Basic Information

Email Address

• Email Address

  isegawa.miho.5skyoto-u.ac.jp

Professional Memberships

• 日本化学会

Academic Degree

• 23 Mar. 2005

  京都大学修士（理学）
• 24 Sep. 2009

  京都大学博士（理学）

Academic Resume (Graduate Schools)

• 京都大学, 大学院理学研究科博士後期課程化学専攻, 修了
• 京都大学, 大学院理学研究科修士課程化学専攻, 修了

Academic Resume (Undergraduate School/Majors)

• 熊本大学, 理学部物質化学科, 卒業

Research History

• From Oct. 2024, To Present

  Kyoto University, 理学研究科, 研究員
• From May 2022, To Sep. 2024

  Kyushu University, International Institute for Carbon-Neutral Energy Research, Assistant Professor
• From Apr. 2020, To Apr. 2022

  Kyushu University, International Institute for Carbon-Neutral Energy Research, Researcher, Project Assistant Professor
• From Feb. 2018, To Mar. 2020

  Kyushu University, International Institute for Carbon-Neutral Energy Research, Assistant Professor
• From Jan. 2016, To Jan. 2018

  Kyoto University, Fukui Institute for Fundamental Chemistry, Researcher
• From Jun. 2014, To Dec. 2015

  Max Planck Institute, for Chemical Energy Conversion, Researcher
• From Mar. 2013, To May 2014

  Kyoto University, Fukui Institute for Fundamental Chemistry, Researcher
• From Jan. 2010, To Feb. 2013

  University of Minnesota, Department of Chemistry, Researcher

ID,URL

• J-Global ID

  202001010740905599

• Researcher number

  30710488

researchmap URL

• https://researchmap.jp/mihoisegawa

Research

Research Interests

• Computational Chemistry

Research Areas

• Nanotechnology/Materials, Inorganic and coordination chemistry, Computational Chemistry
• Nanotechnology/Materials, Energy chemistry, Computational Chemistry

Papers

• Electrochemical CO2 reduction by Mn-mesbpy complex: Tuning redox properties and mechanistic switching via ligand substitution

  Miho Isegawa

  Journal of Catalysis, Oct. 2025, Lead author, Corresponding author

  Access this paper :

  
• Pentagon‐Rich Caged Carbon Catalyst for the Oxygen Reduction Reaction in Acidic Electrolytes

  Guoping Chen; Miho Isegawa; Taro Koide; Yasuo Yoshida; Koji Harano; kenji Hayashida; Shusaku Fujita; Kotaro Takeyasu; Katsuhiko Ariga; Junji Nakamura

  Angewandte Chemie International Edition, 21 Sep. 2024, Peer-reviewed

  
• Metal- and ligand-substitution-induced changes in the kinetics and thermodynamics of hydrogen activation and hydricity in a dinuclear metal complex

  Miho Isegawa

  Dalton Transactions, Mar. 2024, Peer-reviewed, Lead author, Corresponding author

  
• Chemical modification of dimethylpolysiloxane for enhancement of CO₂ binding enthalpy

  Miho Isegawa

  Physical Chemistry Chemical Physics, 2023, Peer-reviewed, Lead author, Corresponding author

  
• Group 6 (Cr, Mo, W) and Group 7 (Mn, Re) bipyridyl tetracarbonyl complex for electrochemical CO2 conversion: DFT and DLPNO-CCSD(T) study for effects of the central metal on redox potential, thermodynamics, and kinetics

  Miho Isegawa

  Chemical Physics, Jan. 2023, Peer-reviewed, Lead author, Corresponding author

  
• Mechanism of Photocatalytic CO₂ Reduction by Iron Spin-Crossover Complex with Copper Photosensitizer

  Miho Isegawa

  Organometallics, 12 Dec. 2022, Peer-reviewed, Lead author, Corresponding author

  
• Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

  Sinjini Bhattacharjee; Miho Isegawa; Miquel Garcia-Ratés; Frank Neese; Dimitrios A. Pantazis

