Basic Information

Email Address

• Email Address

  nanba.yusuke.7kkyoto-u.ac.jp

Professional Memberships

• From Apr. 2024, To Present

  Society of Computer Chemistry, Japan
• From Dec. 2020, To Present

  電気化学会
• From Nov. 2016, To Present

  日本化学会
• From May 2015, To Present

  触媒学会
• From Sep. 2012, To Present

  日本放射光学会
• From Jul. 2007, To Present

  日本物理学会

Academic Degree

• 25 Mar. 2009

  岡山大学修士（理学）
• 23 Mar. 2012

  岡山大学博士（理学）

Academic Resume (Graduate Schools)

• 岡山大学, 大学院自然科学研究科博士後期課程先端基礎科学専攻, 修了
• 岡山大学, 大学院自然科学研究科修士課程数理物理科学専攻, 修了

Academic Resume (Undergraduate School/Majors)

• 岡山大学, 理学部物理学科, 卒業

Research History

• From Jul. 2025, To Present

  Kyoto University, Graduate School of Science Division of Chemistry, Research Initiative for Supra-Materials
• From Apr. 2025, To Jul. 2025

  Shinshu University, Institute for Aqua Regeneration, Postdoctoral Research Fellow
• From Apr. 2020, To Mar. 2025

  Shinshu University, Research Initiative for Supra-Materials, Postdoctoral Research Fellow
• From Apr. 2019, To Mar. 2020

  国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, ポスドク研究員
• From Apr. 2018, To Mar. 2019

  国立研究開発法人物質・材料研究機構, ナノ材料科学研究拠点, ポスドク研究員
• From Mar. 2015, To Mar. 2018

  九州大学, 稲盛フロンティア研究センター, 学術研究員
• From Apr. 2012, To Feb. 2015

  産業技術総合研究所, エネルギー技術研究部門, 特別研究員

ID,URL

• ORCID ID

  0000-0002-1692-4465

• J-Global ID

  202301015377691127

• Researcher number

  20914336

researchmap URL

• https://researchmap.jp/yusukenanba

Research

Papers

• Predicting CO Adsorption on Multi-elemental Alloy through Machine Learning Analysis of Ternary Components

  Susan Menez ASPERA; Gerardo VALADEZ HUERTA; Yusuke NANBA; Kaoru HISAMA; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan, 2025

  
• Scalable density of states prediction in nanoalloys via machine learning

  Yusuke Nanba; Michihisa Koyama

  Materials Today Communications, Dec. 2025, Peer-reviewed, Lead author, Corresponding author

  
• Universal neural network potential study of the Pt/CO heterogeneous catalytic system

  Gerardo Valadez Huerta; Yusuke Nanba; Michihisa Koyama

  Surfaces and Interfaces, Jun. 2025

  
• Physical Significance of Descriptors to Predict the Band Center of High‐Entropy Nanoalloys

  Yusuke Nanba; Michihisa Koyama

  Journal of Computational Chemistry, 30 Mar. 2025, Peer-reviewed, Lead author, Corresponding author

  
• Element-specific descriptors to predict the stability of binary nanoalloys

  Yusuke Nanba; Michihisa Koyama

  Computational Materials Science, Jan. 2025, Peer-reviewed, Lead author, Corresponding author

  
• Elucidation of the Co4+ state with strong charge-transfer effects in charged LiCoO2 by resonant soft X-ray emission spectroscopy at the Co L3 edge.

  Daisuke Asakura; Takaaki Sudayama; Yusuke Nanba; Eiji Hosono; Hisao Kiuchi; Kosuke Yamazoe; Jun Miyawaki; Yoshihisa Harada; Atsuo Yamada; Ru-Pan Wang; Frank M F de Groot

  Physical chemistry chemical physics : PCCP, 18 Dec. 2024

  
• Extended Unit Cell Model Employing Two Vectors for Crystal Structure Analysis in IrPd Nanoparticles for Catalysis

  Hirotaka Ashitani; Shogo Kawaguchi; Kohei Kusada; Yusuke Nanba; Susan Meñez Aspera; Michihisa Koyama; Naomi Kawamura; Hiroshi Kitagawa; Osami Sakata

  ACS Applied Nano Materials, 25 Oct. 2024

  
• Facilitation of Pd–Ru Mixing in Nanoalloys of Immiscible Palladium and Ruthenium by NO Adsorption

  Yusuke Nanba; Masaaki Haneda; Michihisa Koyama

  The Journal of Physical Chemistry C, 12 Sep. 2024, Peer-reviewed, Lead author, Corresponding author

  
• Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model

  Susan Menez ASPERA; Gerardo Valadez HUERTA; Yusuke NANBA; Kaoru HISAMA; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan, 2024

  
• Machine Learning-Based Approaches in Nanoparticle Catalysis

  Gerardo Valadez Huerta; Kaoru Hisama; Yusuke Nanba; Michihisa Koyama

  Comprehensive Computational Chemistry, 2024

  
• Molybdenum–Ruthenium–Carbon Solid-Solution Alloy Nanoparticles: Can They Be Pseudo-Technetium Carbide?

