研究内容
- Keywords
第一原理計算、量子化学、触媒化学
出版物2004年以降のNIMS所属における研究成果や出版物を表示しています。
論文
- Koki Obinata, Tomofumi Nakayama, Atsushi Ishikawa, Keitaro Sodeyama, Kenji Nagata, Yasuhiko Igarashi, Masato Okada. Data integration for multiple alkali metals in predicting coordination energies based on Bayesian inference. Science and Technology of Advanced Materials: Methods. 2 [1] (2022) 355-364 10.1080/27660400.2022.2108353
- Atsushi Ishikawa. Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics. Scientific Reports. 12 [1] (2022) 11657 10.1038/s41598-022-15586-9
- 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. 7 [30] (2022) 26107-26115 10.1021/acsomega.2c01222
口頭発表
- ISHIKAWA, Atsushi. Multi-scale Theoretical Analysis on the Heterogeneous Catalytic Reactions by Density Functional Theory and Microkinetics. The 23rd Asian Workshop on First-Principles Electronic Structure Calculations. 2022
- KAWAI, Shigeki, ISHIKAWA, Atsushi, Shin-ichiro Ishida, Takuya Yamakado, MA, Yujing, SUN, Kewei, TATEYAMA, Yoshitaka, Remy Pawlak, Ernst Meyer, Shohei Saito, Atsuhiro Osuka. On-Surface Synthesis of Porphyrin-Complex Multi-Block Co-Oligomers by Defluorinative Coupling. THE 22ND INTERNATIONAL VACUUM CONGRESS IVC-22. 2022
- ISHIKAWA, Atsushi. Multi-scale theoretical analysis on the heterogeneous catalytic reactions: an illustrative example for the oxidative coupling of methane. Pacifichem 2021 (the International Chemical Congress of Pacific Basin Societies 2021). 2021