  Journal of Chemical Theory and Computation, 08 Mar. 2022, Peer-reviewed

  
• Hydrogen evolution, electron-transfer, and hydride-transfer reactions in a nickel–iron hydrogenase model complex: a theoretical study of the distinctive reactivities for the conformational isomers of nickel–iron hydride

  Miho Isegawa; Takahiro Matsumoto; Seiji Ogo

  Dalton Transactions, 2022, Peer-reviewed, Lead author, Corresponding author

  
• Photochemical conversion of CO2 to CO by a Re complex: theoretical insights into the formation of CO and HCO3− from an experimentally detected monoalkyl carbonate complex

  Miho Isegawa; Akhilesh K. Sharma

  RSC Advances, Nov. 2021, Peer-reviewed, Lead author, Corresponding author

  
• H2 activation by hydrogenase-inspired NiFe catalyst using frustrated Lewis pair: effect of buffer and halide ion in the heterolytic H–H bond cleavage

  Miho Isegawa; Takahiro Matsumoto; Seiji Ogo

  RSC Advances, Aug. 2021, Peer-reviewed, Lead author, Corresponding author

  
• Proton-Coupled Electron Transfer in Electrochemical Alanine Formation from Pyruvic Acid: Mechanism of Catalytic Reaction at the Interface between TiO₂ (101) and Water

  Miho Isegawa; Aleksandar Staykov; Miho Yamauchi

  The Journal of Physical Chemistry C, 17 Jun. 2021, Peer-reviewed, Lead author, Corresponding author

  
• [NiFe], [FeFe], and [Fe] hydrogenase models from isomers.

  Seiji Ogo; Takahiro Kishima; Takeshi Yatabe; Keishi Miyazawa; Ryunosuke Yamasaki; Takahiro Matsumoto; Tatsuya Ando; Mitsuhiro Kikkawa; Miho Isegawa; Ki-Seok Yoon; Shinya Hayami

  Science advances, Jun. 2020, Peer-reviewed

  
• Selective Oxidation of H2 and CO by Nilr Catalyst in Aqueous Solution: A DFT Mechanistic Study

  Miho Isegawa; Takahiro Matsumoto; Seiji Ogo

  INORGANIC CHEMISTRY, Jan. 2020, Peer-reviewed, Lead author, Corresponding author

  
• CO2 reduction by a Mn electrocatalyst in the presence of a Lewis acid: a DFT study on the reaction mechanism

  Miho Isegawa; Akhilesh K. Sharma

  SUSTAINABLE ENERGY & FUELS, Jul. 2019, Peer-reviewed, Lead author, Corresponding author

  
• Electron and Hydride Transfer in a Redox-Active NiFe Hydride Complex: A DFT Study

  Miho Isegawa; Akhilesh K. Sharma; Seiji Ogo; Keiji Morokuma

  ACS CATALYSIS, Nov. 2018, Peer-reviewed, Lead author, Corresponding author

  
• DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O-2 Activation by NiFe Complex

  Miho Isegawa; Akhilesh K. Sharma; Seiji Ogo; Keiji Morokuma

  ORGANOMETALLICS, May 2018, Peer-reviewed, Lead author, Corresponding author

  
• Copper-Catalyzed Enantioselective Boron Conjugate Addition: DFT and AFIR Study on Different Selectivities of Cu(I) and Cu(II) Catalysts

  Miho Isegawa; W. M. C. Sameera; Akhilesh K. Sharma; Taku Kitanosono; Masako Kato; Shu Kobayashi; Keiji Morokuma

  ACS CATALYSIS, Aug. 2017, Peer-reviewed, Lead author

  
• Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

  Miho Isegawa; Frank Neese; Dimitrios A. Pantazis

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, May 2016, Peer-reviewed, Lead author

  
• Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin-Flip Time-Dependent Density Functional Study

  Miho Isegawa; Keiji Morokuma

  JOURNAL OF PHYSICAL CHEMISTRY A, May 2015, Peer-reviewed, Lead author

  
• Complete active space second order perturbation theory (CASPT2) study of N(D-2) + H2O reaction paths on D-1 and D-0 potential energy surfaces: Direct and roaming pathways

