浦谷 浩輝

研究成果

年別の研究成果 2016 2021

• 167 被引用数
• 5 h-index
• 9 Article
• 1 Paper

年別の研究成果

年別の研究成果

検索結果

• 2021

  Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

  Uratani, H., Yoshikawa, T. & Nakai, H., 2021 3 9, In: Journal of chemical theory and computation. 17, 3, p. 1290-1300 11 p.

  研究成果: Article › 査読

  • Azobenzene
  • functionals
  • azobenzene
  • Photochemical reactions
  • trajectories
• 2020

  Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

  Uratani, H., Morioka, T., Yoshikawa, T. & Nakai, H., 2020 12 8, In: Journal of chemical theory and computation. 16, 12, p. 7299-7313 15 p.

  研究成果: Article › 査読

  • tetraphenylethylene
  • Excited states
  • Molecular dynamics
  • Density functional theory
  • functionals
  1 被引用数 (Scopus)

• Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

  Uratani, H. & Nakai, H., 2020 6 14, In: The Journal of Chemical Physics. 152, 22, p. 224109 1 p.

  研究成果: Article › 査読

  • Excited states
  • Molecular dynamics
  • Derivatives
  • molecular dynamics
  • Program processors
  2 被引用数 (Scopus)

• Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

  Uratani, H., Nakai, H., Nakai, H. & Nakai, H., 2020 6 4, In: Journal of Physical Chemistry Letters. 11, 11, p. 4448-4455 8 p.

  研究成果: Article › 査読

  • perovskite
  • Perovskite
  • Iodides
  • iodides
  • Lead
  5 被引用数 (Scopus)
• 2019

  Effects of titania coatings on hydrodesulfurization catalysts: Insights from first-principles calculations

  Iriguchi, H., Uratani, H., Kudo, T., Seki, H. & Yamashitat, K., 2019, p. 21-29. 9 p.

  研究成果: Paper › 査読

  • Hydrodesulfurization
  • titanium dioxide
  • Adsorption
  • titanium
  • Titanium

• Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

  Uratani, H., Chou, C. P. & Nakai, H., 2019, In: Physical Chemistry Chemical Physics. 22, 1, p. 97-106 10 p.

  研究成果: Article › 査読

  • perovskite
  • methylamine
  • Gene Conversion
  • Iodides
  • Molecular dynamics
  8 被引用数 (Scopus)
• 2018

  Effects of Titania Coatings on Hydrodesulfurization Catalysts: Insights from First-principles Calculations

  Iriguchi, H., Uratani, H., Kudo, T., Seki, H. & Yamashita, K., 2018, In: Journal of The Japan Petroleum Institute. 61, 5, p. 288-293 6 p.

  研究成果: Article › 査読

  Open Access

  • Hydrodesulfurization
  • Adsorption
  • Titanium
  • Catalysts
  • Aluminum oxide
  1 被引用数 (Scopus)
• 2017

  Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study

  Uratani, H. & Yamashita, K., 2017 2 16, In: Journal of Physical Chemistry Letters. 8, 4, p. 742-746 5 p.

  研究成果: Article › 査読

  Open Access

  • Perovskite solar cells
  • Charge carriers
  • Surface defects
  • surface defects
  • charge carriers
  127 被引用数 (Scopus)

• Inorganic Lattice Fluctuation Induces Charge Separation in Lead Iodide Perovskites: Theoretical Insights

  Uratani, H. & Yamashita, K., 2017 12 7, In: Journal of Physical Chemistry C. 121, 48, p. 26648-26654 7 p.

  研究成果: Article › 査読

  • perovskite
  • Perovskite
  • Iodides
  • polarization (charge separation)
  • iodides
  6 被引用数 (Scopus)
• 2016

  Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters

  Uratani, H., Kubo, S., Shizu, K., Suzuki, F., Fukushima, T. & Kaji, H., 2016 12 21, In: Scientific reports. 6, 39128.

  研究成果: Article › 査読

  Open Access

  • simulation
  • hole mobility
  • molecular structure
  • electron mobility
  • molecular dynamics
  17 被引用数 (Scopus)