka and Sasuga Hayashi and Sae Doi and Takuma Higo and Hideaki Tsuneki and Hiromi Nakai and Yasushi Sekine}, title = {Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface}, journal = {Physical Chemistry Chemical Physics}, year = 2021, } @article{CTT100888611, author = {Kota Murakami and Yuta Tanaka and Ryuya Sakai and Kenta Toko and Kazuharu Ito and Atsushi Ishikawa and Takuma Higo and Tomohiro Yabe and Shuhei Ogo and Masatoshi Ikeda and Hideaki Tsuneki and Hiromi Nakai and Yasushi Sekine}, title = {The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field}, journal = {Catalysis Today}, year = 2020, } @article{CTT100888601, author = {Satoshi Haku and Atsushi Ishikawa and Akira Musha and Hiroyasu Nakayama and Takashi Yamamoto and Kazuya Ando}, title = {Surface Rashba-Edelstein Spin-Orbit Torque Revealed by Molecular Self-Assembly}, journal = {Physical Review Applied}, year = 2020, } @article{CTT100888602, author = {Ryuya Sakai and Kota Murakami and Yuta Mizutani and Yuta Tanaka and Sasuga Hayashi and Atsushi Ishikawa and Takuma Higo and Shuhei Ogo and Hideaki Tsuneki and Hiromi Nakai and Yasushi Sekine}, title = {Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field}, journal = {ACS Omega}, year = 2020, } @article{CTT100888603, author = {Atsushi Ishikawa and Yoshitaka Tateyama}, title = {What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study}, journal = {The Journal of Physical Chemistry C}, year = 2020, } @article{CTT100888604, author = {Kota Murakami and Shuhei Ogo and Atsushi Ishikawa and Yuna Takeno and Takuma Higo and Hideaki Tsuneki and Hiromi Nakai and Yasushi Sekine}, title = {Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion}, journal = {The Journal of Chemical Physics}, year = 2020, } @article{CTT100888605, author = {Kota Murakami and Yuta Tanaka and Sasuga Hayashi and Ryuya Sakai and Yudai Hisai and Yuta Mizutani and Atsushi Ishikawa and Takuma Higo and Shuhei Ogo and Jeong Gil Seo and Hideaki Tsuneki and Hiromi Nakai and Yasushi Sekine}, title = {Governing factors of supports of ammonia synthesis in an electric field found using density functional theory}, journal = {The Journal of Chemical Physics}, year = 2019, } @article{CTT100888606, author = {Takahiro Hirai and Masaki Okoshi and Atsushi Ishikawa and Hiromi Nakai}, title = {Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study}, journal = {Surface Science}, year = 2019, } @article{CTT100888607, author = {Atsushi Ishikawa and Yoshitaka Tateyama}, title = {Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches}, journal = {Journal of Computational Chemistry}, year = 2019, } @article{CTT100888641, author = {Atsushi Ishikawa and Keitaro Sodeyama and Yasuhiko Igarashi and Tomofumi Nakayama and Yoshitaka Tateyama and Masato Okada}, title = {Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents}, journal = {Physical Chemistry Chemical Physics}, year = 2019, } @article{CTT100888610, author = {Takahiro HIRAI and Atsushi ISHIKAWA}, title = {Theoretical Analysis on Temperature- and Pressure-Dependences of NO-CO-O2 Reaction on Rh(111) Surface}, journal = {Journal of Computer Chemistry, Japan}, year = 2019, } @article{CTT100888612, author = {Atsushi Ishikawa and Yoshitaka Tateyama}, title = {First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways}, journal = {The Journal of Physical Chemistry C}, year = 2018, } @article{CTT100888614, author = {Shuhei Ogo and Hideaki Nakatsubo and Kousei Iwasaki and Ayaka Sato and Kota Murakami and Tomohiro Yabe and Atsushi Ishikawa and Hiromi Nakai and Yasushi Sekine}, title = {Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field}, journal = {The Journal of Physical Chemistry C}, year = 2018, } @article{CTT100888613, author = {Atsushi Ishikawa and Toshiki Doi and Hiromi Nakai}, title = {Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis}, journal = {Journal of Catalysis}, year = 2018, } @article{CTT100888615, author = {Fumiko Deushi and Atsushi Ishikawa and Hiromi Nakai}, title = {Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters}, journal = {The Journal of Physical Chemistry C}, year = 2017, } @article{CTT100888616, author = {Kei Teranishi and Atsushi Ishikawa and Hiroshi Sato and Hiromi Nakai}, title = {Systematic Investigation of the Thermodynamic Properties of Amine Solvents for CO2 Chemical Absorption Using the Cluster-Continuum Model}, journal = {Bulletin of the Chemical Society of Japan}, year = 2017, } @article{CTT100888617, author = {R. Manabe and H. Nakatsubo and A. Gondo and K. Murakami and S. Ogo and H. Tsuneki and M. Ikeda and A. Ishikawa and H. Nakai and Y. Sekine and Atsushi Ishikawa}, title = {Electrocatalytic synthesis of ammonia by surface proton hopping}, journal = {Chemical Science}, year = 2017, } @article{CTT100888618, author = {Atsushi Ishikawa and Masahiro Kamata and Hiromi Nakai}, title = {Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules}, journal = {Chemical Physics Letters}, year = 2016, } @article{CTT100888619, author = {Atsushi Ishikawa and Hiromi Nakai}, title = {Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential}, journal = {Chemical Physics Letters}, year = 2016, } @article{CTT100888620, author = {Kei TERANISHI and Atsushi ISHIKAWA and Hiromi NAKAI}, title = {Computational Chemistry Studies on CO2 Chemical Absorption Technique: Challenge on Energy and Environmental Issue}, journal = {Journal of Computer Chemistry, Japan}, year = 2016, } @article{CTT100888621, author = {M. Okoshi and A. Ishikawa and Y. Kawamura and H. Nakai and Atsushi Ishikawa}, title = {Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents}, journal = {ECS Electrochemistry Letters}, year = 2015, } @article{CTT100888622, author = {Atsushi Ishikawa and Hiromi Nakai}, title = {Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules}, journal = {Chemical Physics Letters}, year = 2015, } @article{CTT100888623, author = {Hiromi Nakai and Atsushi Ishikawa}, title = {Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model}, journal = {The Journal of Chemical Physics}, year = 2014, } @article{CTT100888624, author = {Yuta TAKADA and Masaki OKOSHI and Minoru HOSHINO and Atsushi ISHIKAWA and Makoto ISIKAWA and Hiromi NAKAI}, title = {Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory}, journal = {Journal of Computer Chemistry, Japan}, year = 2014, } @article{CTT100888625, author = {Ishikawa, A. and Nakatsuji, H. and Atsushi Ishikawa}, title = {XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC-CI combined with dipped adcluster model}, journal = {Journal of Computational Chemistry}, year = 2013, } @article{CTT100888626, author = {Atsushi Ishikawa and Yudai Tanimura and Yoshihide Nakao and Hirofumi Sato and Shigeyoshi Sakaki}, title = {Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study}, journal = {Organometallics}, year = 2012, } @article{CTT100888627, author = {Atsushi Ishikawa and Hiroyuki Nakashima and Hiroshi Nakatsuji}, title = {Accurate solutions of the Schrödinger and Dirac equations of , HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field}, journal = {Chemical Physics}, year = 2012, } @article{CTT100888628, author = {Atsushi Ishikawa and Shigeyoshi Sakaki}, title = {Theoretical Study of Photoinduced Epoxidation of Olefins Catalyzed by Ruthenium Porphyrin}, journal = {The Journal of Physical Chemistry A}, year = 2011, } @article{CTT100888629, author = {Atsushi Ishikawa and Yoshihide Nakao and Hirofumi Sato and Shigeyoshi Sakaki}, title = {Pd(ii)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C–H activation: a theoretical study}, journal = {Dalton Transactions}, year = 2010, } @article{CTT100888630, author = {Atsushi Ishikawa and Yoshihide Nakao and Hirofumi Sato and Shigeyoshi Sakaki}, title = {Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes}, journal = {Inorganic Chemistry}, year = 2009, } @article{CTT100888631, author = {Atsushi Ishikawa and Hiroyuki Nakashima and Hiroshi Nakatsuji}, title = {Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method}, journal = {The Journal of Chemical Physics}, year = 2008, } @article{CTT100888632, author = {Lingyun Pan and Atsushi Ishikawa and Naoto Tamai}, title = {Detection of optical trapping of CdTe quantum dots by two-photon-induced luminescence}, journal = {Physical Review B}, year = 2007, } @article{CTT100888633, author = {H. Nakatsuji and H. Nakashima and Y. Kurokawa and A. Ishikawa and Atsushi Ishikawa}, title = {Solving the Schrödinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function}, journal = {Physical Review Letters}, year = 2007, } @inproceedings{CTT100907668, author = {松田蒼依 and 小原和彦 and 石川敦之 and Meng-Hsuan Tsai and Chia-Hsin Wang and Yu-Chuan Lin and 原亨和 and 鎌田慶吾}, title = {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}, booktitle = {}, year = 2023, } @inproceedings{CTT100907664, author = {松田蒼依 and 小原和彦 and 石川敦之 and Meng-Hsuan Tsai and Chia-Hsin Wang and Yu-Chuan Lin and 原亨和 and 鎌田慶吾}, title = {リン酸ビスマスナノ粒子触媒によるメタンの直接酸化}, booktitle = {}, year = 2023, } @inproceedings{CTT100900919, author = {菅原勇貴 and 鎌田慶吾 and 上野里美 and 石川敦之 and 林愛理 and 伊藤満 and 濱嵜容丞 and 館山佳尚 and 山口猛央}, title = {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}, booktitle = {}, year = 2023, } @inproceedings{CTT100907657, author = {松田 蒼依 and 小原 和彦 and 石川 敦之 and Meng-Hsuan Tsai and Chia-Hsin Wang and Yu-Chuan Lin and 原 亨和 and 鎌田 慶吾}, title = {Direct Methane Oxidation to Formaldehyde by Metal Phosphate Nanoparticle Catalyst}, booktitle = {}, year = 2023, } @inproceedings{CTT100882055, author = {Yuuki Sugawara and Keigo Kamata and Satomi Ueno and Atsushi Ishikawa and Eri Hayashi and Mitsuru Itoh and Yosuke Hamasaki and Yoshitaka Tateyama and Takeo Yamaguchi}, title = {Crystal Structure-Controlled Electrocatalysis on Iron-Based Oxides Toward Oxygen Evolution in Alkaline Media: Trend and Mechanism}, booktitle = {}, year = 2022, } @misc{CTT100859323, author = {菅原勇貴 and 石川敦之}, title = {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}, year = 2021, } @misc{CTT100844744, author = {菅原勇貴 and 鎌田慶吾 and 石川敦之 and 館山佳尚 and 山口猛央}, title = {極めて安価な金属で世界トップクラスの活性を持つ水電解用触媒を開発}, year = 2021, note = {2021-2021}, } @misc{CTT100844917, author = {菅原勇貴 and 鎌田慶吾 and 石川敦之 and 館山佳尚 and 山口猛央}, title = {[新聞掲載] 水電解の安価な触媒 東工大・物材機構 (日刊工業新聞 2021年3月5日 朝刊)}, year = 2021, note = {2021-2021}, } @misc{CTT100844918, author = {菅原勇貴 and 鎌田慶吾 and 石川敦之 and 館山佳尚 and 山口猛央}, title = {[新聞掲載] 水の電気分解用、安価な触媒開発 (日本経済新聞 2021年3月8日 朝刊)}, year = 2021, note = {2021-2021}, } @misc{CTT100845569, author = {菅原勇貴 and 鎌田慶吾 and 石川敦之 and 館山佳尚 and 山口猛央}, title = {[新聞掲載] 水の電解触媒 価格3万分の1 (日経産業新聞 2021年3月22日)}, year = 2021, note = {2021-2021}, } @misc{CTT100846554, author = {菅原勇貴 and 鎌田慶吾 and 石川敦之 and 館山佳尚 and 山口猛央}, title = {[新聞掲載] 安価・高活性な水電解正極 (化学工業日報 2021年4月7日 朝刊)}, year = 2021, note = {2021-2021}, }