  Miho Isegawa; Fengyi Liu; Satoshi Maeda; Keiji Morokuma

  JOURNAL OF CHEMICAL PHYSICS, Oct. 2014, Peer-reviewed, Lead author

  
• Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

  Bo Wang; Ke R. Yang; Xuefei Xu; Miho Isegawa; Hannah R. Leverentz; Donald G. Truhlar

  ACCOUNTS OF CHEMICAL RESEARCH, Sep. 2014, Peer-reviewed

  
• Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

  Miho Isegawa; Fengyi Liu; Satoshi Maeda; Keiji Morokuma

  JOURNAL OF CHEMICAL PHYSICS, Jun. 2014, Peer-reviewed, Lead author

  
• Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes

  Miho Isegawa; Satoshi Maeda; Dean J. Tantillo; Keiji Morokuma

  CHEMICAL SCIENCE, 2014, Peer-reviewed, Lead author

  
• Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

  Miho Isegawa; Donald G. Truhlar

  JOURNAL OF CHEMICAL PHYSICS, Apr. 2013, Peer-reviewed, Lead author

  
• Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

  Miho Isegawa; Bo Wang; Donald G. Truhlar

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Mar. 2013, Peer-reviewed, Lead author

  
• Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

  Miho Isegawa; Luke Fiedler; Hannah R. Leverentz; Yingjie Wang; Santhanamoorthi Nachimuthu; Jiali Gao; Donald G. Truhlar

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Jan. 2013, Peer-reviewed, Lead author

  
• Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

  Ruifang Li; Roberto Peverati; Miho Isegawa; Donald G. Truhar

  JOURNAL OF PHYSICAL CHEMISTRY A, Jan. 2013, Peer-reviewed

  
• Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

  Miho Isegawa; Roberto Peverati; Donald G. Truhlar

  JOURNAL OF CHEMICAL PHYSICS, Dec. 2012, Peer-reviewed, Lead author

  
• Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

  Miho Isegawa; Jiali Gao; Donald G. Truhlar

  JOURNAL OF CHEMICAL PHYSICS, Aug. 2011, Peer-reviewed, Lead author

  
• Polarizable Force Field for Protein with Charge Response Kernel

  Miho Isegawa; Shigeki Kato

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Oct. 2009, Peer-reviewed, Lead author

  
• Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method

  Miho Isegawa; Shigeki Kato

  JOURNAL OF CHEMICAL PHYSICS, Dec. 2007, Peer-reviewed, Lead author

  

Misc.

• 炭素-ホウ素結合生成における一価及び二価の銅触媒の反応機構の比較

  伊勢川美穂; SAMEERA WMC; SHARMA Akhilesh; 北之園拓; 小林修; 諸熊奎治

  分子科学討論会講演プログラム&要旨(Web), 2016

  

Presentations

• Uncovering Residue Contributions Along the Reaction Coordinate in Phosphotriesterase Catalysis via RWFE-QM/MM Free-Energy Decomposition

  伊勢川美穂; 林重彦

  学術変革領域研究(A)「タンパク質機能のポテンシャルを解放する生成的デザイン学」領域会議 京都, 21 Apr. 2026

  
• Reaction-Coordinate-Dependent Enzyme Dynamics During Catalysis of Paraoxon Hydrolysis by Phosphotriesterase

  伊勢川美穂, 林重彦

  学術変革領域研究(A)「タンパク質機能のポテンシャルを解放する生成的デザイン学」領域会議 淡路, 08 Dec. 2025

  
• 高精度HAT反応障壁予測: DLPNO-CCSD(T) 反応エネルギーとスピン密度を特徴量とした決定木ML

  伊勢川美穂

  日本コンピューター化学会, 岐阜, 07 Nov. 2025

  
• Elucidating the Determinants of Catalytic Efficiency in Wild-Type and Engineered Phosphotriesterases

  Miho Isegawa; Shigehiko Hayashi

  学術変革領域研究(A)「タンパク質機能のポテンシャルを解放する生成的デザイン学」領域会議 姫路, 17 Jun. 2025

  
• グラフェン量子ドットにおけるスピン密度とO2吸着の相関

  伊勢川 美穂; Guoping Chen; 小出 太郎; 中村 潤児

  凝縮系の理論化学 那覇, 10 Mar. 2025

  
• Correlation between Spin Density and O2 Binding Thermodynamics in Graphene Quantum Dots

