Rivera Rocabado David Samuel ＲｉｖｅｒａＲｏｃａｂａｄｏＤａｖｉｄＳａｍｕｅｌ

… Alternative Names

RiveraRocabado DavidSamuel リベラロカバドデイビッドサムエル

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Researcher Number	00865298
Other IDs
Affiliation (Current)	2025: 大阪公立大学, 大学院理学研究科, 准教授
Affiliation (based on the past Project Information) *help	2022 – 2024: 広島大学, 先進理工系科学研究科(工), 特任助教
Review Section/Research Field	Principal Investigator Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related Except Principal Investigator Basic Section 26010:Metallic material properties-related
Keywords	Principal Investigator DFT calculations / Heterogenous Catalysts / Universal Descriptor / DOS decomposition / Heterogeneous catalysis / Support effect / Machine learning / DFT method / Density of states / ESDA … More Except Principal Investigator … More 重水素効果 / CPLB法 / 水素ダイナミクス / 量子効果 / 金属ナノ粒子 Less

Creation of the Universal Descriptor of the Adsorbates Interaction on Heterogenous Catalysts by DOS Decomposition Approach and Machine LearningPrincipal Investigator
- Principal Investigator
  
  RiveraRocabado DavidSamuel
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 36010:Inorganic compounds and inorganic materials chemistry-related
- Research Institution
  Hiroshima University
Development of CPLB method of properties and reactivities related hydrogen near the metal nanoparticle surfaces
- Principal Investigator
  
  石元孝佳
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 26010:Metallic material properties-related
- Research Institution
  Hiroshima University

All 2023 2022

All Journal Article Presentation

[Journal Article] Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice Ih2023
- Author(s)
  Shimohata Yuya、Kanematsu Yusuke、Rivera Rocabado David S.、Ishimoto Takayoshi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 39 Pages: 8025-8031
- DOI
  10.1021/acs.jpca.3c01318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K23026
[Journal Article] Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface2023
- Author(s)
  Nasu Kazuma、Sakagami Hiroki、Kanematsu Yusuke、Rivera Rocabado David S.、Shimazaki Tomomi、Tachikawa Masanori、Ishimoto Takayoshi
- Journal Title
  
  AIP Advances
  
  Volume: 13 Issue: 6 Pages: 065305-065305
- DOI
  10.1063/5.0151660
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23K17905, KAKENHI-PUBLICLY-23H03993, KAKENHI-PROJECT-23K23026
[Journal Article] Exploring the Impact of H/D Isotope Effects of Hydrogen Bond Properties in Water Dimer, Trimer, and Water Adsorption on the Ice Ih(0001) Surface2023
- Author(s)
  Shimohata Yuya、Sakagami Hiroki、Kanematsu Yusuke、Rivera Rocabado David S.、Tachikawa Masanori、Ishimoto Takayoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 127 Issue: 50 Pages: 24316-24323
- DOI
  10.1021/acs.jpcc.3c04610
- Data Source
  KAKENHI-PROJECT-23K23026
[Journal Article] Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles Using Density Functional Theory Calculations and Machine Learning Models2023
- Author(s)
  Rivera Rocabado David S.、Aizawa Mika、Ishimoto Takayoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 127 Issue: 47 Pages: 23010-23022
- DOI
  10.1021/acs.jpcc.3c04218
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Journal Article] Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations2022
- Author(s)
  Rivera Rocabado David S.、Aizawa Mika、Noguchi Tomohiro G.、Yamauchi Miho、Ishimoto Takayoshi
- Journal Title
  
