Basic Information

Faculty

• Faculty of Engineering

Email Address

• Email Address

  uratani.hiroki.6pkyoto-u.ac.jp

Academic Degree

• 22 Mar. 2018

  東京大学修士（工学）
• 15 Mar. 2021

  早稲田大学博士（理学）

Academic Resume (Graduate Schools)

• 早稲田大学, 大学院先進理工学研究科博士後期課程化学・生命化学専攻, 修了
• 東京大学, 大学院工学系研究科修士課程化学システム工学専攻, 修了

Academic Resume (Undergraduate School/Majors)

• 京都大学, 工学部工業化学科, 卒業

Research History

• From Jul. 2025, To Present

  Graduate School of Engineering, Kyoto University, Department of Molecular Engineering, Assistant Professor
• From Oct. 2023, To Jun. 2025

  Japan Science and Technology Agency, PRESTO Researcher
• From Apr. 2023, To Jun. 2025

  Graduate School of Engineering, Kyoto University, Department of Molecular Engineering, Program-Specific Assistant Professor
• From Apr. 2021, To Mar. 2023

  Waseda University School of Advanced Science and Engineering, Assistant Professor
• From Oct. 2020, To Mar. 2021

  Waseda University, School of Advanced Science and Engineering, Research Associate
• From Apr. 2018, To Sep. 2020

  Japan Society for the Promotion of Science, Research Fellowship for Young Scientists (DC1)

ID,URL

• ORCID ID

  0000-0002-8411-3429

• J-Global ID

  202001003141948712

• Researcher ID

  AAF-5983-2019

• Researcher number

  50897296

• External link

  https://scholar.google.co.jp/citations?user=3CQh9joAAAAJ&hl=en

researchmap URL

• https://researchmap.jp/huratani

Research

Research Interests

• dynamics
• non-adiabatic
• excited state
• theoretical chemistry
• computational chemistry
• quantum chemistry

Papers

• Dopant Distributions and Band-Edge Positions in Sr-Doped NaTaO ₃ : A First-Principles Study

  Ryusei Morimoto; Hiroki Uratani; Hiroshi Onishi; Hirofumi Sato

  Physical Chemistry Chemical Physics, 2026, Peer-reviewed, Corresponding author

  
• Photophysical Modulation of an Elongated Ir(III) Complex by a Resorcin[4]arene Monomer Host

  Shota Ogura; Hiroki Uratani; Shinnosuke Horiuchi

  ChemPhotoChem, 12 Dec. 2025, Peer-reviewed

  
• Quantum-chemical molecular dynamics study of polaron formation in perovskite NaTaO₃ as a water-splitting photocatalyst

  Hiroki Uratani; Hiroshi Onishi

  Physical Chemistry Chemical Physics, Jul. 2025, Peer-reviewed, Lead author, Corresponding author

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• Discrete coordination nanochains based on photoluminescent dyes reveal intrachain exciton migration dynamics

  Ryojun Toyoda; Naoya Fukui; Haru Taniguchi; Hiroki Uratani; Joe Komeda; Yuta Chiba; Hikaru Takaya; Hiroshi Nishihara; Ryota Sakamoto

  Nature Communications, 04 Feb. 2025, Peer-reviewed

  
• Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study

  Hiroki Uratani; Shinnosuke Horiuchi

  The Journal of Chemical Physics, 22 Nov. 2024, Peer-reviewed, Lead author, Corresponding author

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• Molecular models of PM6 for non-fullerene acceptor organic solar cells: How DAD and ADA structures impact charge separation and charge recombination

  Puttipong Pananusorn; Hikaru Sotome; Hiroki Uratani; Fumitaka Ishiwari; Khamphee Phomphrai; Akinori Saeki

  The Journal of Chemical Physics, 12 Nov. 2024, Peer-reviewed, Corresponding author