  伊勢川 美穂

  基盤S会議 「窒素ドープカーボン触媒の機能解明とエネルギー材料への応用」, 30 Aug. 2024

  
• Mechanism of Photocatalytic CO2 Reduction by Iron Spin-Crossover Complex with Copper Photosensitizer

  Miho Isegawa

  九州大学 エネルギーウィーク, 29 Jan. 2024

  
• Mechanism of Photocatalytic CO2 Reduction by Iron Spin-Crossover Complex with Copper Photosensitizer

  Miho Isegawa

  Poster Session at WPI Academy Site Visit, 05 Dec. 2023

  
• TEOA 存在下でのRe錯体によるCO2還元: COとHCO3–生成経路の予測

  伊勢川美穂

  日本コンピューター化学会, 長野, 25 Nov. 2022

  
• DFT Study on Hydrogen activation/production by Bio-inspired Catalyst

  伊勢川 美穂

  筑波大学/九州大学 セミナー, Jul. 2022

  
• Chemical Modification of PDMS for Enhancement of CO2 Binding Enthalpy

  伊勢川美穂

  NEDO会議 「ビヨンド・ゼロ”社会実現に向けたCO2循環システムの研究開発」札幌, 27 Nov. 2021

  
• Electrochemical Alanine Formation at Interface between TiO2 (101) and Water from Biomass-Derived Pyruvic Acid, Institute Interest Seminar Series

  Miho Isegawa

  Institute Interest Seminar Series, I2CNER, 16 Sep. 2020

  
• DFT Study on the mechanism of H2 oxidation by Bio-inspired Binuclear Catalyst

  Miho Isegawa

  4th International Conference on Catalysis and Chemical Engineering, Los Angeles, USA, 25 Feb. 2020

  
• The Role of TEOA in Photocatalytic Conversion of CO2 to CO by Re Complex: A DFT Study

  Miho Isegawa

  Institute Interest Seminar Series, I2CNER, 19 Nov. 2019

  
• ニッケルーイリジウム錯体による水中での水素および一酸化炭素の選択的酸化: DFT計算による触媒反応機構の研究

  伊勢川美穂; 小江誠司

  第13回分子科学討論会, 名古屋, 18 Sep. 2019

  
• DFT mechanistic study on small molecule activation by homogeneous catalyst

  Miho Isegawa

  Institute Interest Seminar Series, I2CNER, 01 Apr. 2019

  
• 低過電圧で進行するマンガン電気触媒によるCO2還元反応: DFT計算によるルイス酸存在下での反応プロセスの解明

  伊勢川美穂; Akhilesh K. Sharma

  分子科学討論会, 福岡, 13 Sep. 2018

  
• DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O2 Activation by NiFe Complex

  Miho Isegawa; Akhilesh K. Sharma; Seiji Ogo; Keiji Morokuma

  43rd International Conference on Coordination Chemistry, 仙台, 03 Aug. 2018

  
• DFT investigation on H2 and O2 activation by bio-inspired NiFe complexes

  Miho Isegawa

  Institute Interest Seminar Series, I2CNER, 14 Jun. 2018

  
• DFT Study on Fe(IV)-Peroxo Formation and H-Atom Transfer Triggered O2 Activation in a Bio-Inspired Model of [NiFe]Hydrogenase

  Miho Isegawa

  I2CNER International Workshop, 福岡, 02 Feb. 2018

  
• 炭素ーホウ素結合生成における一価及び二価の銅触媒の反応機構の比較

  伊勢川美穂; W. M. C. Sameera; A. K. Sharma; 小林修; 諸熊奎治

  理論化学討論会, 神戸, 16 May 2017

  
• Enantioselective Copper Catalyzed Boron Conjugate Addition: DFT Study on Mechanistic Difference in Copper(I) and Copper(II) Catalysis

  伊勢川美穂; W. M. C. Sameera; Akhilesh K. Sharma; 北之園拓; 小林修; 諸熊奎治

  感応性化学種が拓く新物質科学, 第二回国際シンポジウム, 広島, 07 Mar. 2017

  
• DFT investigation for activation process of dioxygen by a model of [NiFe] hydrogenase