  Shinya Okazoe; Kohei Kusada; Yukihiro Yoshida; Mitsuhiko Maesato; Tomokazu Yamamoto; Takaaki Toriyama; Syo Matsumura; Shogo Kawaguchi; Yoshiki Kubota; Yusuke Nanba; Susan Meñez Aspera; Michihisa Koyama; Hiroshi Kitagawa

  Journal of the American Chemical Society, 08 Nov. 2023

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• Implementation of Wang-Landau Algorithm for Probing Thermodynamic Stable Configuration of Multi-Element Materials and Application to Multinary Alloy Nanoparticles

  Yusuke NANBA; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan -International Edition, 20 Jul. 2023, Peer-reviewed, Lead author, Corresponding author

  
• CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential

  Ayako TAMURA; Gerardo VALADEZ HUERTA; Yusuke NANBA; Kaoru HISAMA; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan, 22 Jun. 2023

  
• On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling

  Tien Quang NGUYEN; Yusuke NANBA; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan, 16 May 2023

  
• Operando resonant soft X-ray emission spectroscopy of the LiMn2O4 cathode using an aqueous electrolyte solution

  Daisuke Asakura; Yusuke Nanba; Hideharu Niwa; Hisao Kiuchi; Jun Miyawaki; Masashi Okubo; Hirofumi Matsuda; Yoshihisa Harada; Eiji Hosono

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Aug. 2022

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

  Jiayi Tang; Okkyun Seo; David S. Rivera Rocabado; Takanori Koitaya; Susumu Yamamoto; Yusuke Nanba; Chulho Song; Jaemyung Kim; Akitaka Yoshigoe; Michihisa Koyama; Shun Dekura; Hirokazu Kobayashi; Hiroshi Kitagawa; Osami Sakata; Iwao Matsuda; Jun Yoshinobu

  Applied Surface Science, Jun. 2022

  
• Phase Control of Solid-Solution Nanoparticles beyond the Phase Diagram for Enhanced Catalytic Properties

  Dongshuang Wu; Kohei Kusada; Susan Meñez Aspera; Hiroshi Nakanishi; Yanna CHEN; Okkyun SEO; Chulho Song; Jaemyung Kim; Satoshi Hiroi; Osami Sakata; Tomokazu Yamamoto; Syo Matsumura; Yusuke Nanba; Michihisa Koyama; Naoki Ogiwara; Shogo Kawaguchi; Yoshiki Kubota; Hiroshi Kitagawa

  ACS Materials Au, 09 Mar. 2022

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• Noble-Metal High-Entropy-Alloy Nanoparticles: Atomic-Level Insight into the Electronic Structure

  Dongshuang Wu; Kohei Kusada; Yusuke Nanba; Michihisa Koyama; Tomokazu Yamamoto; Takaaki Toriyama; Syo Matsumura; Okkyun SEO; Ibrahima Gueye; Jaemyung Kim; Loku Singgapulige Rosantha Kumara; Osami Sakata; Shogo Kawaguchi; Yoshiki Kubota; Hiroshi Kitagawa

  Journal of the American Chemical Society, 02 Mar. 2022

  
• Shape stability and electronic structure of Pt3M (M = Co or Ni) alloy nanoparticles

  Yusuke Nanba; Michihisa Koyama

  Computational Materials Science, Feb. 2022, Peer-reviewed, Lead author, Corresponding author

  
• Thermodynamic stability of Pd–Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang–Landau sampling

  Yusuke Nanba; Michihisa Koyama

  Physical Chemistry Chemical Physics, 2022, Peer-reviewed, Lead author, Corresponding author

  
• Thermodynamic Stabilities of PdRuM (M = Cu, Rh, Ir, Au) Alloy Nanoparticles Assessed by Wang–Landau Sampling Combined with DFT Calculations and Multiple Regression Analysis

  Yusuke Nanba; Michihisa Koyama

  Bulletin of the Chemical Society of Japan, 15 Oct. 2021, Peer-reviewed, Lead author, Corresponding author

  
• Density Functional Theory and Machine Learning Description and Prediction of Oxygen Atom Chemisorption on Platinum Surfaces and Nanoparticles