  
• Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method

  Shota Ohno; Hiroki Uratani; Hiromi Nakai

  The Journal of Physical Chemistry A, 11 Jul. 2024, Peer-reviewed

  
• Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin

  Hiromi Nakai; Hiroki Uratani; Toshiki Morioka; Junichi Ono

  Chemical Physics Letters, Sep. 2023, Peer-reviewed

  
• Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

  Tatsuki Hanada; Hiroki Uratani; Hiromi Nakai

  The Journal of Chemical Physics, 01 Aug. 2023, Peer-reviewed

  
• Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation Study of Charge Transfer at the Donor–Acceptor Interface in Organic Photovoltaics

  Hiroki Uratani; Hiromi Nakai

  The Journal of Physical Chemistry Letters, 24 Feb. 2023, Peer-reviewed, Lead author

  
• Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian

  Hiroki Uratani; Hiromi Nakai

  Journal of Chemical Theory and Computation, 03 Dec. 2021, Peer-reviewed, Lead author

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

  Hiroki Uratani; Takeshi Yoshikawa; Hiromi Nakai

  Journal of Chemical Theory and Computation, 12 Feb. 2021, Peer-reviewed, Lead author

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

  Hiroki Uratani; Toshiki Morioka; Takeshi Yoshikawa; Hiromi Nakai

  Journal of Chemical Theory and Computation, 16 Nov. 2020, Peer-reviewed, Lead author

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

  Hiroki Uratani; Hiromi Nakai

  The Journal of Chemical Physics, 14 Jun. 2020, Peer-reviewed, Lead author

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

  Hiroki Uratani; Hiromi Nakai

  The Journal of Physical Chemistry Letters, 04 Jun. 2020, Peer-reviewed, Lead author

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

  Hiroki Uratani; Chien-Pin Chou; Hiromi Nakai

  Physical Chemistry Chemical Physics, 2020, Peer-reviewed, Lead author

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

  Hiroki Uratani; Koichi Yamashita

  The Journal of Physical Chemistry C, 07 Dec. 2017, Peer-reviewed, Lead author, Corresponding author

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

  Hiroki Uratani; Koichi Yamashita

  The Journal of Physical Chemistry Letters, 16 Feb. 2017, Peer-reviewed, Lead author, Corresponding author

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

  Hiroki Uratani; Shosei Kubo; Katsuyuki Shizu; Furitsu Suzuki; Tatsuya Fukushima; Hironori Kaji

  Scientific Reports, Dec. 2016, Peer-reviewed, Lead author

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Misc.

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

  Hiroki Iriguchi; Hiroki Uratani; Takao Kudo; Hiroyuki Seki; Koichi Yamashita

  Journal of the Japan Petroleum Institute, 01 Sep. 2018

  
• 非局在化した励起状態を扱えるスケーラブルな Ehrenfest 動力学手法の開発

  浦谷 浩輝

  理論化学会会誌「フロンティア」, Oct. 2022

  
• 複雑な系に適用可能な分割統治型非断熱分子動力学計算手法の開発と応用

  浦谷 浩輝

  アンサンブル, 2021

  
• Quantum Mechanical Molecular Dynamics Simulations of Polaron Formation in a Perovskite Solar Cell Material

  Hiroki URATANI; Chien-Pin CHOU; Hiromi NAKAI

  Journal of Computer Chemistry, Japan, Nov. 2019

  

Presentations

• Non-adiabatic molecular dynamics approach for simulating nanoscale excited-state phenomena

  Hiroki Uratani

  日本化学会アジア国際シンポジウム, 26 Mar. 2025, Invited

  
• Fragmentation-based approaches to large-scale nonadiabatic molecular dynamics and real-time electron dynamics

  Hiroki Uratani

  MPQCP 2025, 21 Jan. 2025, Invited

  
• Deciphering charge separation mechanisms at donor:acceptor interfaces in organic photovoltaics using real-time quantum-dynamical simulations

  Hiroki Uratani

  SICC-12, 12 Dec. 2024, Invited

  
• Real-time electronic–nuclear dynamics simulation as an observation tool for excited-state phenomena

  Hiroki Uratani

  Saudi-Japan Conference on Future Materials for the Energy Revolution, 20 Nov. 2024, Invited

  
• Real-Time Quantum–Classical Simulation as an Observation Tool for Dynamic Exciton Phenomena

