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Works (24)

Support-dependent modulation of Pt33 nanoparticles: Insights into oxygen interaction, stability, electronic properties, and geometric structure

Surface Science
2025-04 | Journal article
DOI: 10.1016/j.susc.2024.122686
Contributors: David S․ Rivera Rocabado; Michihisa Koyama
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Direct Catalytic Conversion of Carbon Dioxide to Liquid Hydrocarbons over Cobalt Catalyst Supported on Lanthanum(III) Ion‐Doped Cerium(IV) Oxide

ChemCatChem
2024-09-09 | Journal article
DOI: 10.1002/cctc.202400261
Contributors: Keigo Tashiro; Hikaru Konno; Akihide Yanagita; Shunta Mikami; Shuhei Shimoda; Erika Taira; David S. Rivera Rocabado; Ken‐ichi Shimizu; Takayoshi Ishimoto; Shigeo Satokawa
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Front Cover: Direct Catalytic Conversion of Carbon Dioxide to Liquid Hydrocarbons over Cobalt Catalyst Supported on Lanthanum(III) Ion‐Doped Cerium(IV) Oxide (ChemCatChem 17/2024)

ChemCatChem
2024-09-09 | Journal article
DOI: 10.1002/cctc.202481701
Contributors: Keigo Tashiro; Hikaru Konno; Akihide Yanagita; Shunta Mikami; Shuhei Shimoda; Erika Taira; David S. Rivera Rocabado; Ken‐ichi Shimizu; Takayoshi Ishimoto; Shigeo Satokawa
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Universal Predictive Power: Introducing the Electronic Structure Decomposition Approach for CO Adsorption and Activation on Al2O3-Supported Ru Nanoparticles

ACS Applied Materials & Interfaces
2024-08-21 | Journal article
DOI: 10.1021/acsami.4c09308
Contributors: David S. Rivera Rocabado; Mika Aizawa; Takayoshi Ishimoto
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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

The Journal of Physical Chemistry C
2023-12-21 | Journal article
DOI: 10.1021/acs.jpcc.3c04610
Contributors: Yuya Shimohata; Hiroki Sakagami; Yusuke Kanematsu; David S. Rivera Rocabado; Masanori Tachikawa; Takayoshi Ishimoto
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Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles Using Density Functional Theory Calculations and Machine Learning Models

The Journal of Physical Chemistry C
2023-11-30 | Journal article
DOI: 10.1021/acs.jpcc.3c04218
Contributors: David S. Rivera Rocabado; Mika Aizawa; Takayoshi Ishimoto
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Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice Ih

The Journal of Physical Chemistry A
2023-10-05 | Journal article
DOI: 10.1021/acs.jpca.3c01318
Contributors: Yuya Shimohata; Yusuke Kanematsu; David S. Rivera Rocabado; Takayoshi Ishimoto
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Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface

AIP Advances
2023-06-01 | Journal article
DOI: 10.1063/5.0151660
Contributors: Kazuma Nasu; Hiroki Sakagami; Yusuke Kanematsu; David S. Rivera Rocabado; Tomomi Shimazaki; Masanori Tachikawa; Takayoshi Ishimoto
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Combining Machine Learning and Density Functional Theory to Predict the Oxygen Atom Chemisorption on Platinum Nanoparticles

PERSPECTIVES ON ARTIFICIAL INTELLIGENCE AND MACHINE LEARNING IN MATERIALS SCIENCE
2022 | Conference abstract
Source: Self-asserted source
David S. Rivera Rocabado

Hydrogen absorption and diffusion behaviors in cube-shaped palladium nanoparticles revealed by ambient-pressure X-ray photoelectron spectroscopy

Applied Surface Science
2022-06 | Journal article
DOI: 10.1016/j.apsusc.2022.152797
Part of ISSN: 0169-4332
Source: Self-asserted source
David S. Rivera Rocabado

Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations

Catalysts
2022-03-14 | Journal article
DOI: 10.3390/catal12030331
Contributors: David S. Rivera Rocabado; Mika Aizawa; Tomohiro G. Noguchi; Miho Yamauchi; Takayoshi Ishimoto
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Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model