  David Samuel Rivera Rocabado; Yusuke Nanba; Michihisa Koyama

  ACS Omega, 13 Jul. 2021

  
• Highly Stable and Active Solid‐Solution‐Alloy Three‐Way Catalyst by Utilizing Configurational‐Entropy Effect

  Kohei Kusada; Dongshuang Wu; Yusuke Nanba; Michihisa Koyama; Tomokazu Yamamoto; Xuan Quy Tran; Takaaki Toriyama; Syo Matsumura; Ayano Ito; Katsutoshi Sato; Katsutoshi Nagaoka; Okkyun Seo; Chulho Song; Yanna Chen; Natalia Palina; Loku Singgappulige Rosantha Kumara; Satoshi Hiroi; Osami Sakata; Shogo Kawaguchi; Yoshiki Kubota; Hiroshi Kitagawa

  Advanced Materials, Apr. 2021

  
• An Element-Based Generalized Coordination Number for Predicting the Oxygen Binding Energy on Pt3M (M = Co, Ni, or Cu) Alloy Nanoparticles

  Yusuke Nanba; Michihisa Koyama

  ACS Omega, 02 Feb. 2021, Peer-reviewed, Lead author, Corresponding author

  
• First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems

  Gerardo VALADEZ HUERTA; Yusuke NANBA; Nor Diana Binti ZULKIFLI; David Samuel RIVERA ROCABADO; Takayoshi ISHIMOTO; Michihisa KOYAMA

  Journal of Computer Chemistry, Japan, 2021

  
• Electronic structure and phase stability of Pt3M (M = Co, Ni, and Cu) bimetallic nanoparticles

  David S. Rivera Rocabado; Yusuke Nanba; Michihisa Koyama

  COMPUTATIONAL MATERIALS SCIENCE, Nov. 2020

  
• NO Adsorption on 4d and 5d Transition-Metal (Rh, Pd, Ag, Ir, and Pt) Nanoparticles: Density Functional Theory Study and Supervised Learning

  Yusuke Nanba; Michihisa Koyama

  The Journal of Physical Chemistry C, 21 Nov. 2019, Peer-reviewed, Lead author, Corresponding author

  
• A CO Adsorption Site Change Induced by Copper Substitution in a Ruthenium Catalyst for Enhanced CO Oxidation Activity

  Bo Huang; Hirokazu Kobayashi; Tomokazu Yamamoto; Takaaki Toriyama; Syo Matsumura; Yoshihide Nishida; Katsutoshi Sato; Katsutoshi Nagaoka; Masaaki Haneda; Wei Xie; Yusuke Nanba; Michihisa Koyama; Fenglong Wang; Shogo Kawaguchi; Yoshiki Kubota; Hiroshi Kitagawa

  Angewandte Chemie International Edition, 18 Feb. 2019

  
• Mn 2p resonant X-ray emission clarifies the redox reaction and charge-transfer effects in LiMn2O4

  Daisuke Asakura; Yusuke Nanba; Eiji Hosono; Masashi Okubo; Hideharu Niwa; Hisao Kiuchi; Jun Miyawaki; Yoshihisa Harada

  Physical Chemistry Chemical Physics, 2019

  
• Operando soft X-ray emission spectroscopy of the Fe₂O₃ anode to observe the conversion reaction

  Daisuke Asakura; Yusuke Nanba; Masashi Okubo; Hideharu Niwa; Hisao Kiuchi; Jun Miyawaki; Masaharu Oshima; Eiji Hosono; Yoshihisa Harada

  Physical Chemistry Chemical Physics, 2019

  
• Electronic origin of hydrogen storage in MOF-covered palladium nanocubes investigated by synchrotron X-rays

  Yanna Chen; Osami Sakata; Yusuke Nanba; Loku Singgappulige Rosantha Kumara; Anli Yang; Chulho Song; Michihisa Koyama; Guangqin Li; Hirokazu Kobayashi; Hiroshi Kitagawa

  Communications Chemistry, 09 Oct. 2018

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• Solid-Solution Alloy Nanoparticles of the Immiscible Iridium–Copper System with a Wide Composition Range for Enhanced Electrocatalytic Applications

  Fenglong Wang; Kohei Kusada; Dongshuang Wu; Tomokazu Yamamoto; Takaaki Toriyama; Syo Matsumura; Yusuke Nanba; Michihisa Koyama; Hiroshi Kitagawa

  Angewandte Chemie - International Edition, Apr. 2018

  
• Solid-Solution Alloy Nanoparticles of the Immiscible Ir-Cu System with a Wide Composition Range for Enhanced Electrocatalytic Applications