  Hiroki Uratani

  245th ECS Meeting, 26 May 2024, Invited

  
• 有機薄膜太陽電池におけるエキシトン解離過程の実時間シミュレーションと可視化

  浦谷 浩輝

  ISSPワークショップ「デバイス活用で臨む有機伝導体の未来」, 27 Mar. 2024, Invited

  
• 動的エキシトン観察手段としての実時間シミュレーション：有機太陽電池における電荷分離過程を例に

  浦谷 浩輝

  日本化学会春季年会, 18 Mar. 2024, Invited

  
• ナノスケール電子 核動力学シミュレーションによる有機太陽電池界面での電荷移動過程の解析

  浦谷 浩輝

  シンポジウム「凝縮系の理論化学」, 10 Mar. 2023, Invited

  
• Toward excited-state molecular dynamics analyses of metal oxide photocatalysts: computational method developments and applications

  Hiroki Uratani

  分子研研究会「金属酸化物：表面と薄膜の構造化学」, 26 Sep. 2022, Invited

  
• Reduced-scaling nonadiabatic molecular;dynamics techniques in;he framework of density-functional tight binding

  Hiroki Uratani; Hiromi Nakai

  WATOC 2020, 04 Jul. 2022, Invited

  
• Simulating Dynamic Excitons Via Quantum Molecular Dynamics: A Case Study in Lead HalidePerovskites

  Hiroki Uratani

  241st ECS Meeting, 30 May 2022, Invited

  
• 非断熱分子動力学シミュレーションによる動的エキシトン現象の理解に向けて

  浦谷 浩輝

  第7回「動的エキシトン」若手セミナー, 22 Dec. 2021, Invited

  

Awards

• 18 May 2022

  第24回理論化学討論会優秀講演賞（理論化学会）

External funds: Kakenhi

• 仮想空間における高解像度実時間観察を通した動的エキシトン現象の理解と制御

  Grant-in-Aid for Transformative Research Areas (A)

  Transformative Research Areas, Section (II)

  Kyoto University

  浦谷 浩輝

  From 01 Apr. 2023, To 31 Mar. 2025, Project Closed

  エキシトン;ダイナミクス;シミュレーション

  https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-23H03976/
• Semiconductor Photocatalysts for Artificial Photosynthesis: Operando Characterization of Reaction Kinetics in Milliseconds

  Grant-in-Aid for Scientific Research (A)

  Medium-sized Section 36:Inorganic materials chemistry, energy-related chemistry, and related fields

  Kobe University

  Hiroshi Onishi

  From 01 Apr. 2022, To 31 Mar. 2025, Project Closed

  反応速度論;オペランド計測;電子励起状態;多電子反応;マイクロ電極;赤外吸収分光;放射光;量子化学シミュレーション;ペロブスカイト構造;量子化学MDシミュレーション;反応メカニズム;半導体光触媒;密度汎関数強束縛法;エックス線吸収分光;光触媒

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22H00344/
• Studies on nonlocal excited-state dynamics in semiconductors via novel computational-chemistry techniques

  Grant-in-Aid for Early-Career Scientists

  Basic Section 32010:Fundamental physical chemistry-related

  Kyoto University;Waseda University

  Hiroki Uratani

  From 01 Apr. 2021, To 31 Mar. 2024, Project Closed

  励起状態;半導体;ダイナミクス;量子化学;計算化学

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21K14591/
• Development and application of real-time simulation methods for dynamic exciton phenomena in molecular aggregates

  Grant-in-Aid for Transformative Research Areas (A)

  Transformative Research Areas, Section (II)

  Waseda University

  浦谷 浩輝

  From 10 Sep. 2021, To 31 Mar. 2023, Project Closed

  動的エキシトン;ダイナミクス;量子化学;シミュレーション;分子集合体;励起状態;時間発展;非断熱

  https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-21H05407/

Education

Teaching subject(s)

• From 01 Apr. 2024, To 31 Mar. 2025

  Quantum Chemistry II

  H406, Spring, Graduate School of Engineering, 1.5