Hiroki Uratani – 研究成果 — 早稲田大学

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年別の研究成果

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10 Article
1 Paper

11 件

2021
Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian
Uratani, H. & Nakai, H., 2021 12月 14, In: Journal of chemical theory and computation. 17, 12, p. 7384-7396 13 p.
研究成果: Article › 査読
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月 9, In: Journal of chemical theory and computation. 17, 3, p. 1290-1300 11 p.
研究成果: Article › 査読
3 被引用数 (Scopus)
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月 8, In: Journal of chemical theory and computation. 16, 12, p. 7299-7313 15 p.
研究成果: Article › 査読
3 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月 14, In: The Journal of Chemical Physics. 152, 22, p. 224109 1 p.
研究成果: Article › 査読
6 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月 4, In: Journal of Physical Chemistry Letters. 11, 11, p. 4448-4455 8 p.
研究成果: Article › 査読
8 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
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
12 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
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月 16, In: Journal of Physical Chemistry Letters. 8, 4, p. 742-746 5 p.
研究成果: Article › 査読

Open Access
175 被引用数 (Scopus)
Inorganic Lattice Fluctuation Induces Charge Separation in Lead Iodide Perovskites: Theoretical Insights
Uratani, H. & Yamashita, K., 2017 12月 7, In: Journal of Physical Chemistry C. 121, 48, p. 26648-26654 7 p.
研究成果: Article › 査読
9 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月 21, In: Scientific reports. 6, 39128.
研究成果: Article › 査読

Open Access
21 被引用数 (Scopus)