  Fenglong Wang; Kohei Kusada; Dongshuang Wu; Tomokazu Yamamoto; Takaaki Toriyama; Syo Matsumura; Yusuke Nanba; Michihisa Koyama; Hiroshi Kitagawa

  Angewandte Chemie, Feb. 2018

  
• Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L 3-edge Soft X-ray Emission Spectra

  Daisuke Asakura; Yusuke Nanba; Yuki Makinose; Hirofumi Matsuda; Per-Anders Glans; Jinghua Guo; Eiji Hosono

  ChemPhysChem, Feb. 2018

  
• Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

  Yusuke Nanba; Takayoshi Ishimoto; Michihisa Koyama

  The Journal of Physical Chemistry C, 14 Dec. 2017, Peer-reviewed, Lead author, Corresponding author

  
• Theoretical Study of the Hydrogen Absorption Mechanism into a Palladium Nanocube Coated with a Metal–Organic Framework

  Yusuke Nanba; Tatsuki Tsutsumi; Takayoshi Ishimoto; Michihisa Koyama

  The Journal of Physical Chemistry C, 13 Jul. 2017, Peer-reviewed, Lead author, Corresponding author

  
• Investigation of the relationship between the cycle performance and the electronic structure in LiAlxMn2−xO4 (x = 0 and 0.2) using soft X-ray spectroscopy

  Daisuke Asakura; Yusuke Nanba; Yuki Makinose; Hirofumi Matsuda; Eiji Hosono

  Physical Chemistry Chemical Physics, 2017

  
• Correlation between the O 2p Orbital and Redox Reaction in LiMn0.6Fe0.4PO4Nanowires Studied by Soft X-ray Absorption

  Daisuke Asakura; Eiji Hosono; Masashi Okubo; Yusuke Nanba; Haoshen Zhou; Per-Anders Glans; Jinghua Guo

  ChemPhysChem, 09 Nov. 2016

  
• First-Principles Study on Alloy Nanoparticles for Polymer Electrolyte Fuel Cell Catalyst

  Y. Nanba; D. S. Rivera Rocabado; T. Ishimoto; M. Koyama

  ECS Transactions, Sep. 2016, Lead author

  
• Material/element-dependent fluorescence-yield modes on soft X-ray absorption spectroscopy of cathode materials for Li-ion batteries

  Daisuke Asakura; Eiji Hosono; Yusuke Nanba; Haoshen Zhou; Jun Okabayashi; Chunmei Ban; Per-Anders Glans; Jinghua Guo; Takashi Mizokawa; Gang Chen; Andrew J. Achkar; David G. Hawthron; Thomas Z. Regier; Hiroki Wadati

  AIP Advances, Mar. 2016

  
• Redox Potential Paradox in NaxMO2 for Sodium-Ion Battery Cathodes

  Yusuke Nanba; Tatsumi Iwao; Benoit Mortemard de Boisse; Wenwen Zhao; Eiji Hosono; Daisuke Asakura; Hideharu Niwa; Hisao Kiuchi; Jun Miyawaki; Yoshihisa Harada; Masashi Okubo; Atsuo Yamada

  Chemistry of Materials, 03 Feb. 2016, Peer-reviewed, Lead author

  
• Charge/discharge mechanism of a new Co-doped Li2O cathode material for a rechargeable sealed lithium-peroxide battery analyzed by X-ray absorption spectroscopy

  Yoshiyuki Ogasawara; Mitsuhiro Hibino; Hiroaki Kobayashi; Tetsuichi Kudo; Daisuke Asakura; Yusuke Nanba; Eiji Hosono; Naoka Nagamura; Yuta Kitada; Itaru Honma; Masaharu Oshima; Shin-ichi Okuoka; Hironobu Ono; Koji Yonehara; Yasutaka Sumida; Noritaka Mizuno

  Journal of Power Sources, Aug. 2015

  
• Operando soft x-ray emission spectroscopy of LiMn2O4 thin film involving Li–ion extraction/insertion reaction

  Daisuke Asakura; Eiji Hosono; Hideharu Niwa; Hisao Kiuchi; Jun Miyawaki; Yusuke Nanba; Masashi Okubo; Hirofumi Matsuda; Haoshen Zhou; Masaharu Oshima; Yoshihisa Harada

  Electrochemistry Communications, Jan. 2015

  
• Distinguishing between High- and Low-Spin States for Divalent Mn in Mn-Based Prussian Blue Analogue by High-Resolution Soft X-ray Emission Spectroscopy