  伊勢川美穂; W. M. C. Sameera; A. K. Sharma; 小江誠司; 諸熊奎治

  福井謙一記念研究センターシンポジウム, 京都, 17 Jan. 2017

  
• Mechanistic difference of Cu(I) and Cu(II) catalysis in C-B bond formation

  Miho Isegawa; W. M. C. Sameera; Akhilesh Sharma; Taku Kitanosono; Shu Kobayashi; Keiji Morokuma

  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, Kyoto, 26 Oct. 2016

  
• Construction of Basis Set of 3d-Transition Metals Sc-Zn for F12 Explicitly Correlated Methods

  Miho Isegawa; Robert Izsak; Frank Neese; Dimitrios A. Pantazis

  福井謙一記念研究センターシンポジウム, 京都, 05 Feb. 2016

  
• Ionization energies and aqueous redox potentials of organic molecules: comparison of DFT, correlated ab initio theory and pair natural orbital approaches

  Miho Isegawa; Frank Neese; Dimitrios Pantazis

  Resolve, University of Bochum, Germany, Dec. 2014

  
• ニトロメタンの光解離: ab initio 計算による反応経路の探索

  伊勢川 美穂; Liu Fengyi; 前田 理; 諸熊 奎治

  第7回分子科学討論会, 京都, 27 Sep. 2013

  
• Incorporation of charge transfer into the explicit polarization (X-Pol) potential by grand canonical DFT

  M. Isegawa; H. Leverentz; J. Gao; D. G. Truhlar

  WATOC-2011, Santiago de Compostela, Spain, 17 Jul. 2011

  
• CRK を用いたタンパク質分極力場の開発 溶液中オリゴペプチドの MD 計算への応用

  伊勢川美穂; 加藤重樹

  日本コンピュータ化学会, 東京, 22 May 2008

  
• Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Møller–Plesset perturbation method

  Miho Isegawa; Shigeki Kato

  The XIIth International Congress of Quantum Chemistry, Kyoto

  
• Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Møller–Plesset perturbation method

  Miho Isegawa; Shigeki Kato

  Sanibel Symposium, St. Simons Island, Georgia, USA

  

External funds: Kakenhi

• Elucidation of the reaction mechanism and proposal of design guidelines for highly efficient CO2 reduction using 3d transition metal photocatalysts

  Grant-in-Aid for Scientific Research (C)

  Basic Section 36020:Energy-related chemistry

  Kyushu University

  Miho Iseagwa

  From 01 Apr. 2018, To 31 Mar. 2025, Project Closed

  光触媒;CO2還元;DFT;酸化還元;反応メカニズム;DFT計算;メカニズム解明;酸化還元状態;光増感剤;長波長吸収;UV-Vis吸収スペクトル;酸化還元電位;量子化学計算;密度汎関数法;電極触媒;スペクトル;化学反応メカニズム;材料設計;二酸化炭素削減;触媒;電子状態;電気触媒;二酸化炭素の還元;電子状態理論;金属錯体;不均一系触媒;反応経路;均一系触媒反応;反応機構

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-18K05297/
• 微小な付加電位でCO2還元を行う分子性電気触媒の配位子設計: MOFへの応用

  Grant-in-Aid for Scientific Research (C)

  Basic Section 36020:Energy-related chemistry

  Kyushu University

  伊勢川 美穂

  From 01 Apr. 2022, To 31 Mar. 2025, Granted

  光触媒;MOF;DFT計算;触媒活性;水素;二酸化炭素;有機金属フレームワーク;CO2還元;水素生成;ヒドリド錯体;量子化学計算;材料設計;酸化還元

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22K05298/

Academic, Social Contribution

Academic Contribution

• 査読

  Peer review

  Journal of organic chemistry (ACS), From Jun. 2024

  
• 査読

  Peer review

  ChemPhysChem (Wiley), From May 2024

  
• 査読

  Peer review

  Inorganics (MDPI), From May 2024

  
• 査読

  Peer review

  Journal of physical chemistry (ACS), From Dec. 2023