The Journal of Physical Chemistry A
2022-01-13 | Journal article
DOI: 10.1021/acs.jpca.1c08514
Contributors: Yuka Kimura; Yusuke Kanematsu; Hiroki Sakagami; David S. Rivera Rocabado; Tomomi Shimazaki; Masanori Tachikawa; Takayoshi Ishimoto
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First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems

Journal of Computer Chemistry, Japan
2021 | Journal article
DOI: 10.2477/jccj.2021-0028
Part of ISSN: 1347-1767
Part of ISSN: 1347-3824
Source: Self-asserted source
David S. Rivera Rocabado

Inversely polarized thermo-electrochemical power generation via the reaction of an organic redox couple on a TiO2/Ti mesh electrode

Scientific Reports
2021-12 | Journal article
DOI: 10.1038/s41598-021-93269-7
Part of ISSN: 2045-2322
Source: Self-asserted source
David S. Rivera Rocabado

Adsorption States of N2/H2 Activated on Ru Nanoparticles Uncovered by Modulation–Excitation Infrared Spectroscopy and Density Functional Theory Calculations

ACS Nano
2021-12-28 | Journal article
DOI: 10.1021/acsnano.1c07825
Contributors: David S. Rivera Rocabado; Tomohiro G. Noguchi; Shio Hayashi; Nobutaka Maeda; Miho Yamauchi; Takayoshi Ishimoto
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Density Functional Theory and Machine Learning Description and Prediction of Oxygen Atom Chemisorption on Platinum Surfaces and Nanoparticles

ACS Omega
2021-07-13 | Journal article
DOI: 10.1021/acsomega.1c01726
Contributors: David S. Rivera Rocabado; Yusuke Nanba; Michihisa Koyama
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Electronic structure and phase stability of Pt3M (M = Co, Ni, and Cu) bimetallic nanoparticles

Computational Materials Science
2020-11 | Journal article
DOI: 10.1016/j.commatsci.2020.109874
Contributors: David S. Rivera Rocabado; Yusuke Nanba; Michihisa Koyama
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Crossref

The effect of SnO2(110) supports on the geometrical and electronic properties of platinum nanoparticles

SN Applied Sciences
2019-11 | Journal article
DOI: 10.1007/s42452-019-1478-0
Contributors: David S. Rivera Rocabado; Takayoshi Ishimoto; Michihisa Koyama
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Crossref

Theoretical Approach to the Sulfidation of the BaTiO3(001) Surfaces and Its Effect on the H2 Oxidation Reaction and CH4 Sequential Dissociation

The Journal of Physical Chemistry C
2018-01-25 | Journal article
DOI: 10.1021/acs.jpcc.7b08986
Contributors: David S. Rivera Rocabado; Takayoshi Ishimoto; Michihisa Koyama
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First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst

ECS Transactions
2016-08-22 | Journal article
DOI: 10.1149/07514.0717ecst
Part of ISSN: 1938-5862
Part of ISSN: 1938-6737
Source: Self-asserted source
David S. Rivera Rocabado

Theoretical Approach to the CH<sub>4</sub> Decomposition on BaTiO<sub>3</sub>(001)

ECS Transactions
2015-07-27 | Journal article
DOI: 10.1149/06639.0021ecst
Part of ISSN: 1938-5862
Part of ISSN: 1938-6737
Source: Self-asserted source
David S. Rivera Rocabado

Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surfaces of BaTiO<sub>3</sub>(001)

ECS Transactions
2015-06-02 | Journal article
DOI: 10.1149/06801.3177ecst
Part of ISSN: 1938-5862
Part of ISSN: 1938-6737
Source: Self-asserted source
David S. Rivera Rocabado

Theoretical Study of the Sulfur Effect on the Properties of BaTiO3 as Anode for Solid Oxide Fuel Cells

11th European SOFC & SOE Forum
2014-07-04 | Conference paper
Source: Self-asserted source
David S. Rivera Rocabado

Density Functional Theory Study on the Catalytic Properties of BaTiO<sub>3</sub> as Solid Oxide Fuel Cell Anode

ECS Transactions
2013-10-06 | Journal article
DOI: 10.1149/05701.2723ecst
Part of ISSN: 1938-5862
Part of ISSN: 1938-6737
Source: Self-asserted source
David S. Rivera Rocabado
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