  Daisuke Asakura; Yusuke Nanba; Masashi Okubo; Yoshifumi Mizuno; Hideharu Niwa; Masaharu Oshima; Haoshen Zhou; Kozo Okada; Yoshihisa Harada

  The Journal of Physical Chemistry Letters, 05 Nov. 2014

  
• Anisotropic charge-transfer effects in the asymmetric Fe(CN)5NO octahedron of sodium nitroprusside: a soft X-ray absorption spectroscopy study

  Yu̅suke Nanba; Daisuke Asakura; Masashi Okubo; Haoshen Zhou; Kenta Amemiya; Kozo Okada; Per-Anders Glans; Catherine A . Jenkins; Elke Arenholz; Jinghua Guo

  Phys. Chem. Chem. Phys., 2014, Peer-reviewed, Lead author

  
• Li-ion and Na-ion insertion into size-controlled nickel hexacyanoferrate nanoparticles

  Carissa H. Li; Yūsuke Nanba; Daisuke Asakura; Masashi Okubo; Daniel R. Talham

  RSC Advances, 2014

  
• Sm 4fElectronic State of Heavy Fermion Compound SmOs4Sb12by Theory of High-Energy Spectroscopy

  Yūsuke Nanba; Masaichiro Mizumaki; Kozo Okada

  Journal of the Physical Society of Japan, Oct. 2013, Peer-reviewed, Lead author, Corresponding author

  
• Observation of π backbonding features appearing in Fe 2p X-ray absorption spectra and Fe 1s-4p-1s resonant X-ray emission spectra of RbMn[Fe(CN)6]

  Yoshinori Kitajima; Yūsuke Nanba; Masayuki Tanaka; Yuji Koga; Akihiro Ueno; Kosuke Nakagawa; Hiroko Tokoro; Shin-ichi Ohkoshi; Toshiaki Iwazumi; Kozo Okada; Yasuhito Isozumi

  Journal of Physics: Conference Series, 22 Apr. 2013, Peer-reviewed

  
• Configuration-Interaction Full-Multiplet Calculation to Analyze the Electronic Structure of a Cyano-Bridged Coordination Polymer Electrode

  Yu̅suke Nanba; Daisuke Asakura; Masashi Okubo; Yoshifumi Mizuno; Tetsuichi Kudo; Haoshen Zhou; Kenta Amemiya; Jinghua Guo; Kozo Okada

  The Journal of Physical Chemistry C, Nov. 2012, Peer-reviewed, Lead author

  
• Theory of Fe and Mn 2p X-ray absorption for RbMn[Fe(CN)6]

  Yūsuke Nanba; Kozo Okada

  Journal of Electron Spectroscopy and Related Phenomena, Aug. 2012, Peer-reviewed, Lead author, Corresponding author

  
• Charge Transfer Effects on Fe 2pX-ray Photoemission of RbMn[Fe(CN)6], K3Fe(CN)6, and K4Fe(CN)6

  Yūsuke Nanba; Kozo Okada

  Journal of the Physical Society of Japan, Jul. 2011, Peer-reviewed, Lead author, Corresponding author

  
• Competition between Backbonding and Electron Correlation in Fe Cyanides

  Yūsuke Nanba; Kozo Okada

  Journal of the Physical Society of Japan, Nov. 2010, Peer-reviewed, Lead author, Corresponding author

  

Misc.

• 配置エントロピー効果を用いた高活性高耐久性を示す固溶ナノ合金三元触媒の開発

  草田康平; 草田康平; WU Dongshuang; 難波優輔; 古山通久; 山本知一; XUAN Quy Tran; 鳥山誉亮; 松村晶; 佐藤勝俊; 佐藤勝俊; 永岡勝俊; 北川宏

  触媒討論会討論会A予稿集(CD-ROM), 2021

  

Presentations

• Implementation of Wang-Landau Algorithm for Probing Thermodynamic Stable Configuration of Multi-Element Materials and Application to Multinary Alloy Nanoparticles

  Yusuke Nanba; Michihisa Koyama

  日本コンピュータ化学会2024春季大会, 07 Jun. 2024, Invited

  

Awards

• 07 Jun. 2024

  日本コンピュータ化学会2023年度吉田賞（論文賞）

External funds: Kakenhi

• リチウム分布由来のエントロピー効果に基づく二次電池正極材料の反応機構の体系的解明

  Grant-in-Aid for Scientific Research (C)

  Basic Section 26010:Metallic material properties-related

  Kyoto University

  難波 優輔

  From 01 Apr. 2026, To 31 Mar. 2029, Granted

  第一原理計算・材料設計シミュレーション;拡散・相変態・状態図

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-26K07999/