| Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements S Takamoto, C Shinagawa, D Motoki, K Nakago, W Li, I Kurata, ... Nature Communications 13 (1), 2991, 2022 | 144 | 2022 |
| Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study K Tada, H Koga, A Hayashi, Y Kondo, T Kawakami, S Yamanaka, ... Applied Surface Science 411, 149-162, 2017 | 25 | 2017 |
| Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments H Koga, A Hayashi, Y Ato, K Tada, S Hosokawa, T Tanaka, M Okumura Catalysis Today 332, 236-244, 2019 | 24 | 2019 |
| Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts K Tada, H Koga, Y Ato, A Hayashi, M Okumura, S Tanaka Molecular Physics 117 (17), 2251-2259, 2019 | 22 | 2019 |
| High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study H Koga, K Tada, A Hayashi, Y Ato, M Okumura Catalysis Letters 147, 1827-1833, 2017 | 21 | 2017 |
| Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO … K Tada, H Koga, A Hayashi, Y Kondo, T Kawakami, S Yamanaka, ... Bulletin of the Chemical Society of Japan 90 (5), 506-519, 2017 | 21 | 2017 |
| Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study H Koga, K Tada, A Hayashi, Y Ato, M Okumura Chemistry Letters 46 (4), 456-459, 2017 | 17 | 2017 |
| Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems K Tada, A Hayashi, T Maruyama, H Koga, S Yamanaka, M Okumura, ... Molecular Physics 119 (13), e1791989, 2021 | 9 | 2021 |
| Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@ NiO Core–Shell Catalyst in Aerobic Oxidation A Hayashi, Y Ato, K Tada, H Koga, T Kawakami, S Yamanaka, ... The Journal of Physical Chemistry C 124 (31), 17039-17047, 2020 | 9 | 2020 |
| Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach Y Ato, A Hayashi, H Koga, T Kawakami, S Yamanaka, M Okumura Chemical Physics Letters 724, 115-121, 2019 | 9 | 2019 |
| Facile NO-CO elimination over zirconia-coated Cu (1 1 0) surfaces: Further evidence from DFT+ U calculations H Koga, A Hayashi, Y Ato, K Tada, S Hosokawa, T Tanaka, M Okumura Applied Surface Science 508, 145252, 2020 | 8 | 2020 |
| Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts Y Ato, A Hayashi, H Koga, K Tada, T Kawakami, S Yamanaka, ... Journal of Computational Chemistry 40 (1), 222-228, 2019 | 7 | 2019 |
| Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface K Tada, H Koga, H Sakurai, S Tanaka, Y Ato, A Hayashi, T Kawakami, ... Applied Surface Science 465, 1003-1013, 2019 | 6 | 2019 |
| Advances in polymer-stabilized Au nano-cluster catalysis: Interplay of theoretical calculations and experiments H Koga, K Sakata, Y Ato, A Hayashi, K Tada, M Okumura Chinese Journal of Catalysis 37 (10), 1588-1593, 2016 | 5 | 2016 |
| Theoretical investigation of surface oxidation of NiO/Au core-shell catalyst A Hayashi, Y Ato, K Tada, H Koga, T Kawakami, S Yamanaka, ... e-Journal of Surface Science and Nanotechnology 16, 242-246, 2018 | 4 | 2018 |
| Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics A Hayashi, Y Ato, A Yamamoto, H Yoshida, S Yamanaka, T Kawakami, ... Chemistry Letters 50 (7), 1329-1332, 2021 | 2 | 2021 |
| DFT study for selective adsorption of 1, 3-dimethyltrisulfane responsible for aged odor in Japanese sake using supported gold nanoparticles A Sonoura, A Hayashi, Y Ato, H Koga, H Murayama, M Tokunaga, ... Chemistry Letters 49 (3), 218-221, 2020 | 2 | 2020 |
| Theoretical study of selective hydrogenolysis of methyl vinyl carbinol over Au-Ni bimetallic catalyst: Toward constructing a working hypothesis for the role of dichloroethane … Y Ato, A Hayashi, A Sonoura, H Koga, T Ishida, M Tokunaga, M Okumura Chemical Physics Letters 754, 137773, 2020 | 1 | 2020 |
| Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2 (110) Surfaces: A DFT+ U Study K Tada, H Koga, M Okumura, A Hayashi, Y Ato, T Kawakami, ... e-Journal of Surface Science and Nanotechnology 16, 267-273, 2018 | 1 | 2018 |
| Generative Model for Constructing Reaction Path from Initial to Final States A Hayashi, S Takamoto, J Li, D Okanohara arXiv preprint arXiv:2401.10721, 2024 | | 2024 |
