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Introduction

We aim to deeply understand various chemical phenomena and design better materials by utilizing computers. In particular, we focus on catalysts and luminescent materials, developing simulation methods and conducting applied calculations. Additionally, we are working on developing systems to predict material properties using machine learning.

Achievements

■Data Science and Chemistry
・Research Objective: Development of monomer-pair descriptors for accurate copolymer property prediction using machine learning
- Title: CopDDB: a descriptor database for copolymers and its applications to machine learning, Yoshimura Takayoshi, Kato Hiromoto, Oikawa Shunto, Inagaki Taichi, Asano Shigehito, Sugawara Tetsunori, Miyao Tomoyuki, Matsubara Takamitsu, Ajiro Hiroharu, Fujii Mikiya, Ohnishi Yuya, Hatanaka Miho （Digital Discovery） 4 （ 1 ） 195-203 Jan. 2025
・Research Objective: Identification of key factors governing the luminescence intensities of cyclometalated iridium(III) complexes through the integration of density functional theory (DFT) with machine learning techniques
- Title: Insights into the Luminescence Quantum Yields of Cyclometalated Iridium(III) Complexes: A Density Functional Theory and Machine Learning Approach, Hatanaka Miho, Kato Hiromoto, Sakai Minami, Kariya Kosuke, Nakatani Shunsuke, Yoshimura Takayoshi, Inagaki Taichi （The Journal of Physical Chemistry A） 127 （ 36 ） 7630-7637 Sep. 2023
■Quantum Chemistry and Computational Methods
・Research Objective: Development of a molecular geometry optimization algorithm for noisy intermediate-scale quantum (NISQ) computers
- Title: Exploration of the Global Minimum and Conical Intersection with Bayesian Optimization, Somaki Riho, Inagaki Taichi, Hatanaka Miho（Molecular Informatics） 44 （ 2 ）e202400041 Feb. 2025
・Research Objective: Design and evaluation of a computational strategy for excited-state calculations on NISQ devices
- Title: Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints, Gocho Shigeki, Nakamura Hajime, Kanno Shu, Gao Qi, Kobayashi Takao, Inagaki Taichi, Hatanaka Miho （npj Computational Materials） 9 （ 1 ） Jan. 2023
・Research Objective: Development of an approximate method to elucidate quenching mechanisms in lanthanide luminescent materials
- Title: Exploring the reaction coordinates for f-f emission and quenching of lanthanide complexes – thermo-sensitivity of terbium(III) luminescence, Hatanaka Miho, Morokuma Keiji（Journal of Chemical Theory and Computation） 10 （ 10 ）4184-4188 Oct. 2014
■Mechanisms of chemical and catalytic reactions
・Research Objective: Investigation of unique structural, electronic, and reactive properties of cyclic disilene derivatives.
- Title: Silicon Analogues of Cyclopropyl Radical Derived from a Highly Stable Cyclic Disilene Compound Featuring a Si–Br Bond, Ohno Ryoma, Ota Kei, Nishimura Nagisa, Taniguchi Kanta, Kurokawa Shuma, Wakabayashi Tomonari, Hatanaka Miho, Rosas-Sánchez Alfredo, Hashizume Daisuke, Matsuo Tsukasa （Journal of the American Chemical Society） 146 （ 36 ） 24911-24924 Sep. 2024
・Research Objective: Development of a metal-complex-catalyzed allenic compound synthesis and mechanistic study of product selectivity
- Title: Catalytic Regio- and Enantioselective Proton Migration from Skipped Enynes to Allenes, Wei Xiao-Feng, Wakaki Takayuki, Itoh Taisuke, Li Hong-Liang, Yoshimura Takayoshi, Miyazaki Aya, Oisaki Kounosuke, Hatanaka Miho, Shimizu Yohei, Kanai Motomu（Chem） 5 （ 3 ） 585-599 Mar. 2019.
■Material Science and Nanotechnology
・Research Objective: Investigation on the oxidation reactivity of boron-doped aluminum nanoclusters
- Title: Oxidative Activation of Small Aluminum Nanoclusters with Boron Atom Substitution prior to Completing the Endohedral B@Al12 Superatom, Inoue Tomoya, Hatanaka Miho, Nakajima Atsushi （Journal of the American Chemical Society） 145 （ 42 ） 23088-23097 Oct. 2023
・Research Objective: Identification of substructures governing the luminescence intensity in lanthanide complexes and molecular design for high-performance emitters
- Title: Computational study on the luminescence quantum yields of terbium complexes with 2,2’-bipyridine derivative ligands , Hatanaka Miho, Osawa Ayato, Wakabayashi Tomonari, Morokuma Keiji, Hasegawa Miki（Physical Chemistry Chemical Physics） 20 （ 5 ） 3328-3333 Feb. 2018
・Research Objective: Elucidation of thermosensitive color change in lanthanide luminescent materials and formulation of design principles
- Title: Organic linkers control the thermosensitivity of the emission intensities from Tb(III) and Eu(III) in a chameleon polymer, Hatanaka Miho, Hirai Yuichi, Kitagawa Yuichi, Nakanishi Takayuki, Hasegawa Yasuchika, Morokuma Keiji（Chemical Science） 8 （ 1 ） 423-429 Jan. 2017

Areas of Research

・Understanding and Designing Functional Materials Using Theoretical, Computational, and Information Chemistry
・Acceleration of Functional Material Development through Machine Learning
・Basic Physical Chemistry

Social Contributions

・Enhancing Industrial Efficiency
・Advancing Sustainable Technologies
・Accelerating Pharmaceutical and Material Innovations
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