  Catalysts
  
  Volume: 12 Issue: 3 Pages: 331-331
- DOI
  10.3390/catal12030331
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-18H05517, KAKENHI-PROJECT-23K23026
[Journal Article] Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model2022
- Author(s)
  Kimura Yuka、Kanematsu Yusuke、Sakagami Hiroki、Rivera Rocabado David S.、Shimazaki Tomomi、Tachikawa Masanori、Ishimoto Takayoshi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 1 Pages: 155-163
- DOI
  10.1021/acs.jpca.1c08514
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PLANNED-20H05739, KAKENHI-PLANNED-18H05517, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-23K23026
[Presentation] Universal Predictive Power: Introducing the Electronic Structure Decomposition Approach for CO Adsorption and Activation on Inhomogeneous Ru Nanoparticles2023
- Author(s)
  David S. Rivera Rocabado
- Organizer
  International Conference on Catalysis, Chemical Science and Technology 2023
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Decomposition and Prediction of Adsorbates Binding Energy on Metal Nanoparticles via Density Functional Theory Calculations and Machine Learning Models2023
- Author(s)
  David S. Rivera Rocabado
- Organizer
  The 11th Annual World Congress of Nano-S&T
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles using Density Functional Theory Calculations and Machine Learning Models2023
- Author(s)
  David S. Rivera Rocabado
- Organizer
  Symposium of Theoretical Design of Materials: First-Principles Calculations and Machine Learning
- Invited
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Discovery of New Materials by Quantum Calculations and Artificial Intelligence2023
- Author(s)
  David S. Rivera Rocabado
- Organizer
  10th International Congress on Industrial and Applied Mathematics
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Theoretical study of isotope effects in ice by CPLB method2023
- Author(s)
  Yuya Shimohata, Yusuke Kanematsu, David Samuel Rivera Rocabado, Takayoshi Ishimoto
- Organizer
  ACS Fall 2023
- Data Source
  KAKENHI-PROJECT-23K23026
[Presentation] Unlocking the Secrets of CO Interaction and Activation on Ru Nanoparticles Supported on Al2O3 through Density Functional Theory Calculations and Machine Learning2023
- Author(s)
  David S. Rivera Rocabado, Mika Aizawa, Takayoshi Ishimoto
- Organizer
  American Chemical Society, Fall Meeting 2023
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Unlocking the Secrets of CO Interaction and Activation on Ru Nanoparticles Supported on Al2O3: Harnessing the Predictive Power of the Electronic Structure Decomposition Approach2023
- Author(s)
  David S. Rivera Rocabado, Mika Aizawa, Takayoshi Ishimoto
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04890
[Presentation] Pd(111)表面における水とその解離種の吸着に関するH/D同位体効果の理論的解析2023
- Author(s)
  山岡廉、David S. Rivera Rocabado、石元孝佳、兼松佑典
- Organizer
  第23回大つくば物理化学セミナー
- Data Source
  KAKENHI-PROJECT-23K23026
[Presentation] CPLB法を用いた氷の重水素効果に対する理論的解析2022
- Author(s)
  下畑佑也、兼松佑典、David Samuel Rivera Rocabado、石元孝佳
- Organizer
  2022年日本化学中国四国支部大会　広島大会
- Data Source
  KAKENHI-PROJECT-23K23026
[Presentation] CPLB法による氷の構造と物性に対する重水素効果の理論解析2022
- Author(s)
  下畑佑也、兼松佑典、David S. Rivera Rocabado、石元孝佳
- Organizer
  第16回分子科学討論会2022
- Data Source
  KAKENHI-PROJECT-23K23026

1. 石元孝佳 (50543435)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
2. 兼松佑典 (10765936)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
3. 立川仁典

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
4. 山内美穂

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Rivera Rocabado David Samuel ＲｉｖｅｒａＲｏｃａｂａｄｏ ＤａｖｉｄＳａｍｕｅｌ

RiveraRocabado DavidSamuel リベラロカバド デイビッドサムエル

Research Projects

Research Products

Co-Researchers

Creation of the Universal Descriptor of the Adsorbates Interaction on Heterogenous Catalysts by DOS Decomposition Approach and Machine LearningPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Development of CPLB method of properties and reactivities related hydrogen near the metal nanoparticle surfaces

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice Ih2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Exploring the Impact of H/D Isotope Effects of Hydrogen Bond Properties in Water Dimer, Trimer, and Water Adsorption on the Ice Ih(0001) Surface2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles Using Density Functional Theory Calculations and Machine Learning Models2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Uncovering the Mechanism of the Hydrogen Poisoning on Ru Nanoparticles via Density Functional Theory Calculations2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model2022

Author(s)

Journal Title

DOI

Data Source

[Presentation] Universal Predictive Power: Introducing the Electronic Structure Decomposition Approach for CO Adsorption and Activation on Inhomogeneous Ru Nanoparticles2023

Author(s)

Organizer

Data Source

[Presentation] Decomposition and Prediction of Adsorbates Binding Energy on Metal Nanoparticles via Density Functional Theory Calculations and Machine Learning Models2023

Author(s)

Organizer

Data Source

[Presentation] Predicting CO Interaction and Activation on Inhomogeneous Ru Nanoparticles using Density Functional Theory Calculations and Machine Learning Models2023

Author(s)

Organizer

Data Source

[Presentation] Discovery of New Materials by Quantum Calculations and Artificial Intelligence2023

Author(s)

Organizer

Data Source

[Presentation] Theoretical study of isotope effects in ice by CPLB method2023

Author(s)

Organizer

Data Source

[Presentation] Unlocking the Secrets of CO Interaction and Activation on Ru Nanoparticles Supported on Al2O3 through Density Functional Theory Calculations and Machine Learning2023

Author(s)

Organizer

Data Source

[Presentation] Unlocking the Secrets of CO Interaction and Activation on Ru Nanoparticles Supported on Al2O3: Harnessing the Predictive Power of the Electronic Structure Decomposition Approach2023

Author(s)

Organizer

Data Source

[Presentation] Pd(111)表面における水とその解離種の吸着に関するH/D同位体効果の理論的解析2023

Author(s)

Organizer

Data Source

[Presentation] CPLB法を用いた氷の重水素効果に対する理論的解析2022

Rivera Rocabado David Samuel ＲｉｖｅｒａＲｏｃａｂａｄｏＤａｖｉｄＳａｍｕｅｌ

RiveraRocabado DavidSamuel リベラロカバドデイビッドサムエル