| Electronic structure and phase stability of Pt3M (M= Co, Ni, and Cu) bimetallic nanoparticles DSR Rocabado, Y Nanba, M Koyama Computational Materials Science 184, 109874, 2020 | 15 | 2020 |
| The effect of SnO2(110) supports on the geometrical and electronic properties of platinum nanoparticles DS Rivera Rocabado, T Ishimoto, M Koyama SN Applied Sciences 1, 1-15, 2019 | 15 | 2019 |
| Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations DS Rivera Rocabado, M Aizawa, TG Noguchi, M Yamauchi, T Ishimoto Catalysts 12 (3), 331, 2022 | 12 | 2022 |
| Inversely polarized thermo-electrochemical power generation via the reaction of an organic redox couple on a TiO2/Ti mesh electrode H Eguchi, T Kobayashi, T Yamada, DSR Rocabado, T Ishimoto, ... Scientific reports 11 (1), 13929, 2021 | 11 | 2021 |
| Density functional theory and machine learning description and prediction of oxygen atom chemisorption on platinum surfaces and nanoparticles DS Rivera Rocabado, Y Nanba, M Koyama ACS omega 6 (27), 17424-17432, 2021 | 11 | 2021 |
| Adsorption States of N2/H2 Activated on Ru Nanoparticles Uncovered by Modulation–Excitation Infrared Spectroscopy and Density Functional Theory Calculations DS Rivera Rocabado, TG Noguchi, S Hayashi, N Maeda, M Yamauchi, ... ACS nano 15 (12), 20079-20086, 2021 | 10 | 2021 |
| Hydrogen absorption and diffusion behaviors in cube-shaped palladium nanoparticles revealed by ambient-pressure X-ray photoelectron spectroscopy J Tang, O Seo, DSR Rocabado, T Koitaya, S Yamamoto, Y Nanba, ... Applied Surface Science 587, 152797, 2022 | 7 | 2022 |
| Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning K Yoshida, Y Kanematsu, DSR Rocabado, T Ishimoto Computational Materials Science 221, 112081, 2023 | 6 | 2023 |
| Density functional theory study on the catalytic properties of BaTiO3 as solid oxide fuel cell anode DS Rivera, T Ishimoto, M Koyama ECS Transactions 57 (1), 2723, 2013 | 5 | 2013 |
| Hydrogen/deuterium transfer from anisole to methoxy radicals: A theoretical study of a deuterium-labeled drug model Y Kimura, Y Kanematsu, H Sakagami, DS Rivera Rocabado, T Shimazaki, ... The Journal of Physical Chemistry A 126 (1), 155-163, 2022 | 3 | 2022 |
| First-principles study on alloy nanoparticles for polymer electrolyte fuel cell catalyst Y Nanba, DSR Rocabado, T Ishimoto, M Koyama ECS Transactions 75 (14), 717, 2016 | 3 | 2016 |
| Theoretical study of inorganic carbonaceous species reaction with the surfaces of BaTiO3 (001) DSR Rocabado, T Ishimoto, T Quang-Tuyen, Y Shiratori, M Koyama ECS Transactions 68 (1), 3177, 2015 | 2 | 2015 |
| Theoretical evaluation of surface oxidation effects on resin dynamics at the carbon fibre-resin interface I Idemoto, Y Kanematsu, DSR Rocabado, T Ishimoto Materials Today Communications 38, 108379, 2024 | 1 | 2024 |
| Exploring the impact of H/D isotope effects of hydrogen bond properties in water dimer, trimer, and water adsorption on the ice Ih (0001) surface Y Shimohata, H Sakagami, Y Kanematsu, DS Rivera Rocabado, ... The Journal of Physical Chemistry C 127 (50), 24316-24323, 2023 | 1 | 2023 |
| Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles Using Density Functional Theory Calculations and Machine Learning Models DS Rivera Rocabado, M Aizawa, T Ishimoto The Journal of Physical Chemistry C 127 (47), 23010-23022, 2023 | 1 | 2023 |
| Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice Ih Y Shimohata, Y Kanematsu, DS Rivera Rocabado, T Ishimoto The Journal of Physical Chemistry A 127 (39), 8025-8031, 2023 | 1 | 2023 |
| Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt (111) surface K Nasu, H Sakagami, Y Kanematsu, DS Rivera Rocabado, T Shimazaki, ... AIP Advances 13 (6), 2023 | 1 | 2023 |
| Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation DS Rivera Rocabado, T Ishimoto, M Koyama The Journal of Physical Chemistry C 122 (3), 1437-1446, 2018 | 1 | 2018 |
| Universal Predictive Power: Introducing the Electronic Structure Decomposition Approach for CO Adsorption and Activation on Al2O3-Supported Ru Nanoparticles DSR Rocabado, M Aizawa, T Ishimoto ACS applied materials & interfaces 16 (33), 44305-44318, 2024 | | 2024 |
| Universal Predictive Power: Introducing the Electronic Structure Decomposition Approach for CO Adsorption and Activation on Al2O3-Supported Ru Nanoparticles DS Rivera Rocabado, M Aizawa, T Ishimoto ACS Applied Materials & Interfaces, 2024 | | 2024 |
